diff --git a/news/multiple-contribution.rst b/news/multiple-contribution.rst
new file mode 100644
index 0000000..f37b6aa
--- /dev/null
+++ b/news/multiple-contribution.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* No news added: Support multiple contribution refinement.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>
diff --git a/src/diffpy/apps/refinebase/parametric_model.py b/src/diffpy/apps/refinebase/parametric_model.py
index a906628..9e2af6b 100644
--- a/src/diffpy/apps/refinebase/parametric_model.py
+++ b/src/diffpy/apps/refinebase/parametric_model.py
@@ -1,13 +1,17 @@
 import logging
 import re
+from pathlib import Path
 
 import networkx as nx
+from pyobjcryst import loadCrystal
 
 from diffpy.srfit.fitbase import FitContribution
 from diffpy.srfit.fitbase.parameter import Parameter, ParameterProxy
 from diffpy.srfit.pdf.pdfgenerator import PDFGenerator
 from diffpy.srfit.structure import constrain_as_space_group
-from diffpy.structure import Structure
+from diffpy.srfit.structure.diffpyparset import DiffpyStructureParSet
+from diffpy.srfit.structure.objcrystparset import ObjCrystCrystalParSet
+from diffpy.structure.parsers import get_parser
 
 # NOTE: MCP server prefers logging for output
 logger = logging.getLogger(__name__)
@@ -152,9 +156,13 @@ def residual(self):
 
 
 class ParametricModelEquation(ParametricModel):
-    def __init__(self, name, equation_str=None):
+    def __init__(self, name, equation_str=None, from_model_name=None):
         super().__init__(name=name)
         self.equation_str = None
+        if from_model_name is not None:
+            for name, obj in from_model_name.calc_obj.__dict__.items():
+                if name not in ["name", "profile", "_observers"]:
+                    setattr(self.calc_obj, name, obj)
         if equation_str:
             self.set_equation(equation_str)
 
@@ -170,14 +178,6 @@ def set_equation(self, equation_str):
     def get_equation(self):
         return self.equation_str
 
-    def set_residual_equation(self, residual_equation_str):
-        self.residual_equation = residual_equation_str
-        self.calc_obj.set_residual_equation(residual_equation_str)
-        self._rebuild_graph()
-
-    def get_residual_equation(self):
-        return self.residual_equation
-
     def evaluate(self):
         yc = self.calc_obj._eq()
         if (
@@ -194,60 +194,150 @@ def residual(self):
 class ParametricModelPDF(ParametricModel):
     # NOTE: qmin, qmax, stype(scattering type) are meta handled
     #   throughout the loaded profile in the refinement session
-    def __init__(self, name, structure: Structure):
+    def __init__(
+        self,
+        name,
+        structure_file_path=None,
+        from_model_name=None,
+        structure_lib="Diffpy",
+    ):
         super().__init__(name=name)
         self.calc_obj = PDFGenerator(name)
-        self.calc_obj.setStructure(structure)
+        if structure_file_path is not None:
+            stru_parser = get_parser("auto")
+            structure = stru_parser.parse(
+                Path(structure_file_path).read_text()
+            )
+            sg = getattr(stru_parser, "spacegroup", None)
+            self.space_group_symbol = sg.short_name if sg is not None else "P1"
+            if structure_lib == "Diffpy":
+                self.calc_obj.setStructure(structure)
+            elif structure_lib == "PyObjcryst":
+                structure = loadCrystal(structure_file_path)
+                self.calc_obj.setStructure(structure)
+            else:
+                raise ValueError(
+                    f"Unsupported structure library: {structure_lib} "
+                    "Please use 'Diffpy' or 'PyObjcryst'."
+                )
+        elif from_model_name is not None:
+            self.calc_obj.setPhase(from_model_name.calc_obj.phase)
+            self.space_group_symbol = from_model_name.space_group_symbol
+        else:
+            raise ValueError(
+                "Either structure_file or from_model must be provided."
+            )
+        self.sgpar_names = []
         self._rebuild_graph()
-        self._hide_dependent_parameters()
 
-    def _hide_dependent_parameters(self):
-        dependent_par_names = [
-            r"\.U21$",
-            r"\.U31$",
-            r"\.U32$",  # U21=U12, U31=U13, U32=U23
-            r"\.Biso",
-            r"\.B\d{2}",  # Bij = Uij * 8 * pi^2
-            r"\.occupancy$",  # occupancy=oc
-        ]
+    def _hide_dependent_parameters(self, use_uiso=True):
+        if use_uiso:
+            dependent_par_names = [
+                r"\.U21$",
+                r"\.U31$",
+                r"\.U32$",  # U21=U12, U31=U13, U32=U23
+                r"\.Biso",
+                r"\.B\d{2}",  # Bij = Uij * 8 * pi^2
+                r"\.occupancy$",  # occupancy=oc
+            ]
+        else:
+            dependent_par_names = [
+                r"\.B21$",
+                r"\.B31$",
+                r"\.B32$",
+                r"\.Uiso",
+                r"\.U\d{2}",
+                r"\.occupancy$",  # occupancy=oc
+            ]
         regex = re.compile("|".join(dependent_par_names))
         for par_name in self.parameters.keys():
             if regex.search(par_name):
                 self._graph.nodes[par_name]["constrained_or_constant"] = True
 
-    def constrain_symmetry(self, spacegroup_symbol):
-        space_group_parset = constrain_as_space_group(
-            self.calc_obj.phase, spacegroup_symbol
-        )
+    def constrain_symmetry(self, spacegroup_symbol=None, use_uiso=True):
+        if spacegroup_symbol is None:
+            spacegroup_symbol = self.space_group_symbol
+        if isinstance(self.calc_obj.phase, DiffpyStructureParSet):
+            space_group_parset = constrain_as_space_group(
+                self.calc_obj.phase, spacegroup_symbol
+            )
+            self._hide_dependent_parameters(use_uiso=use_uiso)
+        elif isinstance(self.calc_obj.phase, ObjCrystCrystalParSet):
+            if use_uiso is not False:
+                use_uiso = False
+                logger.warning(
+                    "ObjCrystCrystalParSet prefers using the letter B instead "
+                    "U for ADP parameters."
+                )
+            self._hide_dependent_parameters(use_uiso=use_uiso)
+        else:
+            raise ValueError(
+                "Unsupported calculation object type."
+                "Currently supported types are "
+                "DiffpyStructureParSet and ObjCrystCrystalParSet."
+            )
         # hide constrained parameters in the graph
-        symmetry_par_names = [
-            r"\.a$",
-            r"\.b$",
-            r"\.c$",
-            r"\.alpha$",
-            r"\.beta$",
-            r"\.gamma$",
-            r"\.x$",
-            r"\.y$",
-            r"\.z$",
-            r"\.Uiso$",
-            r"\.U11$",
-            r"\.U22$",
-            r"\.U33$",
-            r"\.U12$",
-            r"\.U13$",
-            r"\.U23$",
-        ]
+        if use_uiso:
+            symmetry_par_names = [
+                r"\.a$",
+                r"\.b$",
+                r"\.c$",
+                r"\.alpha$",
+                r"\.beta$",
+                r"\.gamma$",
+                r"\.x$",
+                r"\.y$",
+                r"\.z$",
+                r"\.Uiso$",
+                r"\.U11$",
+                r"\.U22$",
+                r"\.U33$",
+                r"\.U12$",
+                r"\.U13$",
+                r"\.U23$",
+            ]
+        else:
+            symmetry_par_names = [
+                r"\.a$",
+                r"\.b$",
+                r"\.c$",
+                r"\.alpha$",
+                r"\.beta$",
+                r"\.gamma$",
+                r"\.x$",
+                r"\.y$",
+                r"\.z$",
+                r"\.Biso$",
+                r"\.B11$",
+                r"\.B22$",
+                r"\.B33$",
+                r"\.B12$",
+                r"\.B13$",
+                r"\.B23$",
+            ]
         free_variables = []
-        for latpar in space_group_parset.latpars:
-            free_variables.append(latpar)
-        for adpar in space_group_parset.adppars:
-            free_variables.append(adpar)
-        for xyzpar in space_group_parset.xyzpars:
-            free_variables.append(xyzpar)
+        if isinstance(self.calc_obj.phase, DiffpyStructureParSet):
+            for latpar in space_group_parset.latpars:
+                free_variables.append(latpar)
+            for adpar in space_group_parset.adppars:
+                free_variables.append(adpar)
+            for xyzpar in space_group_parset.xyzpars:
+                free_variables.append(xyzpar)
+        elif isinstance(self.calc_obj.phase, ObjCrystCrystalParSet):
+            for par in self.calc_obj.phase.sgpars:
+                free_variables.append(par)
         for i in range(len(free_variables)):
             while isinstance(free_variables[i], ParameterProxy):
                 free_variables[i] = free_variables[i].par
+            organized_name = ".".join(
+                [
+                    obj.name
+                    for obj in self.calc_obj._locate_managed_object(
+                        free_variables[i]
+                    )
+                ]
+            )
+            self.sgpar_names.append(organized_name)
         symmetry_par_regex = re.compile("|".join(symmetry_par_names))
         for par_name, par in self.parameters.items():
             if symmetry_par_regex.search(par_name):
diff --git a/src/diffpy/apps/refinebase/refinement_server.py b/src/diffpy/apps/refinebase/refinement_server.py
index 78f0f38..7e27097 100644
--- a/src/diffpy/apps/refinebase/refinement_server.py
+++ b/src/diffpy/apps/refinebase/refinement_server.py
@@ -16,7 +16,7 @@ def refine_general():
 1. Load the profile
 2. Ensure the profile's meta is consistent with the experiment settings.
 3. Add the parametric model
-4. Check the tunable independent parameters
+4. Check the tunable independent parameters by listing them.
 5. Initialize necessary parameters
 6. Perform the refinement
 """
@@ -34,7 +34,7 @@ def refine_include_pdf():
     spacegroup symmetry.
 5. Add another parametric equation model if needed to consider
 additional factors, e.g. scale, and combine them with the PDF model.
-6. Check the tunable independent parameters
+6. Check the tunable independent parameters by listing them.
 7. Initialize necessary parameters
 8. Perform the refinement
 """
@@ -80,8 +80,8 @@ async def set_profile_calculation_range(
     profile_name: Annotated[
         str, "Name of the profile to set the calculation range for"
     ],
-    xmin: Annotated[float, "Start of the calculation range"],
-    xmax: Annotated[float, "End of the calculation range"],
+    xmin: Annotated[float, "Start of the calculation range"] = None,
+    xmax: Annotated[float, "End of the calculation range"] = None,
     dx: Annotated[float, "Step size for the calculation range"] = None,
 ) -> str:
     """Set the calculation range for a profile in the refinement session."""
@@ -122,25 +122,42 @@ async def remove_profile(
 
 
 @mcp.tool()
-async def add_model_from_equation(
-    equation_str: Annotated[str, "Equation for the parametric model"],
+async def add_equation_model(
     model_name: Annotated[str, "Name of the parametric model"] = uuid.uuid4(),
+    equation_str: Annotated[str, "Equation for the parametric model"] = None,
+    from_model_name: Annotated[
+        str, "Name of the existing model to base the new model on"
+    ] = None,
 ) -> str:
-    """Add an equation-based parametric model to the refinement session."""
-    session.add_model_from_equation(
-        equation_str=equation_str, model_name=model_name
+    """Add an equation-based parametric model to the refinement session.
+
+    Only one of `equation_str` or `from_model_name` should be provided.
+    """
+    session.add_equation_model(
+        equation_str=equation_str,
+        model_name=model_name,
+        from_model_name=from_model_name,
     )
     return f"Model {model_name} added successfully."
 
 
 @mcp.tool()
-async def add_model_from_structure_file(
-    structure_file_path: Annotated[str, "Path to the structure file"],
+async def add_pdf_model(
     model_name: Annotated[str, "Name of the parametric model"] = uuid.uuid4(),
+    structure_file_path: Annotated[str, "Path to the structure file"] = None,
+    from_model_name: Annotated[
+        str, "Name of the existing model to base the new model on"
+    ] = None,
+    structure_lib: Annotated[
+        str, "Structure library to use, either 'Diffpy' or 'PyObjcryst'"
+    ] = "Diffpy",
 ) -> str:
     """Add a structure-file-based parametric model to the session."""
-    session.add_model_from_structure_file(
-        structure_file_path=structure_file_path, model_name=model_name
+    session.add_pdf_model(
+        model_name=model_name,
+        structure_file_path=structure_file_path,
+        from_model_name=from_model_name,
+        structure_lib=structure_lib,
     )
     return f"Model {model_name} added successfully."
 
@@ -155,20 +172,6 @@ async def set_model_equation(
     return f"Equation for model {model_name} set successfully."
 
 
-@mcp.tool()
-async def set_model_residual_equation(
-    model_name: Annotated[str, "Name of the parametric model"],
-    residual_equation: Annotated[
-        str, "New residual equation for the parametric model"
-    ],
-) -> str:
-    """Set the residual equation for an existing parametric model."""
-    session.set_model_residual_equation(
-        model_name=model_name, residual_equation=residual_equation
-    )
-    return f"Residual equation for model {model_name} set successfully."
-
-
 @mcp.tool()
 async def get_model_evaluation(
     model_name: Annotated[str, "Name of the parametric model"],
@@ -225,12 +228,19 @@ async def remove_model(
 @mcp.tool()
 async def constrain_pdf_model_space_group_symmetry(
     model_name: Annotated[str, "Name of the parametric model"],
-    space_group: Annotated[str, "Space group to constrain the model to"],
+    space_group: Annotated[
+        str, "Space group to constrain the model to"
+    ] = None,
 ) -> str:
-    """Constrain a parametric model to a specific space group symmetry."""
+    """Constrain a parametric model to a specific space group symmetry.
+
+    If no space group is provided, the model will be constrained to
+    its current space group parsed from its structure.
+    """
     session.constrain_pdf_model_space_group_symmetry(model_name, space_group)
     return (
-        f"Model {model_name} constrained to space group {space_group} "
+        f"Model {model_name} constrained to space group "
+        f"{session.models_dict[model_name].space_group_symbol} "
         f"successfully."
     )
 
@@ -250,7 +260,9 @@ async def list_models() -> list[str]:
 @mcp.tool()
 async def combine_models(
     parent_model_name: Annotated[str, "Name of the parent parametric model"],
-    child_model_name: Annotated[str, "Name of the child parametric model"],
+    child_model_names: Annotated[
+        list[str], "Names of the child parametric models"
+    ],
     symbol: Annotated[
         str, "Symbol to use for child model in the parent model's equation"
     ],
@@ -258,24 +270,25 @@ async def combine_models(
     """
     Combine two parametric models by registering the child to the parent model.
     """
-    session.combine_models(parent_model_name, child_model_name, symbol)
+    session.combine_models(parent_model_name, child_model_names, symbol)
     return (
         f"Models {parent_model_name} and "
-        f"{child_model_name} combined successfully."
+        f"{child_model_names} combined successfully."
     )
 
 
 @mcp.tool()
-async def set_variable_value(
-    variable_name: Annotated[str, "Name of the variable to set"],
-    value: Annotated[float, "Value to set for the variable"],
+async def set_variables_value(
+    name_value_dict: Annotated[
+        dict, "Mapping of variable names to the values to set them to"
+    ],
 ) -> str:
     """
     Set the value of a specific variable in a parametric model.
     """
-    session.set_variable_value(variable_name, value)
+    session.set_variables_value(name_value_dict)
 
-    return f"Variable '{variable_name}' is set to {value}."
+    return f"Variables '{name_value_dict}' are set."
 
 
 @mcp.tool()
@@ -315,6 +328,23 @@ async def list_model_parameters(
     return f"Parameters for model '{model_name}': {parameters}"
 
 
+@mcp.tool()
+async def list_recipe_parameters(
+    recipe_name: Annotated[str, "Name of the recipe"],
+) -> str:
+    """
+    List all parameters of a specific recipe.
+    """
+    if recipe_name not in session.recipes_dict:
+        raise ValueError(f"Recipe with ID {recipe_name} does not exist.")
+
+    recipe = session.recipes_dict[recipe_name]
+    parameters = {
+        node_id: par.value for node_id, par in recipe._parameters.items()
+    }
+    return f"Parameters for recipe '{recipe_name}': {parameters}"
+
+
 @mcp.tool()
 async def solve(
     profile_names: Annotated[
@@ -324,10 +354,25 @@ async def solve(
         list[str], "List of model IDs to use in the refinement"
     ],
     variable_names: Annotated[list[str], "List of variable names to refine"],
-    weights: Annotated[list[float], "List of weights for each profile"] = None,
-    initial_values: Annotated[
-        list[float], "List of initial values for each variable"
+    residual_equations: Annotated[
+        list[str], "List of residual equations for each profile"
+    ] = None,
+    constraints: Annotated[
+        list[str], "List of constraints to apply during the refinement"
+    ] = None,
+    restraints: Annotated[
+        list[str], "List of restraints to apply during the refinement"
+    ] = None,
+    name: Annotated[str, "Name of the refinement session"] = None,
+    weights: Annotated[
+        list[float], "List of weights for each refinement profile"
+    ] = None,
+    metas: Annotated[
+        list[dict], "List of metadata dictionaries for each profile"
     ] = None,
+    include_sgpars: Annotated[
+        bool, "Whether to also include sgpars from the models automatically"
+    ] = False,
 ) -> str:
     """
     Perform a refinement using the specified profiles, models, and variables.
@@ -336,8 +381,13 @@ async def solve(
         profile_names,
         model_names,
         variable_names,
+        residual_equations=residual_equations,
+        constraints=constraints,
+        restraints=restraints,
+        name=name,
         weights=weights,
-        initial_values=initial_values,
+        metas=metas,
+        include_sgpars=include_sgpars,
     )
 
     return out_string
diff --git a/src/diffpy/apps/refinebase/refinement_session.py b/src/diffpy/apps/refinebase/refinement_session.py
index 7f47346..5b14eb2 100644
--- a/src/diffpy/apps/refinebase/refinement_session.py
+++ b/src/diffpy/apps/refinebase/refinement_session.py
@@ -92,8 +92,8 @@ def update_profile_meta(self, profile_name: str, meta: dict):
     def set_profile_calculation_range(
         self,
         profile_name: str,
-        xmin,
-        xmax,
+        xmin=None,
+        xmax=None,
         dx=None,
     ):
         profile = self.profiles_dict[profile_name]
@@ -104,29 +104,62 @@ def set_profile_calculation_points(self, profile_name: str, x):
         profile = self.profiles_dict[profile_name]
         profile.set_calculation_points(x)
 
-    def add_model_from_equation(self, model_name: str, equation_str):
+    def add_equation_model(
+        self, model_name: str, equation_str=None, from_model_name=None
+    ):
         from diffpy.apps.refinebase.parametric_model import (
             ParametricModelEquation,
         )
 
         if model_name in self.models_dict:
             raise ValueError(f"Model with ID {model_name} already exists.")
-        model = ParametricModelEquation(model_name, equation_str)
+        if equation_str is not None:
+            model = ParametricModelEquation(model_name, equation_str)
+        elif from_model_name is not None:
+            if from_model_name not in self.models_dict:
+                raise ValueError(
+                    f"Model with ID {from_model_name} does not exist."
+                )
+            model = ParametricModelEquation(
+                model_name, from_model_name=from_model_name
+            )
+        else:
+            raise ValueError(
+                "Either equation_str or from_model must be provided."
+            )
         self.models_dict[model_name] = model
 
-    def add_model_from_structure_file(
-        self, model_name: str, structure_file_path: str
+    def add_pdf_model(
+        self,
+        model_name: str,
+        structure_file_path=None,
+        from_model_name=None,
+        structure_lib="Diffpy",
     ):
         from diffpy.apps.refinebase.parametric_model import (
             ParametricModelPDF,
         )
-        from diffpy.structure import Structure
 
         if model_name in self.models_dict:
             raise ValueError(f"Model with ID {model_name} already exists.")
-        stru = Structure()
-        stru.read(structure_file_path)
-        pdf_model = ParametricModelPDF(model_name, structure=stru)
+        if structure_file_path is not None:
+            pdf_model = ParametricModelPDF(
+                model_name,
+                structure_file_path=structure_file_path,
+                structure_lib=structure_lib,
+            )
+        elif from_model_name is not None:
+            if from_model_name not in self.models_dict:
+                raise ValueError(
+                    f"Model with ID {from_model_name} does not exist."
+                )
+            pdf_model = ParametricModelPDF(
+                model_name, from_model_name=self.models_dict[from_model_name]
+            )
+        else:
+            raise ValueError(
+                "Either structure_file_path or from_model must be provided."
+            )
         self.models_dict[model_name] = pdf_model
 
     def remove_model(self, model_name: str):
@@ -135,19 +168,25 @@ def remove_model(self, model_name: str):
         del self.models_dict[model_name]
 
     def combine_models(
-        self, parent_model_name: str, child_model_name: str, symbol: str = None
+        self,
+        parent_model_name: str,
+        child_model_names: list[str],
+        symbol: str = None,
     ):
         if parent_model_name not in self.models_dict:
             raise ValueError(
                 f"Parent model '{parent_model_name}' not found in the session."
             )
-        if child_model_name not in self.models_dict:
-            raise ValueError(
-                f"Child model '{child_model_name}' not found in the session."
-            )
+        for child_model_name in child_model_names:
+            if child_model_name not in self.models_dict:
+                raise ValueError(
+                    f"Child model '{child_model_name}' not "
+                    "found in the session."
+                )
         parent_model = self.models_dict[parent_model_name]
-        child_model = self.models_dict[child_model_name]
-        parent_model.register_submodel(child_model, symbol)
+        for child_model_name in child_model_names:
+            child_model = self.models_dict[child_model_name]
+            parent_model.register_submodel(child_model, symbol)
 
     @check_model_exists
     def set_model_equation(self, model_name: str, equation: str):
@@ -212,7 +251,7 @@ def get_model_evaluation(self, model_name: str):
 
     @check_model_exists
     def constrain_pdf_model_space_group_symmetry(
-        self, model_name, space_group
+        self, model_name, space_group=None
     ):
         model = self.models_dict[model_name]
         if not isinstance(model, ParametricModelPDF):
@@ -221,15 +260,25 @@ def constrain_pdf_model_space_group_symmetry(
             )
         model.constrain_symmetry(space_group)
 
-    def set_variable_value(self, variable_name, value):
-        variable = self.get_variable(variable_name)["obj"]
-        variable.value = value
+    def set_variables_value(self, name_value_dict):
+        for variable_name, value in name_value_dict.items():
+            variable = self.get_variable(variable_name)["obj"]
+            variable.value = value
 
     def get_variable(self, variable_name):
         objs = variable_name.split(".")
-        if objs[0] not in self.models_dict:
-            raise ValueError(f"Model '{objs[0]}' not found in the session.")
-        if variable_name not in self.models_dict[objs[0]].parameters:
+        if (
+            objs[0] not in self.models_dict
+            or variable_name not in self.models_dict[objs[0]].parameters
+        ):
+            for recipe in self.recipes_dict.values():
+                if variable_name in recipe._parameters:
+                    variable_obj = recipe._parameters[variable_name]
+                    return {
+                        "name": variable_name,
+                        "value": variable_obj.value,
+                        "obj": variable_obj,
+                    }
             raise ValueError(
                 f"Variable '{variable_name}' not found in "
                 f"the model '{objs[0]}'."
@@ -244,50 +293,82 @@ def get_variable(self, variable_name):
 
     def _solve(
         self,
+        name,
         profiles,
         models,
-        variables,
-        id=uuid.uuid4(),
+        variable_names,
+        constraints=None,
+        restraints=None,
         weights=None,
-        initial_values=None,
+        residual_equations=None,
         metas=None,
+        verbose_iterations=0,
     ):
+        # NOTE: restraints to be implemented
         recipe = FitRecipe()
-        self.recipes_dict[id] = recipe
+        self.recipes_dict[name] = recipe
         if weights is None:
-            weights = numpy.ones(len(profiles)) / len(profiles)
+            weights = numpy.ones(len(profiles))
+        if residual_equations is None:
+            residual_equations = ["chiv"] * len(profiles)
         if metas is not None:
             for i in range(len(metas)):
                 profiles[i].meta.update(metas[i])
         for i in range(len(models)):
             if isinstance(models[i], ParametricModelEquation):
                 models[i].set_profile(profiles[i])
-                recipe.add_contribution(
-                    models[i]._contribution, weight=weights[i]
-                )
+                models[i].calc_obj.set_residual_equation(residual_equations[i])
+                recipe.add_contribution(models[i].calc_obj, weight=weights[i])
             elif isinstance(models[i], ParametricModelPDF):
                 contribution = FitContribution(models[i].name)
                 contribution.add_profile_generator(models[i].calc_obj)
                 contribution.set_profile(profiles[i])
+                contribution.set_residual_equation(residual_equations[i])
                 models[i].set_profile(profiles[i])
                 recipe.add_contribution(contribution, weight=weights[i])
 
-        # Add variables
-        if initial_values is not None:
-            for var, val in zip(variables, initial_values):
-                var.value = val
-        if len(set([var.name for var in variables])) != len(variables):
-            raise ValueError(
-                "Duplicate variable names found. Please ensure that "
-                "each variable to be refined has a unique name."
-            )
-        for var in variables:
-            recipe.add_variable(var)
-        # Refine the recipe
+        if constraints:
+            for var_name, value in constraints[0].items():
+                if var_name not in recipe._parameters:
+                    recipe.create_new_variable(var_name, value)
+            for constraint_name, constraint_eq_str in constraints[1].items():
+                constraint_var = self.get_variable(constraint_name)["obj"]
+                recipe.add_constraint(constraint_var, constraint_eq_str)
+
+        variables = [self.get_variable(name)["obj"] for name in variable_names]
+        variable_names = ["_".join(name.split(".")) for name in variable_names]
+        for i, var in enumerate(variables):
+            if var in recipe._parameters.values():
+                continue
+            recipe.add_variable(var, name=variable_names[i])
+
+        residual_fn = recipe.residual
+        if verbose_iterations:
+            call_counter = {"n": 0}
+
+            def _verbose_residual(p, _orig=residual_fn, _counter=call_counter):
+                r = _orig(p)
+                _counter["n"] += 1
+                if _counter["n"] <= verbose_iterations:
+                    names = recipe.getNames()
+                    print(f"--- solve() call {_counter['n']} ---")
+                    for pname, pval in zip(names, p):
+                        print(f"    {pname} = {pval}")
+                    print(
+                        "    sum(residual**2) = "
+                        f"{numpy.sum(numpy.asarray(r) ** 2):.6f}"
+                    )
+                return r
+
+            residual_fn = _verbose_residual
+
         recipe.fix("all")
-        for i in range(len(variables)):
-            recipe.free(variables[i].name)
-            least_squares(recipe.residual, recipe.getValues(), x_scale="jac")
+        for i in range(len(variable_names)):
+            recipe.free(variable_names[i])
+            least_squares(
+                recipe.residual,
+                recipe.getValues(),
+            )
         return FitResults(recipe).get_results_string()
 
     def solve(
@@ -295,10 +376,14 @@ def solve(
         profile_names,
         model_names,
         variable_names,
-        id=None,
+        residual_equations=None,
+        constraints=None,
+        restraints=None,
+        name=uuid.uuid4(),
         weights=None,
-        initial_values=None,
         metas=None,
+        include_sgpars=False,
+        verbose_iterations=0,
     ):
         profiles = []
         for profile_name in profile_names:
@@ -316,18 +401,25 @@ def solve(
                 )
             models.append(self.models_dict[model_name])
 
-        variables = []
-        for variable_name in variable_names:
-            variables.append(self.get_variable(variable_name)["obj"])
+        if include_sgpars:
+            for model in models:
+                if isinstance(model, ParametricModelPDF):
+                    for sgpar_name in model.sgpar_names:
+                        if sgpar_name in variable_names:
+                            continue
+                        variable_names.append(sgpar_name)
 
         return self._solve(
             profiles=profiles,
             models=models,
-            variables=variables,
-            id=id,
+            variable_names=variable_names,
+            residual_equations=residual_equations,
+            constraints=constraints,
+            restraints=restraints,
+            name=name,
             weights=weights,
-            initial_values=initial_values,
             metas=metas,
+            verbose_iterations=verbose_iterations,
         )
 
     def plot(self):
diff --git a/tests/conftest.py b/tests/conftest.py
index 90a031a..e60c74a 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -3,8 +3,6 @@
 
 import numpy
 import pytest
-from helper import make_cmi_recipe
-from scipy.optimize import least_squares
 
 from diffpy.srfit.fitbase import (
     Profile,
@@ -43,42 +41,3 @@ def sine_profile():
     sine_profile = Profile()
     sine_profile.setObservedProfile(xobs, yobs)
     return sine_profile
-
-
-@pytest.fixture(scope="session")
-def ni_refined_parameters():
-    structure_path = Path(__file__).parent / "data" / "Ni.cif"
-    profile_path = Path(__file__).parent / "data" / "Ni.gr"
-    initial_pv_dict = {
-        "s0": 0.4,
-        "qdamp": 0.04,
-        "qbroad": 0.02,
-        "G1_a": 3.52,
-        "G1_delta2": 2,
-        "G1_Uiso_0": 0.005,
-    }
-    variables_to_refine = [
-        "G1_a",
-        "s0",
-        "G1_Uiso_0",
-        "G1_delta2",
-        "qdamp",
-        "qbroad",
-    ]
-    diffpycmi_recipe = make_cmi_recipe(
-        str(structure_path), str(profile_path), initial_pv_dict
-    )
-    diffpycmi_recipe.fithooks[0].verbose = 0
-    diffpycmi_recipe.fix("all")
-
-    for var_name in variables_to_refine:
-        diffpycmi_recipe.free(var_name)
-        least_squares(
-            diffpycmi_recipe.residual,
-            diffpycmi_recipe.values,
-            x_scale="jac",
-        )
-    diffpy_pv_dict = {}
-    for pname, parameter in diffpycmi_recipe._parameters.items():
-        diffpy_pv_dict[pname] = parameter.value
-    return diffpy_pv_dict
diff --git a/tests/data/ni-q27r100-neutron.gr b/tests/data/ni-q27r100-neutron.gr
new file mode 100644
index 0000000..1b18d9a
--- /dev/null
+++ b/tests/data/ni-q27r100-neutron.gr
@@ -0,0 +1,10052 @@
+# History written: Tue May  6 11:04:33 2008
+# produced by bozin
+# ##### Run Information     runCorrection=T
+# prep=gsas     machine=npdf
+# run=npdf_03315     background=npdf_03001
+# smooth=2    smoothParam=32 32 0    backKillThresh=-1.0
+# in beam: radius=0.45325     height=4.5
+# temp=300     runTitle=Run 3315: Ni commercial, RT_stick
+#
+# ##### Vanadium     runCorrection=T
+# run=npdf_03000     background=npdf_03001
+# smooth=2    smoothParam=32 32 0    vanKillThresh=-1.0    vBackKillThresh=-1.0
+# in beam: radius=0.47625     height=4.5
+#
+# ##### Container     runCorrection=T
+# run=npdf_03002     background=npdf_03001
+# smooth=2    smoothParam=32 32 0    cBackKillThresh=-1.0
+# wallThick=0.023     atomDensity=0.072110
+# atomic information: scattCS=5.100     absorpCS=5.080
+#
+# ##### Sample Material     numElements=1     NormLaue=0.00000
+# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS
+#   Ni        1.0000   58.693     13.3000        5.2000      4.49000
+# density=7.0     effDensity=2.8777
+#
+# ##### Banks=4  deltaQ=0.01  matchRef=0  matchScal=T  matchOffset=T
+# bank   angle   blendQmin   blendQmax       (0.0 means no info)
+#   1     46.6        0.87    21.63
+#   2     90.0        1.51    37.66
+#   3    119.0        1.84    45.96
+#   4    148.0        2.05    51.25
+#
+# ##### Program Specific Information
+# ## Ft     calcError=1     (1 for true, 0 for false)
+# numRpoints=10000     maxR=100.0     numDensity=0.0   intMaxR=1.5
+# ## Damp     Qmin=0.87     Qmax=27.0     startDampQ=27.0    QAveMin=0.6
+# dampFuncType=0     modEqn=1.0000*S(Q) +0.0000 +0.0000*Q     dampExtraToZero=0
+# ## Blend     numBanks=4     banks=1,2,3,4
+# soqCorrFile=
+# ## Soqd     minProcOut=0
+# samPlazcek=1     vanPlazcek=1     smoothData=0     modifyData=1
+# ## Corps     minProcOut=0     numBanksMiss=0
+#
+# ##### prepgsas     prepOutput=1     numBanksMiss=0       fileExt=gsa
+# instParamFile=npdf_TL-displex_2018.iparm
+# numBanksAdd=0
+# numBanksMult=0
+##### start data
+#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit
+#S 1 - PDF from PDFgetN
+#P0  -68.04163   47.30471    0.14884    0.13136    1.50  0.1091
+#L r G(r) dr dG(r)
+  0.010      1.144
+  0.020      2.258
+  0.030      3.312
+  0.040      4.279
+  0.050      5.135
+  0.060      5.862
+  0.070      6.445
+  0.080      6.875
+  0.090      7.150
+  0.100      7.272
+  0.110      7.249
+  0.120      7.093
+  0.130      6.820
+  0.140      6.449
+  0.150      6.002
+  0.160      5.500
+  0.170      4.965
+  0.180      4.416
+  0.190      3.874
+  0.200      3.354
+  0.210      2.868
+  0.220      2.426
+  0.230      2.034
+  0.240      1.694
+  0.250      1.405
+  0.260      1.163
+  0.270      0.964
+  0.280      0.800
+  0.290      0.662
+  0.300      0.542
+  0.310      0.433
+  0.320      0.326
+  0.330      0.217
+  0.340      0.101
+  0.350     -0.024
+  0.360     -0.160
+  0.370     -0.305
+  0.380     -0.459
+  0.390     -0.616
+  0.400     -0.775
+  0.410     -0.930
+  0.420     -1.077
+  0.430     -1.214
+  0.440     -1.337
+  0.450     -1.445
+  0.460     -1.536
+  0.470     -1.612
+  0.480     -1.672
+  0.490     -1.721
+  0.500     -1.759
+  0.510     -1.792
+  0.520     -1.821
+  0.530     -1.851
+  0.540     -1.883
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+  0.560     -1.964
+  0.570     -2.013
+  0.580     -2.068
+  0.590     -2.126
+  0.600     -2.184
+  0.610     -2.241
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+  0.720     -2.072
+  0.730     -1.991
+  0.740     -1.912
+  0.750     -1.839
+  0.760     -1.776
+  0.770     -1.726
+  0.780     -1.691
+  0.790     -1.672
+  0.800     -1.669
+  0.810     -1.680
+  0.820     -1.704
+  0.830     -1.736
+  0.840     -1.773
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+  1.000     -1.202
+  1.010     -1.164
+  1.020     -1.145
+  1.030     -1.146
+  1.040     -1.165
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+  1.100     -1.525
+  1.110     -1.586
+  1.120     -1.636
+  1.130     -1.671
+  1.140     -1.690
+  1.150     -1.692
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+  1.220     -1.382
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+  1.240     -1.300
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+  1.330     -1.600
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+  1.450     -1.571
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+  1.800     -2.003
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+  1.860     -2.165
+  1.870     -2.123
+  1.880     -2.066
+  1.890     -1.999
+  1.900     -1.927
+  1.910     -1.856
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+  1.930     -1.740
+  1.940     -1.704
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+  1.960     -1.695
+  1.970     -1.725
+  1.980     -1.775
+  1.990     -1.844
+  2.000     -1.927
+  2.010     -2.018
+  2.020     -2.112
+  2.030     -2.202
+  2.040     -2.281
+  2.050     -2.344
+  2.060     -2.385
+  2.070     -2.402
+  2.080     -2.394
+  2.090     -2.359
+  2.100     -2.302
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+  2.120     -2.137
+  2.130     -2.044
+  2.140     -1.953
+  2.150     -1.873
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+  2.170     -1.775
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+  2.280     -1.993
+  2.290     -1.717
+  2.300     -1.309
+  2.310     -0.757
+  2.320     -0.048
+  2.330      0.820
+  2.340      1.848
+  2.350      3.028
+  2.360      4.345
+  2.370      5.779
+  2.380      7.303
+  2.390      8.885
+  2.400     10.488
+  2.410     12.073
+  2.420     13.599
+  2.430     15.023
+  2.440     16.307
+  2.450     17.414
+  2.460     18.310
+  2.470     18.970
+  2.480     19.373
+  2.490     19.508
+  2.500     19.371
+  2.510     18.966
+  2.520     18.306
+  2.530     17.411
+  2.540     16.307
+  2.550     15.027
+  2.560     13.609
+  2.570     12.090
+  2.580     10.513
+  2.590      8.918
+  2.600      7.343
+  2.610      5.824
+  2.620      4.393
+  2.630      3.075
+  2.640      1.889
+  2.650      0.850
+  2.660     -0.036
+  2.670     -0.768
+  2.680     -1.351
+  2.690     -1.796
+  2.700     -2.116
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+  2.720     -2.457
+  2.730     -2.517
+  2.740     -2.531
+  2.750     -2.518
+  2.760     -2.495
+  2.770     -2.477
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+  2.790     -2.498
+  2.800     -2.548
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+  2.820     -2.736
+  2.830     -2.866
+  2.840     -3.014
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+  2.860     -3.327
+  2.870     -3.477
+  2.880     -3.613
+  2.890     -3.727
+  2.900     -3.817
+  2.910     -3.878
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+  2.930     -3.916
+  2.940     -3.897
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+  2.960     -3.808
+  2.970     -3.750
+  2.980     -3.691
+  2.990     -3.640
+  3.000     -3.600
+  3.010     -3.577
+  3.020     -3.575
+  3.030     -3.594
+  3.040     -3.635
+  3.050     -3.696
+  3.060     -3.774
+  3.070     -3.864
+  3.080     -3.960
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+  3.100     -4.151
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+  3.120     -4.299
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+  3.170     -4.292
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+  3.200     -4.046
+  3.210     -3.946
+  3.220     -3.844
+  3.230     -3.746
+  3.240     -3.655
+  3.250     -3.574
+  3.260     -3.503
+  3.270     -3.442
+  3.280     -3.388
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+  3.300     -3.287
+  3.310     -3.228
+  3.320     -3.153
+  3.330     -3.056
+  3.340     -2.928
+  3.350     -2.764
+  3.360     -2.558
+  3.370     -2.306
+  3.380     -2.006
+  3.390     -1.659
+  3.400     -1.268
+  3.410     -0.838
+  3.420     -0.377
+  3.430      0.105
+  3.440      0.596
+  3.450      1.083
+  3.460      1.552
+  3.470      1.988
+  3.480      2.380
+  3.490      2.713
+  3.500      2.976
+  3.510      3.162
+  3.520      3.262
+  3.530      3.275
+  3.540      3.199
+  3.550      3.036
+  3.560      2.791
+  3.570      2.473
+  3.580      2.091
+  3.590      1.657
+  3.600      1.184
+  3.610      0.685
+  3.620      0.173
+  3.630     -0.338
+  3.640     -0.837
+  3.650     -1.313
+  3.660     -1.758
+  3.670     -2.165
+  3.680     -2.531
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+ 95.300     -3.100
+ 95.310     -3.070
+ 95.320     -3.027
+ 95.330     -2.974
+ 95.340     -2.915
+ 95.350     -2.850
+ 95.360     -2.785
+ 95.370     -2.720
+ 95.380     -2.658
+ 95.390     -2.602
+ 95.400     -2.552
+ 95.410     -2.509
+ 95.420     -2.473
+ 95.430     -2.443
+ 95.440     -2.417
+ 95.450     -2.395
+ 95.460     -2.372
+ 95.470     -2.347
+ 95.480     -2.316
+ 95.490     -2.277
+ 95.500     -2.225
+ 95.510     -2.160
+ 95.520     -2.079
+ 95.530     -1.980
+ 95.540     -1.862
+ 95.550     -1.725
+ 95.560     -1.570
+ 95.570     -1.398
+ 95.580     -1.211
+ 95.590     -1.011
+ 95.600     -0.800
+ 95.610     -0.582
+ 95.620     -0.359
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+ 95.670      0.723
+ 95.680      0.920
+ 95.690      1.108
+ 95.700      1.288
+ 95.710      1.460
+ 95.720      1.624
+ 95.730      1.783
+ 95.740      1.937
+ 95.750      2.087
+ 95.760      2.236
+ 95.770      2.384
+ 95.780      2.532
+ 95.790      2.680
+ 95.800      2.828
+ 95.810      2.975
+ 95.820      3.121
+ 95.830      3.264
+ 95.840      3.402
+ 95.850      3.532
+ 95.860      3.654
+ 95.870      3.765
+ 95.880      3.862
+ 95.890      3.943
+ 95.900      4.008
+ 95.910      4.054
+ 95.920      4.081
+ 95.930      4.089
+ 95.940      4.078
+ 95.950      4.048
+ 95.960      4.001
+ 95.970      3.939
+ 95.980      3.863
+ 95.990      3.776
+ 96.000      3.679
+ 96.010      3.576
+ 96.020      3.468
+ 96.030      3.357
+ 96.040      3.245
+ 96.050      3.134
+ 96.060      3.025
+ 96.070      2.918
+ 96.080      2.814
+ 96.090      2.713
+ 96.100      2.614
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+ 96.120      2.424
+ 96.130      2.331
+ 96.140      2.238
+ 96.150      2.146
+ 96.160      2.053
+ 96.170      1.959
+ 96.180      1.865
+ 96.190      1.770
+ 96.200      1.675
+ 96.210      1.581
+ 96.220      1.487
+ 96.230      1.396
+ 96.240      1.309
+ 96.250      1.225
+ 96.260      1.147
+ 96.270      1.075
+ 96.280      1.010
+ 96.290      0.953
+ 96.300      0.902
+ 96.310      0.860
+ 96.320      0.824
+ 96.330      0.794
+ 96.340      0.770
+ 96.350      0.750
+ 96.360      0.733
+ 96.370      0.717
+ 96.380      0.700
+ 96.390      0.680
+ 96.400      0.657
+ 96.410      0.629
+ 96.420      0.593
+ 96.430      0.549
+ 96.440      0.496
+ 96.450      0.433
+ 96.460      0.360
+ 96.470      0.277
+ 96.480      0.183
+ 96.490      0.080
+ 96.500     -0.033
+ 96.510     -0.154
+ 96.520     -0.282
+ 96.530     -0.417
+ 96.540     -0.556
+ 96.550     -0.699
+ 96.560     -0.845
+ 96.570     -0.991
+ 96.580     -1.138
+ 96.590     -1.284
+ 96.600     -1.428
+ 96.610     -1.570
+ 96.620     -1.709
+ 96.630     -1.844
+ 96.640     -1.976
+ 96.650     -2.103
+ 96.660     -2.226
+ 96.670     -2.344
+ 96.680     -2.458
+ 96.690     -2.567
+ 96.700     -2.671
+ 96.710     -2.769
+ 96.720     -2.863
+ 96.730     -2.950
+ 96.740     -3.031
+ 96.750     -3.105
+ 96.760     -3.171
+ 96.770     -3.229
+ 96.780     -3.277
+ 96.790     -3.314
+ 96.800     -3.341
+ 96.810     -3.355
+ 96.820     -3.355
+ 96.830     -3.342
+ 96.840     -3.315
+ 96.850     -3.273
+ 96.860     -3.216
+ 96.870     -3.144
+ 96.880     -3.058
+ 96.890     -2.958
+ 96.900     -2.845
+ 96.910     -2.719
+ 96.920     -2.583
+ 96.930     -2.438
+ 96.940     -2.284
+ 96.950     -2.124
+ 96.960     -1.960
+ 96.970     -1.792
+ 96.980     -1.622
+ 96.990     -1.452
+ 97.000     -1.282
+ 97.010     -1.113
+ 97.020     -0.947
+ 97.030     -0.784
+ 97.040     -0.623
+ 97.050     -0.465
+ 97.060     -0.310
+ 97.070     -0.158
+ 97.080     -0.009
+ 97.090      0.138
+ 97.100      0.283
+ 97.110      0.426
+ 97.120      0.566
+ 97.130      0.703
+ 97.140      0.836
+ 97.150      0.966
+ 97.160      1.089
+ 97.170      1.205
+ 97.180      1.312
+ 97.190      1.408
+ 97.200      1.492
+ 97.210      1.561
+ 97.220      1.614
+ 97.230      1.649
+ 97.240      1.663
+ 97.250      1.658
+ 97.260      1.630
+ 97.270      1.581
+ 97.280      1.509
+ 97.290      1.416
+ 97.300      1.303
+ 97.310      1.171
+ 97.320      1.021
+ 97.330      0.857
+ 97.340      0.680
+ 97.350      0.492
+ 97.360      0.297
+ 97.370      0.098
+ 97.380     -0.104
+ 97.390     -0.307
+ 97.400     -0.507
+ 97.410     -0.703
+ 97.420     -0.894
+ 97.430     -1.078
+ 97.440     -1.254
+ 97.450     -1.423
+ 97.460     -1.583
+ 97.470     -1.734
+ 97.480     -1.876
+ 97.490     -2.009
+ 97.500     -2.132
+ 97.510     -2.246
+ 97.520     -2.350
+ 97.530     -2.443
+ 97.540     -2.524
+ 97.550     -2.593
+ 97.560     -2.647
+ 97.570     -2.685
+ 97.580     -2.706
+ 97.590     -2.706
+ 97.600     -2.686
+ 97.610     -2.643
+ 97.620     -2.575
+ 97.630     -2.481
+ 97.640     -2.361
+ 97.650     -2.215
+ 97.660     -2.041
+ 97.670     -1.842
+ 97.680     -1.617
+ 97.690     -1.370
+ 97.700     -1.103
+ 97.710     -0.817
+ 97.720     -0.517
+ 97.730     -0.206
+ 97.740      0.112
+ 97.750      0.433
+ 97.760      0.755
+ 97.770      1.071
+ 97.780      1.380
+ 97.790      1.679
+ 97.800      1.964
+ 97.810      2.232
+ 97.820      2.482
+ 97.830      2.714
+ 97.840      2.924
+ 97.850      3.114
+ 97.860      3.283
+ 97.870      3.431
+ 97.880      3.559
+ 97.890      3.667
+ 97.900      3.757
+ 97.910      3.828
+ 97.920      3.883
+ 97.930      3.921
+ 97.940      3.944
+ 97.950      3.952
+ 97.960      3.945
+ 97.970      3.923
+ 97.980      3.887
+ 97.990      3.838
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+ 98.020      3.602
+ 98.030      3.495
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+ 98.050      3.240
+ 98.060      3.093
+ 98.070      2.934
+ 98.080      2.764
+ 98.090      2.585
+ 98.100      2.397
+ 98.110      2.204
+ 98.120      2.006
+ 98.130      1.806
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+ 98.150      1.405
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+ 98.180      0.825
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+ 98.240     -0.170
+ 98.250     -0.314
+ 98.260     -0.454
+ 98.270     -0.590
+ 98.280     -0.724
+ 98.290     -0.855
+ 98.300     -0.985
+ 98.310     -1.114
+ 98.320     -1.241
+ 98.330     -1.368
+ 98.340     -1.492
+ 98.350     -1.613
+ 98.360     -1.731
+ 98.370     -1.843
+ 98.380     -1.948
+ 98.390     -2.044
+ 98.400     -2.130
+ 98.410     -2.205
+ 98.420     -2.265
+ 98.430     -2.311
+ 98.440     -2.341
+ 98.450     -2.354
+ 98.460     -2.351
+ 98.470     -2.331
+ 98.480     -2.295
+ 98.490     -2.243
+ 98.500     -2.178
+ 98.510     -2.100
+ 98.520     -2.011
+ 98.530     -1.914
+ 98.540     -1.810
+ 98.550     -1.700
+ 98.560     -1.588
+ 98.570     -1.473
+ 98.580     -1.358
+ 98.590     -1.243
+ 98.600     -1.127
+ 98.610     -1.012
+ 98.620     -0.897
+ 98.630     -0.780
+ 98.640     -0.662
+ 98.650     -0.539
+ 98.660     -0.412
+ 98.670     -0.279
+ 98.680     -0.138
+ 98.690      0.012
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+ 98.710      0.338
+ 98.720      0.516
+ 98.730      0.701
+ 98.740      0.893
+ 98.750      1.090
+ 98.760      1.290
+ 98.770      1.490
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+ 98.790      1.875
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+ 98.810      2.219
+ 98.820      2.368
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+ 98.840      2.603
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+ 98.860      2.743
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+ 98.910      2.662
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+ 98.930      2.486
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+ 99.160     -0.507
+ 99.170     -0.677
+ 99.180     -0.849
+ 99.190     -1.022
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+ 99.210     -1.360
+ 99.220     -1.522
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+ 99.250     -1.961
+ 99.260     -2.088
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+ 99.290     -2.404
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+ 99.310     -2.564
+ 99.320     -2.630
+ 99.330     -2.689
+ 99.340     -2.741
+ 99.350     -2.786
+ 99.360     -2.827
+ 99.370     -2.862
+ 99.380     -2.894
+ 99.390     -2.921
+ 99.400     -2.945
+ 99.410     -2.965
+ 99.420     -2.981
+ 99.430     -2.992
+ 99.440     -2.999
+ 99.450     -3.001
+ 99.460     -2.997
+ 99.470     -2.989
+ 99.480     -2.975
+ 99.490     -2.956
+ 99.500     -2.931
+ 99.510     -2.902
+ 99.520     -2.868
+ 99.530     -2.830
+ 99.540     -2.789
+ 99.550     -2.744
+ 99.560     -2.697
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+ 99.590     -2.539
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+ 99.610     -2.422
+ 99.620     -2.359
+ 99.630     -2.292
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+ 99.670     -1.974
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+ 99.740     -1.194
+ 99.750     -1.066
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+ 99.770     -0.806
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+ 99.790     -0.549
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+ 99.820     -0.185
+ 99.830     -0.071
+ 99.840      0.041
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+ 99.880      0.476
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+ 99.920      0.949
+ 99.930      1.081
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+ 99.990      1.986
+100.000      2.146
diff --git a/tests/data/ni-q27r60-xray.gr b/tests/data/ni-q27r60-xray.gr
new file mode 100644
index 0000000..e325eeb
--- /dev/null
+++ b/tests/data/ni-q27r60-xray.gr
@@ -0,0 +1,6133 @@
+History written: Mon Apr 21 20:48:28 2008
+Produced by
+####### Get_XPDF #######
+
+##### General_Setting
+title=X-ray PDF
+workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2
+sourcedir=C:\Program Files\PDFgetX2\
+logfile=.pdfgetx2.log
+quiet=0    debug=0    autosave_isa=1    savefilenamebase=ni300mesh_300k_nor_1-5
+iqfilesurfix=.iq    sqfilesurfix=.sq    fqfilesurfix=.fq    grfilesurfix=.gr
+
+##### DataFileFormat
+datatype=1    (0:SPEC, 1:CHI, 2:nxm column, 3:unknown)
+num_skiplines=3    comment_id=#    delimiter=
+### SPEC Format    scan_id=#S    scan_delimiter=
+columnname_id=#L    columnname_delimiter=
+data_id=    data_delimiter=
+### CHI Format
+### nxm column Format
+### End of file format
+
+##### Data&Background
+samfile=ni300mesh_300k_nor_1-5.chi    num_sams=1
+sambkgfile=kapton_bgrd_300k_nor_2-3.chi    num_sambkgs=1
+confile=    num_cons=1
+conbkgfile=    num_conbkgs=1
+det#  used  xcol detcol deterrcol xmin  xmax  add_det  mul_det   add_bkg  mul_bkg  add_con  mul_con  add_conbkg   mul_conbkg
+  0    1    0    1    3    0.600000    35.0000    0.000000    1.00000    0.000000    1.00000    0.000000    1.00000    0.000000    1.00000
+
+##### Experiment_Setup
+title=PDF analysis
+user=me
+facility=In house
+temperature=300.000    containermut=0.000500000    filtermut=0.0200000
+## X-Ray   radiationtype=3
+           (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize)
+lambda=0.142773    energy=86.8406    polartype=0    polardegree=1.00000
+## MonoChromator  crystaltype=0    (0:Perfect, 1:Mosaic, 2:None)
+position=0    (0:Primary beam, 1:Diffracted beam)
+dspacetype=0    (0:Si{111}, 1:Ge{111}, 2:Customize)    dspacing=3.13200
+
+##### Sample_Setup information    num_atoms=1
+#L symbol valence fractions z user_f1 user_f2 user_macoef
+  Ni    0.00   1.000000    28   0.000000   0.000000   0.001000
+geometry=2    mut=0.50000000    numberdensity=0.00600000
+thickness=2.00000    packingFraction=0.500000    theory_mut=0.0350063
+
+##### GetIQ_Setup
+xformat=1
+smoothcorr_isa=0    selfnormalize_isa=0
+#L par_name sample sample_bkg  container container_bkg
+smooth_degree  2    2    2    2
+smooth_width  6    6    6    6
+selfnormalize 0    0    0    0
+filtercorr_isa=0    samfiltercorr_isa=0    sambkgfiltercorr_isa=0
+confiltercorr_isa=0    conbkgfiltercorr_isa=0
+scatveffcorr_isa=1    samconveffcorr_isa=1    sambkgveffcorr_isa=0
+conbkgveffcorr_isa=0
+nonegative_isa=1    negativevalue=-1.00000
+
+##### Calibration_Data
+## Detection efficiency energy dependence    detedepxaxis=0
+detedepfunctype=0    detedep_elastic=1.00000    detedep_fluores=1.80000
+detedep_quadra=0.000000    detedep_spline=0.000000    detedep_file=
+## Detector transmission energy dependence    dettcoefxaxis=0
+dettcoeffunctype=0    dettcoef_elastic=0.950000    dettcoef_fluores=0.600000
+dettcoef_quadra=0.000000    dettcoef_spline=0.000000    dettcoef_file=
+
+##### IQ_Simulation
+### Elastic    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+### Compton    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+### Fluores    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+
+##### Correction_Setup    corrmethod=0
+oblincident_isa=1    dettranscoef=0.980000    samfluore_isa=1
+samfluoretype=0    samfluorescale=0.15000000
+multiscat_isa=1    xraypolar_isa=1    samabsorp_isa=1
+highqscale_isa=1    highqratio=0.600000    scaleconst=0.016825338
+scaleconst_theory=0.016825338
+comptonscat_isa=1    rulandwin_isa=0    rulandintewidth=0.0100000
+comptonmethod=0    breitdirac_isa=1    breitdiracexponent=3
+detefficiency_isa=1    detefficiencytype=2    (0-1: linear, 2-3: quadratic)
+detefficiency_a=0.10293460    detefficiency_b=-0.0093982075
+lauediffuse_isa=1
+weight_isa=1    weighttype=0    (0: <ASF>^2, 1: <ASF^2>, 2: Data Smoothed)
+weightsmoothrmin=3.00000    weightsmoothwidth=100    weightsmoothcycles=600
+editsq_isa=0    editsqtype=0    add_sq=0.000000    mul_sq=1.00000
+editsqsmoothrmin=3.00000    editsqsmoothwidth=100    editsqsmoothcycles=600
+smoothdata_isa=0    smoothfunctype=0    smoothqmin=12.0000    smoothboxwidth=9
+interpolateqmin_isa=0    qmininterpolationtype=0
+dampfq_isa=0    dampfqtype=0    dampfqwidth=23.0000
+
+##### SqGr_Optimization Setup
+ftmethod=0
+## S(q)  qmin=0.010000    qmax=27.000000    qgrid=0.000000
+## G(r)  rmin=0.010000    rmax=60.000000    rgrid=0.010000
+## SqOptimization  sqoptfunction=1
+optqmin=20.0000    optqmax=40.0000    optqgrid=0.000000
+optrmin=0.000000    optrmax=2.20000    optrgrid=0.0200000
+maxiter=20    relstep=0.000000    weighttype=0    weightfunc=0
+fitbkgmult_isa=0    fitsampmut_isa=1    fitpolariz_isa=1
+fitoblique_isa=0    fitfluores_isa=0
+fitrulandw_isa=0    fitenergya_isa=1    fitenergyb_isa=1
+fitsimurulandw_isa=1    fitDetEdepfluores_isa=0    fitDetEdepquadra_isa=0
+fitDetEdepspline_isa=0    fitDetTCoefElastic_isa=0    fitDetTCoefFluores_isa=0
+fitDetTcoefquadra_isa=0    fitDetTcoefspline_isa=0
+
+##### Save&Plot Settings
+datatype=GrData    iqcorrtype=Int    iqsimutype=SimuIq
+sqcorrtype=Oblin    sqtofqtype=DampFq
+gropttype=OptFq    miscdatatype=AtomASF
+##### start data
+#F ni300mesh_300k_nor_1-5.gr
+#D Mon Apr 21 21:05:49 2008
+#C
+#S 1    G(r)
+#D
+#L r(A)    G(r)    d_r    d_Gr
+  1.000000e-002    6.873431e-002   -7.539822e-004    2.439251e-004
+  2.000000e-002    1.419026e-001   -1.507964e-003    4.744725e-004
+  3.000000e-002    2.235165e-001   -2.261947e-003    6.791041e-004
+  4.000000e-002    3.167721e-001   -3.015929e-003    8.469137e-004
+  5.000000e-002    4.237112e-001   -3.769911e-003    9.693333e-004
+  6.000000e-002    5.449630e-001   -4.523893e-003    1.040720e-003
+  7.000000e-002    6.795808e-001   -5.277876e-003    1.058818e-003
+  8.000000e-002    8.249905e-001   -6.031858e-003    1.025121e-003
+  9.000000e-002    9.770511e-001   -6.785840e-003    9.452417e-004
+  1.000000e-001    1.130230e+000   -7.539822e-003    8.295807e-004
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+  5.891000e+001   -4.349925e-002   -4.441709e+000    7.793616e-004
+  5.892000e+001   -4.158074e-002   -4.442463e+000    7.796692e-004
+  5.893000e+001   -3.929647e-002   -4.443217e+000    7.800568e-004
+  5.894000e+001   -3.660076e-002   -4.443971e+000    7.804181e-004
+  5.895000e+001   -3.345062e-002   -4.444725e+000    7.806543e-004
+  5.896000e+001   -2.981162e-002   -4.445479e+000    7.807014e-004
+  5.897000e+001   -2.566329e-002   -4.446233e+000    7.805473e-004
+  5.898000e+001   -2.100369e-002   -4.446987e+000    7.802347e-004
+  5.899000e+001   -1.585269e-002   -4.447741e+000    7.798500e-004
+  5.900000e+001   -1.025366e-002   -4.448495e+000    7.794990e-004
+  5.901000e+001   -4.273522e-003   -4.449249e+000    7.792783e-004
+  5.902000e+001    1.999119e-003   -4.450003e+000    7.792487e-004
+  5.903000e+001    8.457409e-003   -4.450757e+000    7.794182e-004
+  5.904000e+001    1.498126e-002   -4.451511e+000    7.797400e-004
+  5.905000e+001    2.144351e-002   -4.452265e+000    7.801257e-004
+  5.906000e+001    2.771685e-002   -4.453019e+000    7.804695e-004
+  5.907000e+001    3.368103e-002   -4.453773e+000    7.806774e-004
+  5.908000e+001    3.922980e-002   -4.454527e+000    7.806927e-004
+  5.909000e+001    4.427715e-002   -4.455281e+000    7.805117e-004
+  5.910000e+001    4.876230e-002   -4.456035e+000    7.801844e-004
+  5.911000e+001    5.265312e-002   -4.456789e+000    7.798009e-004
+  5.912000e+001    5.594756e-002   -4.457543e+000    7.794667e-004
+  5.913000e+001    5.867316e-002   -4.458297e+000    7.792738e-004
+  5.914000e+001    6.088436e-002   -4.459051e+000    7.792752e-004
+  5.915000e+001    6.265790e-002   -4.459805e+000    7.794704e-004
+  5.916000e+001    6.408656e-002   -4.460559e+000    7.798055e-004
+  5.917000e+001    6.527153e-002   -4.461313e+000    7.801880e-004
+  5.918000e+001    6.631405e-002   -4.462067e+000    7.805124e-004
+  5.919000e+001    6.730677e-002   -4.462821e+000    7.806893e-004
+  5.920000e+001    6.832546e-002   -4.463575e+000    7.806697e-004
+  5.921000e+001    6.942164e-002   -4.464329e+000    7.804583e-004
+  5.922000e+001    7.061676e-002   -4.465083e+000    7.801125e-004
+  5.923000e+001    7.189822e-002   -4.465837e+000    7.797263e-004
+  5.924000e+001    7.321773e-002   -4.466591e+000    7.794054e-004
+  5.925000e+001    7.449206e-002   -4.467345e+000    7.792373e-004
+  5.926000e+001    7.560633e-002   -4.468099e+000    7.792679e-004
+  5.927000e+001    7.641965e-002   -4.468853e+000    7.794883e-004
+  5.928000e+001    7.677283e-002   -4.469607e+000    7.798377e-004
+  5.929000e+001    7.649777e-002   -4.470361e+000    7.802197e-004
+  5.930000e+001    7.542784e-002   -4.471115e+000    7.805293e-004
+  5.931000e+001    7.340883e-002   -4.471869e+000    7.806813e-004
+  5.932000e+001    7.030968e-002   -4.472623e+000    7.806340e-004
+  5.933000e+001    6.603221e-002   -4.473377e+000    7.804000e-004
+  5.934000e+001    6.051949e-002   -4.474131e+000    7.800434e-004
+  5.935000e+001    5.376200e-002   -4.474885e+000    7.796617e-004
+  5.936000e+001    4.580137e-002   -4.475638e+000    7.793598e-004
+  5.937000e+001    3.673138e-002   -4.476392e+000    7.792210e-004
+  5.938000e+001    2.669596e-002   -4.477146e+000    7.792836e-004
+  5.939000e+001    1.588450e-002   -4.477900e+000    7.795309e-004
+  5.940000e+001    4.524525e-003   -4.478654e+000    7.798954e-004
+  5.941000e+001   -7.127787e-003   -4.479408e+000    7.802774e-004
+  5.942000e+001   -1.879872e-002   -4.480162e+000    7.805727e-004
+  5.943000e+001   -3.020913e-002   -4.480916e+000    7.807007e-004
+  5.944000e+001   -4.108687e-002   -4.481670e+000    7.806268e-004
+  5.945000e+001   -5.117877e-002   -4.482424e+000    7.803715e-004
+  5.946000e+001   -6.026154e-002   -4.483178e+000    7.800049e-004
+  5.947000e+001   -6.815094e-002   -4.483932e+000    7.796278e-004
+  5.948000e+001   -7.470873e-002   -4.484686e+000    7.793442e-004
+  5.949000e+001   -7.984700e-002   -4.485440e+000    7.792324e-004
+  5.950000e+001   -8.352979e-002   -4.486194e+000    7.793235e-004
+  5.951000e+001   -8.577175e-002   -4.486948e+000    7.795930e-004
+  5.952000e+001   -8.663427e-002   -4.487702e+000    7.799672e-004
+  5.953000e+001   -8.621915e-002   -4.488456e+000    7.803436e-004
+  5.954000e+001   -8.466041e-002   -4.489210e+000    7.806190e-004
+  5.955000e+001   -8.211476e-002   -4.489964e+000    7.807177e-004
+  5.956000e+001   -7.875131e-002   -4.490718e+000    7.806122e-004
+  5.957000e+001   -7.474132e-002   -4.491472e+000    7.803306e-004
+  5.958000e+001   -7.024849e-002   -4.492226e+000    7.799493e-004
+  5.959000e+001   -6.542052e-002   -4.492980e+000    7.795719e-004
+  5.960000e+001   -6.038236e-002   -4.493734e+000    7.793014e-004
+  5.961000e+001   -5.523152e-002   -4.494488e+000    7.792114e-004
+  5.962000e+001   -5.003578e-002   -4.495242e+000    7.793265e-004
+  5.963000e+001   -4.483316e-002   -4.495996e+000    7.796149e-004
+  5.964000e+001   -3.963431e-002   -4.496750e+000    7.799973e-004
+  5.965000e+001   -3.442677e-002   -4.497504e+000    7.803689e-004
+  5.966000e+001   -2.918102e-002   -4.498258e+000    7.806279e-004
+  5.967000e+001   -2.385749e-002   -4.499012e+000    7.807033e-004
+  5.968000e+001   -1.841431e-002   -4.499766e+000    7.805741e-004
+  5.969000e+001   -1.281488e-002   -4.500520e+000    7.802752e-004
+  5.970000e+001   -7.034894e-003   -4.501274e+000    7.798880e-004
+  5.971000e+001   -1.068185e-003   -4.502028e+000    7.795181e-004
+  5.972000e+001    5.069049e-003   -4.502782e+000    7.792665e-004
+  5.973000e+001    1.133595e-002   -4.503536e+000    7.792022e-004
+  5.974000e+001    1.766681e-002   -4.504290e+000    7.793429e-004
+  5.975000e+001    2.397307e-002   -4.505044e+000    7.796503e-004
+  5.976000e+001    3.014732e-002   -4.505798e+000    7.800407e-004
+  5.977000e+001    3.606909e-002   -4.506552e+000    7.804078e-004
+  5.978000e+001    4.161192e-002   -4.507306e+000    7.806520e-004
+  5.979000e+001    4.665142e-002   -4.508060e+000    7.807075e-004
+  5.980000e+001    5.107355e-002   -4.508814e+000    7.805599e-004
+  5.981000e+001    5.478259e-002   -4.509568e+000    7.802504e-004
+  5.982000e+001    5.770831e-002   -4.510322e+000    7.798642e-004
+  5.983000e+001    5.981172e-002   -4.511076e+000    7.795077e-004
+  5.984000e+001    6.108900e-002   -4.511830e+000    7.792791e-004
+  5.985000e+001    6.157334e-002   -4.512584e+000    7.792416e-004
+  5.986000e+001    6.133442e-002   -4.513338e+000    7.794057e-004
+  5.987000e+001    6.047567e-002   -4.514092e+000    7.797270e-004
+  5.988000e+001    5.912928e-002   -4.514846e+000    7.801175e-004
+  5.989000e+001    5.744932e-002   -4.515600e+000    7.804705e-004
+  5.990000e+001    5.560348e-002   -4.516354e+000    7.806898e-004
+  5.991000e+001    5.376369e-002   -4.517108e+000    7.807154e-004
+  5.992000e+001    5.209645e-002   -4.517862e+000    7.805404e-004
+  5.993000e+001    5.075335e-002   -4.518615e+000    7.802123e-004
+  5.994000e+001    4.986234e-002   -4.519369e+000    7.798205e-004
+  5.995000e+001    4.952036e-002   -4.520123e+000    7.794718e-004
+  5.996000e+001    4.978779e-002   -4.520877e+000    7.792614e-004
+  5.997000e+001    5.068493e-002   -4.521631e+000    7.792464e-004
+  5.998000e+001    5.219086e-002   -4.522385e+000    7.794303e-004
+  5.999000e+001    5.424471e-002   -4.523139e+000    7.797623e-004
diff --git a/tests/data/si-q27r60-xray.gr b/tests/data/si-q27r60-xray.gr
new file mode 100644
index 0000000..e25d579
--- /dev/null
+++ b/tests/data/si-q27r60-xray.gr
@@ -0,0 +1,6133 @@
+History written: Mon Apr 21 20:48:28 2008
+Produced by
+####### Get_XPDF #######
+
+##### General_Setting
+title=X-ray PDF
+workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2
+sourcedir=C:\Program Files\PDFgetX2\
+logfile=.pdfgetx2.log
+quiet=0    debug=0    autosave_isa=1    savefilenamebase=si325_mesh_300k_nor_4-8
+iqfilesurfix=.iq    sqfilesurfix=.sq    fqfilesurfix=.fq    grfilesurfix=.gr
+
+##### DataFileFormat
+datatype=1    (0:SPEC, 1:CHI, 2:nxm column, 3:unknown)
+num_skiplines=3    comment_id=#    delimiter=
+### SPEC Format    scan_id=#S    scan_delimiter=
+columnname_id=#L    columnname_delimiter=
+data_id=    data_delimiter=
+### CHI Format
+### nxm column Format
+### End of file format
+
+##### Data&Background
+samfile=si325_mesh_300k_nor_4-8.chi    num_sams=1
+sambkgfile=kapton_bgrd_300k_nor_2-3.chi    num_sambkgs=1
+confile=    num_cons=1
+conbkgfile=    num_conbkgs=1
+det#  used  xcol detcol deterrcol xmin  xmax  add_det  mul_det   add_bkg  mul_bkg  add_con  mul_con  add_conbkg   mul_conbkg
+  0    1    0    1    3    0.600000    32.0000    0.000000    1.00000    0.000000    1.00000    0.000000    1.00000    0.000000    1.00000
+
+##### Experiment_Setup
+title=PDF analysis
+user=me
+facility=In house
+temperature=300.000    containermut=0.000500000    filtermut=0.0200000
+## X-Ray   radiationtype=3
+           (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize)
+lambda=0.142773    energy=86.8406    polartype=0    polardegree=1.00000
+## MonoChromator  crystaltype=0    (0:Perfect, 1:Mosaic, 2:None)
+position=0    (0:Primary beam, 1:Diffracted beam)
+dspacetype=0    (0:Si{111}, 1:Ge{111}, 2:Customize)    dspacing=3.13200
+
+##### Sample_Setup information    num_atoms=1
+#L symbol valence fractions z user_f1 user_f2 user_macoef
+  Si    0.00   1.000000    14   0.000000   0.000000   0.001000
+geometry=2    mut=0.50000000    numberdensity=0.00600000
+thickness=2.00000    packingFraction=0.500000    theory_mut=0.00579218
+
+##### GetIQ_Setup
+xformat=1
+smoothcorr_isa=0    selfnormalize_isa=0
+#L par_name sample sample_bkg  container container_bkg
+smooth_degree  2    2    2    2
+smooth_width  6    6    6    6
+selfnormalize 0    0    0    0
+filtercorr_isa=0    samfiltercorr_isa=0    sambkgfiltercorr_isa=0
+confiltercorr_isa=0    conbkgfiltercorr_isa=0
+scatveffcorr_isa=1    samconveffcorr_isa=1    sambkgveffcorr_isa=0
+conbkgveffcorr_isa=0
+nonegative_isa=1    negativevalue=-1.00000
+
+##### Calibration_Data
+## Detection efficiency energy dependence    detedepxaxis=0
+detedepfunctype=0    detedep_elastic=1.00000    detedep_fluores=1.80000
+detedep_quadra=0.000000    detedep_spline=0.000000    detedep_file=
+## Detector transmission energy dependence    dettcoefxaxis=0
+dettcoeffunctype=0    dettcoef_elastic=0.950000    dettcoef_fluores=0.600000
+dettcoef_quadra=0.000000    dettcoef_spline=0.000000    dettcoef_file=
+
+##### IQ_Simulation
+### Elastic    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+### Compton    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+### Fluores    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+
+##### Correction_Setup    corrmethod=0
+oblincident_isa=1    dettranscoef=0.980000    samfluore_isa=1
+samfluoretype=0    samfluorescale=15.000000
+multiscat_isa=1    xraypolar_isa=1    samabsorp_isa=1
+highqscale_isa=1    highqratio=0.600000    scaleconst=0.039181914
+scaleconst_theory=0.039181914
+comptonscat_isa=1    rulandwin_isa=0    rulandintewidth=0.0100000
+comptonmethod=0    breitdirac_isa=1    breitdiracexponent=3
+detefficiency_isa=1    detefficiencytype=2    (0-1: linear, 2-3: quadratic)
+detefficiency_a=-0.054826792    detefficiency_b=0.028062565
+lauediffuse_isa=1
+weight_isa=1    weighttype=0    (0: <ASF>^2, 1: <ASF^2>, 2: Data Smoothed)
+weightsmoothrmin=3.00000    weightsmoothwidth=100    weightsmoothcycles=600
+editsq_isa=0    editsqtype=0    add_sq=0.000000    mul_sq=1.00000
+editsqsmoothrmin=3.00000    editsqsmoothwidth=100    editsqsmoothcycles=600
+smoothdata_isa=0    smoothfunctype=0    smoothqmin=12.0000    smoothboxwidth=9
+interpolateqmin_isa=0    qmininterpolationtype=0
+dampfq_isa=0    dampfqtype=0    dampfqwidth=23.0000
+
+##### SqGr_Optimization Setup
+ftmethod=0
+## S(q)  qmin=0.010000    qmax=27.000000    qgrid=0.000000
+## G(r)  rmin=0.010000    rmax=60.000000    rgrid=0.010000
+## SqOptimization  sqoptfunction=1
+optqmin=15.0000    optqmax=40.0000    optqgrid=0.000000
+optrmin=0.000000    optrmax=2.20000    optrgrid=0.0200000
+maxiter=20    relstep=0.000000    weighttype=0    weightfunc=0
+fitbkgmult_isa=0    fitsampmut_isa=1    fitpolariz_isa=1
+fitoblique_isa=0    fitfluores_isa=0
+fitrulandw_isa=0    fitenergya_isa=1    fitenergyb_isa=1
+fitsimurulandw_isa=1    fitDetEdepfluores_isa=0    fitDetEdepquadra_isa=0
+fitDetEdepspline_isa=0    fitDetTCoefElastic_isa=0    fitDetTCoefFluores_isa=0
+fitDetTcoefquadra_isa=0    fitDetTcoefspline_isa=0
+
+##### Save&Plot Settings
+datatype=GrData    iqcorrtype=Int    iqsimutype=SimuIq
+sqcorrtype=Oblin    sqtofqtype=DampFq
+gropttype=OptFq    miscdatatype=AtomASF
+##### start data
+#F si325_mesh_300k_nor_4-8.gr
+#D Mon Apr 21 21:17:23 2008
+#C
+#S 1    G(r)
+#D
+#L r(A)    G(r)    d_r    d_Gr
+  1.000000e-002    1.105784e-001   -7.539822e-004    1.802192e-003
+  2.000000e-002    2.199684e-001   -1.507964e-003    3.521449e-003
+  3.000000e-002    3.270088e-001   -2.261947e-003    5.079115e-003
+  4.000000e-002    4.305913e-001   -3.015929e-003    6.404892e-003
+  5.000000e-002    5.296853e-001   -3.769911e-003    7.440527e-003
+  6.000000e-002    6.233606e-001   -4.523893e-003    8.142955e-003
+  7.000000e-002    7.108060e-001   -5.277876e-003    8.486813e-003
+  8.000000e-002    7.913456e-001   -6.031858e-003    8.466340e-003
+  9.000000e-002    8.644501e-001   -6.785840e-003    8.096858e-003
+  1.000000e-001    9.297440e-001   -7.539822e-003    7.416456e-003
+  1.100000e-001    9.870074e-001   -8.293804e-003    6.489448e-003
+  1.200000e-001    1.036173e+000   -9.047787e-003    5.415684e-003
+  1.300000e-001    1.077320e+000   -9.801769e-003    4.355248e-003
+  1.400000e-001    1.110658e+000   -1.055575e-002    3.575199e-003
+  1.500000e-001    1.136512e+000   -1.130973e-002    3.413945e-003
+  1.600000e-001    1.155303e+000   -1.206372e-002    3.933423e-003
+  1.700000e-001    1.167523e+000   -1.281770e-002    4.815308e-003
+  1.800000e-001    1.173706e+000   -1.357168e-002    5.750912e-003
+  1.900000e-001    1.174409e+000   -1.432566e-002    6.564132e-003
+  2.000000e-001    1.170178e+000   -1.507964e-002    7.161793e-003
+  2.100000e-001    1.161530e+000   -1.583363e-002    7.497930e-003
+  2.200000e-001    1.148926e+000   -1.658761e-002    7.559422e-003
+  2.300000e-001    1.132758e+000   -1.734159e-002    7.360973e-003
+  2.400000e-001    1.113332e+000   -1.809557e-002    6.944106e-003
+  2.500000e-001    1.090867e+000   -1.884956e-002    6.378589e-003
+  2.600000e-001    1.065491e+000   -1.960354e-002    5.765230e-003
+  2.700000e-001    1.037248e+000   -2.035752e-002    5.235051e-003
+  2.800000e-001    1.006114e+000   -2.111150e-002    4.928301e-003
+  2.900000e-001    9.720130e-001   -2.186548e-002    4.934465e-003
+  3.000000e-001    9.348463e-001   -2.261947e-002    5.230497e-003
+  3.100000e-001    8.945173e-001   -2.337345e-002    5.699069e-003
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+  5.925000e+001   -7.634780e-002   -4.467345e+000    6.176774e-003
+  5.926000e+001   -7.335817e-002   -4.468099e+000    6.178453e-003
+  5.927000e+001   -6.954145e-002   -4.468853e+000    6.178896e-003
+  5.928000e+001   -6.513958e-002   -4.469607e+000    6.178004e-003
+  5.929000e+001   -6.040941e-002   -4.470361e+000    6.175984e-003
+  5.930000e+001   -5.561180e-002   -4.471115e+000    6.173301e-003
+  5.931000e+001   -5.100048e-002   -4.471869e+000    6.170577e-003
+  5.932000e+001   -4.681113e-002   -4.472623e+000    6.168440e-003
+  5.933000e+001   -4.325124e-002   -4.473377e+000    6.167385e-003
+  5.934000e+001   -4.049115e-002   -4.474131e+000    6.167655e-003
+  5.935000e+001   -3.865665e-002   -4.474885e+000    6.169187e-003
+  5.936000e+001   -3.782353e-002   -4.475638e+000    6.171626e-003
+  5.937000e+001   -3.801422e-002   -4.476392e+000    6.174406e-003
+  5.938000e+001   -3.919672e-002   -4.477146e+000    6.176884e-003
+  5.939000e+001   -4.128595e-002   -4.477900e+000    6.178489e-003
+  5.940000e+001   -4.414726e-002   -4.478654e+000    6.178849e-003
+  5.941000e+001   -4.760208e-002   -4.479408e+000    6.177883e-003
+  5.942000e+001   -5.143551e-002   -4.480162e+000    6.175811e-003
+  5.943000e+001   -5.540529e-002   -4.480916e+000    6.173113e-003
+  5.944000e+001   -5.925206e-002   -4.481670e+000    6.170412e-003
+  5.945000e+001   -6.271026e-002   -4.482424e+000    6.168331e-003
+  5.946000e+001   -6.551922e-002   -4.483178e+000    6.167353e-003
+  5.947000e+001   -6.743413e-002   -4.483932e+000    6.167706e-003
+  5.948000e+001   -6.823625e-002   -4.484686e+000    6.169307e-003
+  5.949000e+001   -6.774212e-002   -4.485440e+000    6.171788e-003
+  5.950000e+001   -6.581121e-002   -4.486194e+000    6.174575e-003
+  5.951000e+001   -6.235197e-002   -4.486948e+000    6.177025e-003
+  5.952000e+001   -5.732582e-002   -4.487702e+000    6.178573e-003
+  5.953000e+001   -5.074912e-002   -4.488456e+000    6.178861e-003
+  5.954000e+001   -4.269299e-002   -4.489210e+000    6.177824e-003
+  5.955000e+001   -3.328103e-002   -4.489964e+000    6.175698e-003
+  5.956000e+001   -2.268517e-002   -4.490718e+000    6.172973e-003
+  5.957000e+001   -1.111968e-002   -4.491472e+000    6.170277e-003
+  5.958000e+001    1.166256e-003   -4.492226e+000    6.168231e-003
+  5.959000e+001    1.389713e-002   -4.492980e+000    6.167308e-003
+  5.960000e+001    2.678053e-002   -4.493734e+000    6.167722e-003
+  5.961000e+001    3.951701e-002   -4.494488e+000    6.169376e-003
+  5.962000e+001    5.181002e-002   -4.495242e+000    6.171890e-003
+  5.963000e+001    6.337555e-002   -4.495996e+000    6.174683e-003
+  5.964000e+001    7.395111e-002   -4.496750e+000    6.177112e-003
+  5.965000e+001    8.330383e-002   -4.497504e+000    6.178618e-003
+  5.966000e+001    9.123736e-002   -4.498258e+000    6.178856e-003
+  5.967000e+001    9.759731e-002   -4.499012e+000    6.177772e-003
+  5.968000e+001    1.022753e-001   -4.499766e+000    6.175616e-003
+  5.969000e+001    1.052112e-001   -4.500520e+000    6.172885e-003
+  5.970000e+001    1.063939e-001   -4.501274e+000    6.170208e-003
+  5.971000e+001    1.058607e-001   -4.502028e+000    6.168202e-003
+  5.972000e+001    1.036942e-001   -4.502782e+000    6.167329e-003
+  5.973000e+001    1.000195e-001   -4.503536e+000    6.167790e-003
+  5.974000e+001    9.499849e-002   -4.504290e+000    6.169476e-003
+  5.975000e+001    8.882436e-002   -4.505044e+000    6.171997e-003
+  5.976000e+001    8.171473e-002   -4.505798e+000    6.174768e-003
+  5.977000e+001    7.390446e-002   -4.506552e+000    6.177152e-003
+  5.978000e+001    6.563822e-002   -4.507306e+000    6.178598e-003
+  5.979000e+001    5.716297e-002   -4.508060e+000    6.178775e-003
+  5.980000e+001    4.872061e-002   -4.508814e+000    6.177644e-003
+  5.981000e+001    4.054111e-002   -4.509568e+000    6.175466e-003
+  5.982000e+001    3.283626e-002   -4.510322e+000    6.172746e-003
+  5.983000e+001    2.579408e-002   -4.511076e+000    6.170112e-003
+  5.984000e+001    1.957425e-002   -4.511830e+000    6.168173e-003
+  5.985000e+001    1.430452e-002   -4.512584e+000    6.167377e-003
+  5.986000e+001    1.007820e-002   -4.513338e+000    6.167909e-003
+  5.987000e+001    6.952773e-003   -4.514092e+000    6.169643e-003
+  5.988000e+001    4.949644e-003   -4.514846e+000    6.172179e-003
+  5.989000e+001    4.055025e-003   -4.515600e+000    6.174928e-003
+  5.990000e+001    4.221840e-003   -4.516354e+000    6.177257e-003
+  5.991000e+001    5.372618e-003   -4.517108e+000    6.178626e-003
+  5.992000e+001    7.403240e-003   -4.517862e+000    6.178721e-003
+  5.993000e+001    1.018741e-002   -4.518615e+000    6.177519e-003
+  5.994000e+001    1.358172e-002   -4.519369e+000    6.175297e-003
+  5.995000e+001    1.743107e-002   -4.520123e+000    6.172568e-003
+  5.996000e+001    2.157437e-002   -4.520877e+000    6.169963e-003
+  5.997000e+001    2.585021e-002   -4.521631e+000    6.168083e-003
+  5.998000e+001    3.010246e-002   -4.522385e+000    6.167364e-003
+  5.999000e+001    3.418543e-002   -4.523139e+000    6.167972e-003
diff --git a/tests/data/si.cif b/tests/data/si.cif
new file mode 100644
index 0000000..ddcf81b
--- /dev/null
+++ b/tests/data/si.cif
@@ -0,0 +1,224 @@
+data_9008565
+_chemical_name 'Silicon'
+loop_
+_publ_author_name
+'Wyckoff R W G'
+_journal_name_full "Crystal Structures"
+_journal_volume 1
+_journal_year 1963
+_journal_page_first 7
+_journal_page_last 83
+_publ_section_title
+;
+ Second edition. Interscience Publishers, New York, New York
+ Sample at T = 300 K
+;
+_chemical_formula_sum 'Si'
+_cell_length_a 5.43070
+_cell_length_b 5.43070
+_cell_length_c 5.43070
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 160.165
+_symmetry_space_group_name_H-M 'F d 3 m'
+loop_
+_symmetry_equiv_pos_as_xyz
+  'x,y,z'
+  'x,1/2+y,1/2+z'
+  '1/2+x,y,1/2+z'
+  '1/2+x,1/2+y,z'
+  '3/4+z,3/4-x,1/4+y'
+  '3/4+z,1/4-x,3/4+y'
+  '1/4+z,3/4-x,3/4+y'
+  '1/4+z,1/4-x,1/4+y'
+  '-y,1/2+z,1/2-x'
+  '-y,+z,-x'
+  '1/2-y,1/2+z,-x'
+  '1/2-y,+z,1/2-x'
+  '3/4+x,3/4-y,1/4+z'
+  '3/4+x,1/4-y,3/4+z'
+  '1/4+x,3/4-y,3/4+z'
+  '1/4+x,1/4-y,1/4+z'
+  '-z,1/2+x,1/2-y'
+  '-z,+x,-y'
+  '1/2-z,1/2+x,-y'
+  '1/2-z,+x,1/2-y'
+  '3/4+y,3/4-z,1/4+x'
+  '3/4+y,1/4-z,3/4+x'
+  '1/4+y,3/4-z,3/4+x'
+  '1/4+y,1/4-z,1/4+x'
+  '-x,1/2+y,1/2-z'
+  '-x,+y,-z'
+  '1/2-x,1/2+y,-z'
+  '1/2-x,+y,1/2-z'
+  '1/2+x,-z,1/2-y'
+  '1/2+x,1/2-z,-y'
+  '+x,-z,-y'
+  '+x,1/2-z,1/2-y'
+  '3/4-z,3/4+y,1/4+x'
+  '3/4-z,1/4+y,3/4+x'
+  '1/4-z,3/4+y,3/4+x'
+  '1/4-z,1/4+y,1/4+x'
+  '1/2+y,-x,1/2-z'
+  '1/2+y,1/2-x,-z'
+  '+y,-x,-z'
+  '+y,1/2-x,1/2-z'
+  '3/4-x,3/4+z,1/4+y'
+  '3/4-x,1/4+z,3/4+y'
+  '1/4-x,3/4+z,3/4+y'
+  '1/4-x,1/4+z,1/4+y'
+  '1/2+z,-y,1/2-x'
+  '1/2+z,1/2-y,-x'
+  '+z,-y,-x'
+  '+z,1/2-y,1/2-x'
+  '3/4-y,3/4+x,1/4+z'
+  '3/4-y,1/4+x,3/4+z'
+  '1/4-y,3/4+x,3/4+z'
+  '1/4-y,1/4+x,1/4+z'
+  'x,1/2+z,1/2+y'
+  'x,+z,+y'
+  '1/2+x,1/2+z,+y'
+  '1/2+x,+z,1/2+y'
+  '1/4-z,3/4-y,3/4-x'
+  '1/4-z,1/4-y,1/4-x'
+  '3/4-z,3/4-y,1/4-x'
+  '3/4-z,1/4-y,3/4-x'
+  'y,1/2+x,1/2+z'
+  'y,+x,+z'
+  '1/2+y,1/2+x,+z'
+  '1/2+y,+x,1/2+z'
+  '1/4-x,3/4-z,3/4-y'
+  '1/4-x,1/4-z,1/4-y'
+  '3/4-x,3/4-z,1/4-y'
+  '3/4-x,1/4-z,3/4-y'
+  'z,1/2+y,1/2+x'
+  'z,+y,+x'
+  '1/2+z,1/2+y,+x'
+  '1/2+z,+y,1/2+x'
+  '1/4-y,3/4-x,3/4-z'
+  '1/4-y,1/4-x,1/4-z'
+  '3/4-y,3/4-x,1/4-z'
+  '3/4-y,1/4-x,3/4-z'
+  '3/4+z,1/4+x,3/4-y'
+  '3/4+z,3/4+x,1/4-y'
+  '1/4+z,1/4+x,1/4-y'
+  '1/4+z,3/4+x,3/4-y'
+  '-y,1/2-z,1/2+x'
+  '-y,-z,+x'
+  '1/2-y,1/2-z,+x'
+  '1/2-y,-z,1/2+x'
+  '3/4+x,1/4+y,3/4-z'
+  '3/4+x,3/4+y,1/4-z'
+  '1/4+x,1/4+y,1/4-z'
+  '1/4+x,3/4+y,3/4-z'
+  '-z,1/2-x,1/2+y'
+  '-z,-x,+y'
+  '1/2-z,1/2-x,+y'
+  '1/2-z,-x,1/2+y'
+  '3/4+y,1/4+z,3/4-x'
+  '3/4+y,3/4+z,1/4-x'
+  '1/4+y,1/4+z,1/4-x'
+  '1/4+y,3/4+z,3/4-x'
+  '-x,1/2-y,1/2+z'
+  '-x,-y,+z'
+  '1/2-x,1/2-y,+z'
+  '1/2-x,-y,1/2+z'
+  '1/4-z,3/4+x,3/4+y'
+  '1/4-z,1/4+x,1/4+y'
+  '3/4-z,3/4+x,1/4+y'
+  '3/4-z,1/4+x,3/4+y'
+  'y,-z,-x'
+  'y,1/2-z,1/2-x'
+  '1/2+y,-z,1/2-x'
+  '1/2+y,1/2-z,-x'
+  '1/4-x,3/4+y,3/4+z'
+  '1/4-x,1/4+y,1/4+z'
+  '3/4-x,3/4+y,1/4+z'
+  '3/4-x,1/4+y,3/4+z'
+  'z,-x,-y'
+  'z,1/2-x,1/2-y'
+  '1/2+z,-x,1/2-y'
+  '1/2+z,1/2-x,-y'
+  '1/4-y,3/4+z,3/4+x'
+  '1/4-y,1/4+z,1/4+x'
+  '3/4-y,3/4+z,1/4+x'
+  '3/4-y,1/4+z,3/4+x'
+  'x,-y,-z'
+  'x,1/2-y,1/2-z'
+  '1/2+x,-y,1/2-z'
+  '1/2+x,1/2-y,-z'
+  '1/2-x,1/2+z,-y'
+  '1/2-x,+z,1/2-y'
+  '-x,1/2+z,1/2-y'
+  '-x,+z,-y'
+  '1/4+z,3/4-y,3/4+x'
+  '1/4+z,1/4-y,1/4+x'
+  '3/4+z,3/4-y,1/4+x'
+  '3/4+z,1/4-y,3/4+x'
+  '1/2-y,1/2+x,-z'
+  '1/2-y,+x,1/2-z'
+  '-y,1/2+x,1/2-z'
+  '-y,+x,-z'
+  '1/4+x,3/4-z,3/4+y'
+  '1/4+x,1/4-z,1/4+y'
+  '3/4+x,3/4-z,1/4+y'
+  '3/4+x,1/4-z,3/4+y'
+  '1/2-z,1/2+y,-x'
+  '1/2-z,+y,1/2-x'
+  '-z,1/2+y,1/2-x'
+  '-z,+y,-x'
+  '1/4+y,3/4-x,3/4+z'
+  '1/4+y,1/4-x,1/4+z'
+  '3/4+y,3/4-x,1/4+z'
+  '3/4+y,1/4-x,3/4+z'
+  '-x,-z,y'
+  '-x,1/2-z,1/2+y'
+  '1/2-x,-z,1/2+y'
+  '1/2-x,1/2-z,y'
+  '3/4+z,3/4+y,1/4-x'
+  '3/4+z,1/4+y,3/4-x'
+  '1/4+z,3/4+y,3/4-x'
+  '1/4+z,1/4+y,1/4-x'
+  '-y,-x,z'
+  '-y,1/2-x,1/2+z'
+  '1/2-y,-x,1/2+z'
+  '1/2-y,1/2-x,z'
+  '3/4+x,3/4+z,1/4-y'
+  '3/4+x,1/4+z,3/4-y'
+  '1/4+x,3/4+z,3/4-y'
+  '1/4+x,1/4+z,1/4-y'
+  '-z,-y,x'
+  '-z,1/2-y,1/2+x'
+  '1/2-z,-y,1/2+x'
+  '1/2-z,1/2-y,x'
+  '3/4+y,3/4+x,1/4-z'
+  '3/4+y,1/4+x,3/4-z'
+  '1/4+y,3/4+x,3/4-z'
+  '1/4+y,1/4+x,1/4-z'
+  '1/4-z,1/4-x,1/4-y'
+  '1/4-z,3/4-x,3/4-y'
+  '3/4-z,1/4-x,3/4-y'
+  '3/4-z,3/4-x,1/4-y'
+  'y,z,x'
+  'y,1/2+z,1/2+x'
+  '1/2+y,z,1/2+x'
+  '1/2+y,1/2+z,x'
+  '1/4-x,1/4-y,1/4-z'
+  '1/4-x,3/4-y,3/4-z'
+  '3/4-x,1/4-y,3/4-z'
+  '3/4-x,3/4-y,1/4-z'
+  'z,x,y'
+  'z,1/2+x,1/2+y'
+  '1/2+z,x,1/2+y'
+  '1/2+z,1/2+x,y'
+  '1/4-y,1/4-z,1/4-x'
+  '1/4-y,3/4-z,3/4-x'
+  '3/4-y,1/4-z,3/4-x'
+  '3/4-y,3/4-z,1/4-x'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Si   0.00000   0.00000   0.00000
diff --git a/tests/data/si90ni10-q27r60-xray.gr b/tests/data/si90ni10-q27r60-xray.gr
new file mode 100644
index 0000000..02ea8a1
--- /dev/null
+++ b/tests/data/si90ni10-q27r60-xray.gr
@@ -0,0 +1,6134 @@
+History written: Mon Apr 21 20:48:28 2008
+Produced by
+####### Get_XPDF #######
+
+##### General_Setting
+title=X-ray PDF
+workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2
+sourcedir=C:\Program Files\PDFgetX2\
+logfile=.pdfgetx2.log
+quiet=0    debug=0    autosave_isa=1    savefilenamebase=si90ni10_300k_nor_1-6
+iqfilesurfix=.iq    sqfilesurfix=.sq    fqfilesurfix=.fq    grfilesurfix=.gr
+
+##### DataFileFormat
+datatype=1    (0:SPEC, 1:CHI, 2:nxm column, 3:unknown)
+num_skiplines=3    comment_id=#    delimiter=
+### SPEC Format    scan_id=#S    scan_delimiter=
+columnname_id=#L    columnname_delimiter=
+data_id=    data_delimiter=
+### CHI Format
+### nxm column Format
+### End of file format
+
+##### Data&Background
+samfile=si90ni10_300k_nor_1-6.chi    num_sams=1
+sambkgfile=kapton_bgrd_300k_nor_2-3.chi    num_sambkgs=1
+confile=    num_cons=1
+conbkgfile=    num_conbkgs=1
+det#  used  xcol detcol deterrcol xmin  xmax  add_det  mul_det   add_bkg  mul_bkg  add_con  mul_con  add_conbkg   mul_conbkg
+  0    1    0    1    3    0.600000    32.0000    0.000000    1.00000    0.000000    1.00000    0.000000    1.00000    0.000000    1.00000
+
+##### Experiment_Setup
+title=PDF analysis
+user=me
+facility=In house
+temperature=300.000    containermut=0.000500000    filtermut=0.0200000
+## X-Ray   radiationtype=3
+           (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize)
+lambda=0.142773    energy=86.8406    polartype=0    polardegree=1.00000
+## MonoChromator  crystaltype=0    (0:Perfect, 1:Mosaic, 2:None)
+position=0    (0:Primary beam, 1:Diffracted beam)
+dspacetype=0    (0:Si{111}, 1:Ge{111}, 2:Customize)    dspacing=3.13200
+
+##### Sample_Setup information    num_atoms=2
+#L symbol valence fractions z user_f1 user_f2 user_macoef
+  Si    0.00   0.900000    14   0.000000   0.000000   0.001000
+  Ni    0.00   0.100000    28   0.000000   0.000000   0.001000
+geometry=2    mut=0.50000000    numberdensity=0.00600000
+thickness=2.00000    packingFraction=0.500000    theory_mut=0.00871359
+
+##### GetIQ_Setup
+xformat=1
+smoothcorr_isa=0    selfnormalize_isa=0
+#L par_name sample sample_bkg  container container_bkg
+smooth_degree  2    2    2    2
+smooth_width  6    6    6    6
+selfnormalize 0    0    0    0
+filtercorr_isa=0    samfiltercorr_isa=0    sambkgfiltercorr_isa=0
+confiltercorr_isa=0    conbkgfiltercorr_isa=0
+scatveffcorr_isa=1    samconveffcorr_isa=1    sambkgveffcorr_isa=0
+conbkgveffcorr_isa=0
+nonegative_isa=1    negativevalue=-1.00000
+
+##### Calibration_Data
+## Detection efficiency energy dependence    detedepxaxis=0
+detedepfunctype=0    detedep_elastic=1.00000    detedep_fluores=1.80000
+detedep_quadra=0.000000    detedep_spline=0.000000    detedep_file=
+## Detector transmission energy dependence    dettcoefxaxis=0
+dettcoeffunctype=0    dettcoef_elastic=0.950000    dettcoef_fluores=0.600000
+dettcoef_quadra=0.000000    dettcoef_spline=0.000000    dettcoef_file=
+
+##### IQ_Simulation
+### Elastic    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+### Compton    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+### Fluores    used_isa=1    mymethod=1
+do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
+do_polarization=1    do_oblincident=0    do_energydep=0
+do_breitdirac=0    breitdiracexpo=2.00000
+do_rulandwin=0    rulandwinwidth=0.00100000
+do_useredit=0    add_user=0.000000    mul_user=1.00000
+
+##### Correction_Setup    corrmethod=0
+oblincident_isa=1    dettranscoef=0.980000    samfluore_isa=1
+samfluoretype=0    samfluorescale=15.000000
+multiscat_isa=1    xraypolar_isa=1    samabsorp_isa=1
+highqscale_isa=1    highqratio=0.600000    scaleconst=0.021144960
+scaleconst_theory=0.021144960
+comptonscat_isa=1    rulandwin_isa=0    rulandintewidth=0.0100000
+comptonmethod=0    breitdirac_isa=1    breitdiracexponent=3
+detefficiency_isa=1    detefficiencytype=2    (0-1: linear, 2-3: quadratic)
+detefficiency_a=-0.022312320    detefficiency_b=0.029174900
+lauediffuse_isa=1
+weight_isa=1    weighttype=0    (0: <ASF>^2, 1: <ASF^2>, 2: Data Smoothed)
+weightsmoothrmin=3.00000    weightsmoothwidth=100    weightsmoothcycles=600
+editsq_isa=0    editsqtype=0    add_sq=0.000000    mul_sq=1.00000
+editsqsmoothrmin=3.00000    editsqsmoothwidth=100    editsqsmoothcycles=600
+smoothdata_isa=0    smoothfunctype=0    smoothqmin=12.0000    smoothboxwidth=9
+interpolateqmin_isa=0    qmininterpolationtype=0
+dampfq_isa=0    dampfqtype=0    dampfqwidth=23.0000
+
+##### SqGr_Optimization Setup
+ftmethod=0
+## S(q)  qmin=0.010000    qmax=27.000000    qgrid=0.000000
+## G(r)  rmin=0.010000    rmax=60.000000    rgrid=0.010000
+## SqOptimization  sqoptfunction=1
+optqmin=17.0000    optqmax=40.0000    optqgrid=0.000000
+optrmin=0.000000    optrmax=2.20000    optrgrid=0.0200000
+maxiter=20    relstep=0.000000    weighttype=0    weightfunc=0
+fitbkgmult_isa=0    fitsampmut_isa=1    fitpolariz_isa=1
+fitoblique_isa=0    fitfluores_isa=0
+fitrulandw_isa=0    fitenergya_isa=1    fitenergyb_isa=1
+fitsimurulandw_isa=1    fitDetEdepfluores_isa=0    fitDetEdepquadra_isa=0
+fitDetEdepspline_isa=0    fitDetTCoefElastic_isa=0    fitDetTCoefFluores_isa=0
+fitDetTcoefquadra_isa=0    fitDetTcoefspline_isa=0
+
+##### Save&Plot Settings
+datatype=GrData    iqcorrtype=Int    iqsimutype=SimuIq
+sqcorrtype=Oblin    sqtofqtype=DampFq
+gropttype=OptFq    miscdatatype=AtomASF
+##### start data
+#F si90ni10_300k_nor_1-6.gr
+#D Mon Apr 21 23:17:50 2008
+#C
+#S 1    G(r)
+#D
+#L r(A)    G(r)    d_r    d_Gr
+  1.000000e-002   -5.044565e-002   -7.539822e-004    8.698774e-004
+  2.000000e-002   -9.975593e-002   -1.507964e-003    1.699714e-003
+  3.000000e-002   -1.468212e-001   -2.261947e-003    2.451544e-003
+  4.000000e-002   -1.905826e-001   -3.015929e-003    3.091455e-003
+  5.000000e-002   -2.300554e-001   -3.769911e-003    3.591375e-003
+  6.000000e-002   -2.643508e-001   -4.523893e-003    3.930603e-003
+  7.000000e-002   -2.926941e-001   -5.277876e-003    4.097027e-003
+  8.000000e-002   -3.144414e-001   -6.031858e-003    4.088065e-003
+  9.000000e-002   -3.290915e-001   -6.785840e-003    3.911398e-003
+  1.000000e-001   -3.362954e-001   -7.539822e-003    3.585829e-003
+  1.100000e-001   -3.358625e-001   -8.293804e-003    3.143032e-003
+  1.200000e-001   -3.277631e-001   -9.047787e-003    2.632135e-003
+  1.300000e-001   -3.121288e-001   -9.801769e-003    2.131402e-003
+  1.400000e-001   -2.892501e-001   -1.055575e-002    1.768437e-003
+  1.500000e-001   -2.595712e-001   -1.130973e-002    1.697932e-003
+  1.600000e-001   -2.236838e-001   -1.206372e-002    1.943846e-003
+  1.700000e-001   -1.823186e-001   -1.281770e-002    2.359542e-003
+  1.800000e-001   -1.363355e-001   -1.357168e-002    2.801063e-003
+  1.900000e-001   -8.671203e-002   -1.432566e-002    3.184323e-003
+  2.000000e-001   -3.453073e-002   -1.507964e-002    3.464293e-003
+  2.100000e-001    1.903589e-002   -1.583363e-002    3.618747e-003
+  2.200000e-001    7.274187e-002   -1.658761e-002    3.641492e-003
+  2.300000e-001    1.252868e-001   -1.734159e-002    3.539953e-003
+  2.400000e-001    1.753373e-001   -1.809557e-002    3.334713e-003
+  2.500000e-001    2.215516e-001   -1.884956e-002    3.060243e-003
+  2.600000e-001    2.626065e-001   -1.960354e-002    2.766252e-003
+  2.700000e-001    2.972279e-001   -2.035752e-002    2.516951e-003
+  2.800000e-001    3.242235e-001   -2.111150e-002    2.379756e-003
+  2.900000e-001    3.425179e-001   -2.186548e-002    2.395030e-003
+  3.000000e-001    3.511888e-001   -2.261947e-002    2.547701e-003
+  3.100000e-001    3.495040e-001   -2.337345e-002    2.779142e-003
+  3.200000e-001    3.369570e-001   -2.412743e-002    3.023468e-003
+  3.300000e-001    3.133000e-001   -2.488141e-002    3.229175e-003
+  3.400000e-001    2.785729e-001   -2.563540e-002    3.363238e-003
+  3.500000e-001    2.331258e-001   -2.638938e-002    3.409233e-003
+  3.600000e-001    1.776343e-001   -2.714336e-002    3.365204e-003
+  3.700000e-001    1.131041e-001   -2.789734e-002    3.242384e-003
+  3.800000e-001    4.086570e-002   -2.865132e-002    3.064547e-003
+  3.900000e-001   -3.744403e-002   -2.940531e-002    2.867181e-003
+  4.000000e-001   -1.199123e-001   -3.015929e-002    2.694489e-003
+  4.100000e-001   -2.043945e-001   -3.091327e-002    2.590671e-003
+  4.200000e-001   -2.885701e-001   -3.166725e-002    2.583957e-003
+  4.300000e-001   -3.700100e-001   -3.242124e-002    2.672256e-003
+  4.400000e-001   -4.462540e-001   -3.317522e-002    2.824850e-003
+  4.500000e-001   -5.148942e-001   -3.392920e-002    2.998648e-003
+  4.600000e-001   -5.736632e-001   -3.468318e-002    3.153724e-003
+  4.700000e-001   -6.205229e-001   -3.543716e-002    3.260817e-003
+  4.800000e-001   -6.537497e-001   -3.619115e-002    3.303184e-003
+  4.900000e-001   -6.720131e-001   -3.694513e-002    3.276371e-003
+  5.000000e-001   -6.744430e-001   -3.769911e-002    3.187556e-003
+  5.100000e-001   -6.606829e-001   -3.845309e-002    3.054780e-003
+  5.200000e-001   -6.309253e-001   -3.920708e-002    2.905572e-003
+  5.300000e-001   -5.859261e-001   -3.996106e-002    2.773644e-003
+  5.400000e-001   -5.269983e-001   -4.071504e-002    2.691872e-003
+  5.500000e-001   -4.559815e-001   -4.146902e-002    2.681546e-003
+  5.600000e-001   -3.751895e-001   -4.222300e-002    2.743243e-003
+  5.700000e-001   -2.873363e-001   -4.297699e-002    2.856911e-003
+  5.800000e-001   -1.954426e-001   -4.373097e-002    2.991248e-003
+  5.900000e-001   -1.027272e-001   -4.448495e-002    3.114673e-003
+  6.000000e-001   -1.248604e-002   -4.523893e-002    3.202312e-003
+  6.100000e-001    7.203493e-002   -4.599292e-002    3.238916e-003
+  6.200000e-001    1.477682e-001   -4.674690e-002    3.219569e-003
+  6.300000e-001    2.119487e-001   -4.750088e-002    3.149489e-003
+  6.400000e-001    2.622280e-001   -4.825486e-002    3.043322e-003
+  6.500000e-001    2.967721e-001   -4.900884e-002    2.923613e-003
+  6.600000e-001    3.143398e-001   -4.976283e-002    2.817604e-003
+  6.700000e-001    3.143362e-001   -5.051681e-002    2.751345e-003
+  6.800000e-001    2.968387e-001   -5.127079e-002    2.741663e-003
+  6.900000e-001    2.625945e-001   -5.202477e-002    2.789674e-003
+  7.000000e-001    2.129879e-001   -5.277876e-002    2.880568e-003
+  7.100000e-001    1.499799e-001   -5.353274e-002    2.989921e-003
+  7.200000e-001    7.602137e-002   -5.428672e-002    3.091881e-003
+  7.300000e-001   -6.056242e-003   -5.504070e-002    3.165205e-003
+  7.400000e-001   -9.316715e-002   -5.579468e-002    3.196352e-003
+  7.500000e-001   -1.821096e-001   -5.654867e-002    3.180609e-003
+  7.600000e-001   -2.697092e-001   -5.730265e-002    3.122152e-003
+  7.700000e-001   -3.529609e-001   -5.805663e-002    3.033414e-003
+  7.800000e-001   -4.291625e-001   -5.881061e-002    2.933549e-003
+  7.900000e-001   -4.960329e-001   -5.956460e-002    2.845396e-003
+  8.000000e-001   -5.518109e-001   -6.031858e-002    2.790432e-003
+  8.100000e-001   -5.953266e-001   -6.107256e-002    2.782383e-003
+  8.200000e-001   -6.260458e-001   -6.182654e-002    2.822309e-003
+  8.300000e-001   -6.440813e-001   -6.258052e-002    2.898392e-003
+  8.400000e-001   -6.501732e-001   -6.333451e-002    2.990600e-003
+  8.500000e-001   -6.456381e-001   -6.408849e-002    3.077144e-003
+  8.600000e-001   -6.322900e-001   -6.484247e-002    3.139641e-003
+  8.700000e-001   -6.123362e-001   -6.559645e-002    3.166113e-003
+  8.800000e-001   -5.882546e-001   -6.635044e-002    3.152260e-003
+  8.900000e-001   -5.626588e-001   -6.710442e-002    3.101669e-003
+  9.000000e-001   -5.381559e-001   -6.785840e-002    3.025230e-003
+  9.100000e-001   -5.172073e-001   -6.861238e-002    2.939634e-003
+  9.200000e-001   -5.019977e-001   -6.936636e-002    2.864531e-003
+  9.300000e-001   -4.943193e-001   -7.012035e-002    2.818103e-003
+  9.400000e-001   -4.954790e-001   -7.087433e-002    2.811800e-003
+  9.500000e-001   -5.062309e-001   -7.162831e-002    2.846453e-003
+  9.600000e-001   -5.267398e-001   -7.238229e-002    2.912127e-003
+  9.700000e-001   -5.565767e-001   -7.313628e-002    2.991821e-003
+  9.800000e-001   -5.947469e-001   -7.389026e-002    3.066741e-003
+  9.900000e-001   -6.397483e-001   -7.464424e-002    3.120781e-003
+  1.000000e+000   -6.896588e-001   -7.539822e-002    3.143323e-003
+  1.010000e+000   -7.422459e-001   -7.615220e-002    3.130538e-003
+  1.020000e+000   -7.950938e-001   -7.690619e-002    3.085668e-003
+  1.030000e+000   -8.457412e-001   -7.766017e-002    3.018473e-003
+  1.040000e+000   -8.918217e-001   -7.841415e-002    2.943770e-003
+  1.050000e+000   -9.311997e-001   -7.916813e-002    2.878771e-003
+  1.060000e+000   -9.620942e-001   -7.992212e-002    2.839145e-003
+  1.070000e+000   -9.831828e-001   -8.067610e-002    2.834565e-003
+  1.080000e+000   -9.936822e-001   -8.143008e-002    2.865558e-003
+  1.090000e+000   -9.933978e-001   -8.218406e-002    2.923446e-003
+  1.100000e+000   -9.827418e-001   -8.293804e-002    2.993419e-003
+  1.110000e+000   -9.627174e-001   -8.369203e-002    3.058985e-003
+  1.120000e+000   -9.348699e-001   -8.444601e-002    3.105891e-003
+  1.130000e+000   -9.012074e-001   -8.519999e-002    3.124704e-003
+  1.140000e+000   -8.640945e-001   -8.595397e-002    3.112094e-003
+  1.150000e+000   -8.261255e-001   -8.670796e-002    3.071135e-003
+  1.160000e+000   -7.899833e-001   -8.746194e-002    3.010779e-003
+  1.170000e+000   -7.582916e-001   -8.821592e-002    2.944439e-003
+  1.180000e+000   -7.334687e-001   -8.896990e-002    2.887472e-003
+  1.190000e+000   -7.175904e-001   -8.972388e-002    2.853628e-003
+  1.200000e+000   -7.122707e-001   -9.047787e-002    2.851179e-003
+  1.210000e+000   -7.185653e-001   -9.123185e-002    2.880313e-003
+  1.220000e+000   -7.369055e-001   -9.198583e-002    2.933161e-003
+  1.230000e+000   -7.670642e-001   -9.273981e-002    2.996474e-003
+  1.240000e+000   -8.081582e-001   -9.349380e-002    3.055481e-003
+  1.250000e+000   -8.586856e-001   -9.424778e-002    3.097375e-003
+  1.260000e+000   -9.165977e-001   -9.500176e-002    3.113685e-003
+  1.270000e+000   -9.794010e-001   -9.575574e-002    3.101494e-003
+  1.280000e+000   -1.044285e+000   -9.650973e-002    3.063738e-003
+  1.290000e+000   -1.108267e+000   -9.726371e-002    3.008695e-003
+  1.300000e+000   -1.168352e+000   -9.801769e-002    2.948611e-003
+  1.310000e+000   -1.221690e+000   -9.877167e-002    2.897348e-003
+  1.320000e+000   -1.265731e+000   -9.952565e-002    2.867155e-003
+  1.330000e+000   -1.298364e+000   -1.002796e-001    2.865273e-003
+  1.340000e+000   -1.318033e+000   -1.010336e-001    2.891720e-003
+  1.350000e+000   -1.323831e+000   -1.017876e-001    2.939370e-003
+  1.360000e+000   -1.315549e+000   -1.025416e-001    2.996293e-003
+  1.370000e+000   -1.293700e+000   -1.032956e-001    3.049166e-003
+  1.380000e+000   -1.259497e+000   -1.040495e-001    3.086405e-003
+  1.390000e+000   -1.214797e+000   -1.048035e-001    3.100364e-003
+  1.400000e+000   -1.162007e+000   -1.055575e-001    3.088497e-003
+  1.410000e+000   -1.103968e+000   -1.063115e-001    3.053636e-003
+  1.420000e+000   -1.043803e+000   -1.070655e-001    3.003493e-003
+  1.430000e+000   -9.847594e-001   -1.078195e-001    2.949322e-003
+  1.440000e+000   -9.300397e-001   -1.085734e-001    2.903692e-003
+  1.450000e+000   -8.826311e-001   -1.093274e-001    2.877534e-003
+  1.460000e+000   -8.451497e-001   -1.100814e-001    2.877135e-003
+  1.470000e+000   -8.197008e-001   -1.108354e-001    2.902254e-003
+  1.480000e+000   -8.077662e-001   -1.115894e-001    2.946268e-003
+  1.490000e+000   -8.101246e-001   -1.123434e-001    2.998282e-003
+  1.500000e+000   -8.268082e-001   -1.130973e-001    3.046170e-003
+  1.510000e+000   -8.570995e-001   -1.138513e-001    3.079416e-003
+  1.520000e+000   -8.995676e-001   -1.146053e-001    3.091129e-003
+  1.530000e+000   -9.521429e-001   -1.153593e-001    3.079139e-003
+  1.540000e+000   -1.012227e+000   -1.161133e-001    3.046251e-003
+  1.550000e+000   -1.076829e+000   -1.168672e-001    2.999750e-003
+  1.560000e+000   -1.142730e+000   -1.176212e-001    2.950096e-003
+  1.570000e+000   -1.206648e+000   -1.183752e-001    2.908818e-003
+  1.580000e+000   -1.265425e+000   -1.191292e-001    2.885781e-003
+  1.590000e+000   -1.316189e+000   -1.198832e-001    2.886496e-003
+  1.600000e+000   -1.356517e+000   -1.206372e-001    2.910495e-003
+  1.610000e+000   -1.384570e+000   -1.213911e-001    2.951539e-003
+  1.620000e+000   -1.399189e+000   -1.221451e-001    2.999549e-003
+  1.630000e+000   -1.399970e+000   -1.228991e-001    3.043366e-003
+  1.640000e+000   -1.387288e+000   -1.236531e-001    3.073347e-003
+  1.650000e+000   -1.362281e+000   -1.244071e-001    3.083233e-003
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+  5.830000e+001   -7.167104e-002   -4.395716e+000    2.983854e-003
+  5.831000e+001   -7.037029e-002   -4.396470e+000    2.984411e-003
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+  5.891000e+001    2.274560e-002   -4.441709e+000    2.987080e-003
+  5.892000e+001    2.361173e-002   -4.442463e+000    2.985674e-003
+  5.893000e+001    2.478069e-002   -4.443217e+000    2.984521e-003
+  5.894000e+001    2.628314e-002   -4.443971e+000    2.983887e-003
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+  5.896000e+001    3.028915e-002   -4.445479e+000    2.984608e-003
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+  5.966000e+001    5.612387e-002   -4.498258e+000    2.989646e-003
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+  5.968000e+001    6.412092e-002   -4.499766e+000    2.988053e-003
+  5.969000e+001    6.676900e-002   -4.500520e+000    2.986694e-003
+  5.970000e+001    6.856417e-002   -4.501274e+000    2.985356e-003
+  5.971000e+001    6.956951e-002   -4.502028e+000    2.984347e-003
+  5.972000e+001    6.986449e-002   -4.502782e+000    2.983900e-003
+  5.973000e+001    6.953962e-002   -4.503536e+000    2.984117e-003
+  5.974000e+001    6.869121e-002   -4.504290e+000    2.984946e-003
+  5.975000e+001    6.741629e-002   -4.505044e+000    2.986196e-003
+  5.976000e+001    6.580799e-002   -4.505798e+000    2.987575e-003
+  5.977000e+001    6.395176e-002   -4.506552e+000    2.988766e-003
+  5.978000e+001    6.192237e-002   -4.507306e+000    2.989494e-003
+  5.979000e+001    5.978202e-002   -4.508060e+000    2.989591e-003
+  5.980000e+001    5.757944e-002   -4.508814e+000    2.989037e-003
+  5.981000e+001    5.535004e-002   -4.509568e+000    2.987958e-003
+  5.982000e+001    5.311701e-002   -4.510322e+000    2.986606e-003
+  5.983000e+001    5.089321e-002   -4.511076e+000    2.985293e-003
+  5.984000e+001    4.868364e-002   -4.511830e+000    2.984322e-003
+  5.985000e+001    4.648837e-002   -4.512584e+000    2.983920e-003
+  5.986000e+001    4.430560e-002   -4.513338e+000    2.984179e-003
+  5.987000e+001    4.213457e-002   -4.514092e+000    2.985039e-003
+  5.988000e+001    3.997829e-002   -4.514846e+000    2.986301e-003
+  5.989000e+001    3.784568e-002   -4.515600e+000    2.987672e-003
+  5.990000e+001    3.575306e-002   -4.516354e+000    2.988836e-003
+  5.991000e+001    3.372489e-002   -4.517108e+000    2.989523e-003
+  5.992000e+001    3.179370e-002   -4.517862e+000    2.989575e-003
+  5.993000e+001    2.999913e-002   -4.518615e+000    2.988979e-003
+  5.994000e+001    2.838629e-002   -4.519369e+000    2.987872e-003
+  5.995000e+001    2.700341e-002   -4.520123e+000    2.986509e-003
+  5.996000e+001    2.589901e-002   -4.520877e+000    2.985205e-003
+  5.997000e+001    2.511881e-002   -4.521631e+000    2.984261e-003
+  5.998000e+001    2.470244e-002   -4.522385e+000    2.983895e-003
+  5.999000e+001    2.468042e-002   -4.523139e+000    2.984193e-003
diff --git a/tests/helper.py b/tests/helper.py
index b4b1a4f..2c2524c 100644
--- a/tests/helper.py
+++ b/tests/helper.py
@@ -1,48 +1,58 @@
+from pathlib import Path
+
 import numpy as np
+from pyobjcryst import loadCrystal
+from scipy.optimize import least_squares, leastsq
 
-from diffpy.srfit.fitbase import FitContribution, FitRecipe, Profile
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    Profile,
+)
 from diffpy.srfit.pdf import PDFGenerator, PDFParser
 from diffpy.srfit.structure import constrainAsSpaceGroup
 from diffpy.structure.parsers import getParser
 
 
-def make_cmi_recipe(cif_path, dat_path, variable_values={}):
-    """Creates and returns a diffpy.cmi Fit Recipe object.
-
-    Parameters
-    ----------
-    cif_path :  str
-        The full path to the structure CIF file to load.
-    dat_path :  str
-        The full path to the PDF data to be fit.
-    variable_values : dict,
-        The dictionary of variable values to initialize the
-        FitRecipe.
-
-    Returns
-    ----------
-    recipe : FitRecipe
-        The created FitRecipe.
-    """
-    PDF_RMIN = variable_values.get("xmin", 1.5)
-    PDF_RMAX = variable_values.get("xmax", 50)
-    PDF_RSTEP = variable_values.get("dx", 0.01)
-    QMAX = variable_values.get("qmax", 25)
-    QMIN = variable_values.get("qmin", 0.1)
-    SCALE_I = variable_values.get("s0", 0.4)
-    CUBICLAT_I = variable_values.get("G1_a", 3.52)
-    UISO_I = variable_values.get("G1_Uiso_0", 0.005)
-    DELTA2_I = variable_values.get("G1_delta2", 2)
-    QDAMP_I = variable_values.get("qdamp", 0.04)
-    QBROAD_I = variable_values.get("qbroad", 0.02)
+def run_ni_example():
+    structure_path = str(Path(__file__).parent / "data" / "Ni.cif")
+    profile_path = str(Path(__file__).parent / "data" / "Ni.gr")
+    initial_pv_dict = {
+        "s0": 0.4,
+        "qdamp": 0.04,
+        "qbroad": 0.02,
+        "G1_a": 3.52,
+        "G1_delta2": 2,
+        "G1_Uiso_0": 0.005,
+    }
+    variables_to_refine = [
+        "G1_a",
+        "s0",
+        "G1_Uiso_0",
+        "G1_delta2",
+        "qdamp",
+        "qbroad",
+    ]
+    PDF_RMIN = 1.5
+    # PDF_RMAX = 50
+    PDF_RMAX = 20  # reduced for testing purposes
+    PDF_RSTEP = 0.01
+    QMAX = 25
+    QMIN = 0.1
+    SCALE_I = 0.4
+    CUBICLAT_I = 3.52
+    UISO_I = 0.005
+    DELTA2_I = 2
+    QDAMP_I = 0.04
+    QBROAD_I = 0.02
     RUN_PARALLEL = True
 
     p_cif = getParser("cif")
-    stru1 = p_cif.parseFile(cif_path)
+    stru1 = p_cif.parseFile(structure_path)
     sg = p_cif.spacegroup.short_name
     profile = Profile()
     parser = PDFParser()
-    parser.parseFile(dat_path)
+    parser.parseFile(profile_path)
     profile.loadParsedData(parser)
     profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
     generator_crystal1 = PDFGenerator("G1")
@@ -97,4 +107,108 @@ def make_cmi_recipe(cif_path, dat_path, variable_values={}):
         name="qbroad",
         value=QBROAD_I,
     )
-    return recipe
+    recipe.fithooks[0].verbose = 0
+    for init_name, init_value in initial_pv_dict.items():
+        if init_name in recipe._parameters:
+            recipe._parameters[init_name].value = init_value
+    recipe.fix("all")
+    for var_name in variables_to_refine:
+        recipe.free(var_name)
+        least_squares(
+            recipe.residual,
+            recipe.values,
+            x_scale="jac",
+        )
+    diffpy_pv_dict = {}
+    for pname, parameter in recipe._parameters.items():
+        diffpy_pv_dict[pname] = parameter.value
+    return diffpy_pv_dict
+
+
+def run_multi_contribution_example():
+    ciffile_ni = str(Path(__file__).parent / "data" / "Ni.cif")
+    ciffile_si = str(Path(__file__).parent / "data" / "si.cif")
+    xdata_ni = str(Path(__file__).parent / "data" / "ni-q27r60-xray.gr")
+    ndata_ni = str(Path(__file__).parent / "data" / "ni-q27r100-neutron.gr")
+    xdata_si = str(Path(__file__).parent / "data" / "si-q27r60-xray.gr")
+    xdata_sini = str(
+        Path(__file__).parent / "data" / "si90ni10-q27r60-xray.gr"
+    )
+
+    def makeProfile(datafile):
+        profile = Profile()
+        parser = PDFParser()
+        parser.parse_file(datafile)
+        profile.load_parsed_data(parser)
+        profile.set_calculation_range(xmax=20)
+        return profile
+
+    def makeContribution(name, generator, profile):
+        contribution = FitContribution(name)
+        contribution.add_profile_generator(generator)
+        contribution.set_profile(profile, xname="r")
+        return contribution
+
+    xprofile_ni = makeProfile(xdata_ni)
+    xprofile_si = makeProfile(xdata_si)
+    nprofile_ni = makeProfile(ndata_ni)
+    xprofile_sini = makeProfile(xdata_sini)
+    xgenerator_ni = PDFGenerator("xG_ni")
+    stru = loadCrystal(ciffile_ni)
+    xgenerator_ni.setStructure(stru)
+    phase_ni = xgenerator_ni.phase
+    xgenerator_si = PDFGenerator("xG_si")
+    stru = loadCrystal(ciffile_si)
+    xgenerator_si.setStructure(stru)
+    phase_si = xgenerator_si.phase
+    ngenerator_ni = PDFGenerator("nG_ni")
+    ngenerator_ni.setPhase(phase_ni)
+    xgenerator_sini_ni = PDFGenerator("xG_sini_ni")
+    xgenerator_sini_ni.setPhase(phase_ni)
+    xgenerator_sini_si = PDFGenerator("xG_sini_si")
+    xgenerator_sini_si.setPhase(phase_si)
+    xcontribution_ni = makeContribution("xnickel", xgenerator_ni, xprofile_ni)
+    xcontribution_si = makeContribution("xsilicon", xgenerator_si, xprofile_si)
+    ncontribution_ni = makeContribution("nnickel", ngenerator_ni, nprofile_ni)
+    xcontribution_sini = makeContribution(
+        "xsini", xgenerator_sini_ni, xprofile_sini
+    )
+    xcontribution_sini.add_profile_generator(xgenerator_sini_si)
+    xcontribution_sini.set_equation("scale * (xG_sini_ni +  xG_sini_si)")
+    xcontribution_ni.set_residual_equation("resv")
+    xcontribution_si.set_residual_equation("resv")
+    ncontribution_ni.set_residual_equation("resv")
+    xcontribution_sini.set_residual_equation("resv")
+    recipe = FitRecipe()
+    recipe.add_contribution(xcontribution_ni)
+    recipe.add_contribution(xcontribution_si)
+    recipe.add_contribution(ncontribution_ni)
+    recipe.add_contribution(xcontribution_sini)
+    for par in phase_ni.sgpars:
+        recipe.add_variable(par, name=par.name + "_ni")
+    delta2_ni = recipe.create_new_variable("delta2_ni", 2.5)
+    recipe.add_constraint(xgenerator_ni.delta2, delta2_ni)
+    recipe.add_constraint(ngenerator_ni.delta2, delta2_ni)
+    recipe.add_constraint(xgenerator_sini_ni.delta2, delta2_ni)
+    for par in phase_si.sgpars:
+        recipe.add_variable(par, name=par.name + "_si")
+    delta2_si = recipe.create_new_variable("delta2_si", 2.5)
+    recipe.add_constraint(xgenerator_si.delta2, delta2_si)
+    recipe.add_constraint(xgenerator_sini_si.delta2, delta2_si)
+    recipe.add_variable(xgenerator_ni.scale, name="xscale_ni")
+    recipe.add_variable(xgenerator_si.scale, name="xscale_si")
+    recipe.add_variable(ngenerator_ni.scale, name="nscale_ni")
+    recipe.add_variable(xcontribution_sini.scale, 1.0, "xscale_sini")
+    recipe.create_new_variable("pscale_sini_ni", 0.8)
+    recipe.add_constraint(xgenerator_sini_ni.scale, "pscale_sini_ni")
+    recipe.add_constraint(xgenerator_sini_si.scale, "1 - pscale_sini_ni")
+    xgenerator_ni.qdamp.value = 0.055
+    xgenerator_si.qdamp.value = 0.051
+    ngenerator_ni.qdamp.value = 0.030
+    xgenerator_sini_ni.qdamp.value = 0.052
+    xgenerator_sini_si.qdamp.value = 0.052
+    leastsq(recipe.residual, recipe.get_values())
+    diffpy_pv_dict = {
+        name: par.value for name, par in recipe._parameters.items()
+    }
+    return diffpy_pv_dict
diff --git a/tests/test_parametric_model.py b/tests/test_parametric_model.py
index a8ed931..c5c3f65 100644
--- a/tests/test_parametric_model.py
+++ b/tests/test_parametric_model.py
@@ -1,3 +1,5 @@
+from pathlib import Path
+
 import numpy
 import pytest
 
@@ -9,7 +11,8 @@
     Profile,
 )
 from diffpy.srfit.pdf import PDFParser
-from diffpy.structure import Structure
+
+_DATA_DIR = Path(__file__).parent / "data"
 
 
 def test_parametric_model_graph():
@@ -60,16 +63,15 @@ def test_parametric_model_evaluation(nested_sine_model, A, a, x, expected):
 def test_parametric_pdf_model_parameters():
     # C1: Create a ParametricModelPDF for Ni
     # Expect the model to be initialized correctly with all parameters
-    profile_path = "tests/data/Ni.gr"
+    profile_path = str(_DATA_DIR / "Ni.gr")
     profile = Profile()
     parser = PDFParser()
     parser.parse_file(profile_path)
     profile.load_parsed_data(parser)
     profile.set_calculation_range(xmax=20)
-    stru = Structure()
-    structure_path = "tests/data/Ni.cif"
-    stru.read(structure_path)
-    pdf_model = ParametricModelPDF("ni", structure=stru)
+    pdf_model = ParametricModelPDF(
+        "ni", structure_file_path=str(_DATA_DIR / "Ni.cif")
+    )
     parameter_names = [
         "ni.phase.lattice.a",
         "ni.phase.Ni0.Uiso",
diff --git a/tests/test_pdfadapter.py b/tests/test_pdfadapter.py
index 5632f90..2addf9b 100644
--- a/tests/test_pdfadapter.py
+++ b/tests/test_pdfadapter.py
@@ -1,14 +1,16 @@
 from pathlib import Path
 
 import numpy
+from helper import run_ni_example
 from scipy.optimize import least_squares
 
 from diffpy.apps.pdfadapter import PDFAdapter
 
 
-def test_pdfadapter(ni_refined_parameters):
+def test_pdfadapter():
     # C1: Run the same fit with pdfadapter and diffpy_cmi
     #   Expect the refined parameters to be the same within 1e-5
+    ni_refined_parameters = run_ni_example()
     # diffpy_cmi fitting
     structure_path = Path(__file__).parent / "data" / "Ni.cif"
     profile_path = Path(__file__).parent / "data" / "Ni.gr"
@@ -30,7 +32,7 @@ def test_pdfadapter(ni_refined_parameters):
     ]
     adapter = PDFAdapter()
     adapter.initialize_profile(
-        str(profile_path), q_range=(0.1, 25), calculation_range=(1.5, 50, 0.01)
+        str(profile_path), q_range=(0.1, 25), calculation_range=(1.5, 20, 0.01)
     )
     adapter.initialize_structures([str(structure_path)])
     adapter.initialize_contribution(equation=["s0*G1"])
diff --git a/tests/test_refinement_server.py b/tests/test_refinement_server.py
index 9f4e039..bf1a2f6 100644
--- a/tests/test_refinement_server.py
+++ b/tests/test_refinement_server.py
@@ -1,9 +1,14 @@
+from pathlib import Path
+
 import numpy
 import pytest
+from helper import run_ni_example
 from mcp import Client
 
 from diffpy.apps.refinebase.refinement_server import mcp
 
+_DATA_DIR = Path(__file__).parent / "data"
+
 
 @pytest.fixture
 def anyio_backend():
@@ -21,12 +26,12 @@ async def test_refine_sine():
             "add_profile_from_file",
             {
                 "profile_name": "sine_profile",
-                "profile_path": "tests/data/sine.dat",
+                "profile_path": str(_DATA_DIR / "sine.dat"),
             },
         )
         assert "sine_profile" in session.profiles_dict
         await mcp_client.call_tool(
-            "add_model_from_equation",
+            "add_equation_model",
             {
                 "model_name": "sine_model",
                 "equation_str": "A*sin(x)",
@@ -34,10 +39,9 @@ async def test_refine_sine():
         )
         assert "sine_model" in session.models_dict
         await mcp_client.call_tool(
-            "set_variable_value",
+            "set_variables_value",
             {
-                "variable_name": "sine_model.A",
-                "value": 0.8,
+                "name_value_dict": {"sine_model.A": 0.8},
             },
         )
         expected_value = 0.8
@@ -57,24 +61,26 @@ async def test_refine_sine():
 
 
 @pytest.mark.anyio
-async def test_refine_ni(ni_refined_parameters):
+async def test_refine_ni():
     from diffpy.apps.refinebase.refinement_server import session
 
+    ni_refined_parameters = run_ni_example()
+
     async with Client(mcp, raise_exceptions=True) as mcp_client:
         await mcp_client.call_tool(
             "add_profile_from_file",
             {
                 "profile_name": "ni_profile",
-                "profile_path": "tests/data/Ni.gr",
+                "profile_path": str(_DATA_DIR / "Ni.gr"),
             },
         )
         await mcp_client.call_tool(
             "set_profile_calculation_range",
             {
                 "profile_name": "ni_profile",
-                "start": 1.5,
-                "end": 50,
-                "step": 0.01,
+                "xmin": 1.5,
+                "xmax": 20,
+                "dx": 0.01,
             },
         )
         await mcp_client.call_tool(
@@ -85,10 +91,10 @@ async def test_refine_ni(ni_refined_parameters):
             },
         )
         await mcp_client.call_tool(
-            "add_model_from_structure_file",
+            "add_pdf_model",
             {
                 "model_name": "pdf",
-                "structure_file_path": "tests/data/Ni.cif",
+                "structure_file_path": str(_DATA_DIR / "Ni.cif"),
             },
         )
         await mcp_client.call_tool(
@@ -99,7 +105,7 @@ async def test_refine_ni(ni_refined_parameters):
             },
         )
         await mcp_client.call_tool(
-            "add_model_from_equation",
+            "add_equation_model",
             {
                 "model_name": "ni_model",
                 "equation_str": "s*pdf",
@@ -109,7 +115,7 @@ async def test_refine_ni(ni_refined_parameters):
             "combine_models",
             {
                 "parent_model_name": "ni_model",
-                "child_model_name": "pdf",
+                "child_model_names": ["pdf"],
                 "symbol": "pdf",
             },
         )
@@ -121,13 +127,20 @@ async def test_refine_ni(ni_refined_parameters):
             "pdf.qdamp",
             "pdf.qbroad",
         ]
+        await mcp_client.call_tool(
+            "set_variables_value",
+            {
+                "name_value_dict": dict(
+                    zip(variable_names, [3.52, 0.4, 0.005, 2, 0.04, 0.02])
+                ),
+            },
+        )
         await mcp_client.call_tool(
             "solve",
             {
                 "profile_names": ["ni_profile"],
                 "model_names": ["ni_model"],
                 "variable_names": variable_names,
-                "initial_values": [3.52, 0.4, 0.005, 2, 0.04, 0.02],
             },
         )
         name_to_cmi_name = {
diff --git a/tests/test_refinement_session.py b/tests/test_refinement_session.py
index 3e7f566..4f6f147 100644
--- a/tests/test_refinement_session.py
+++ b/tests/test_refinement_session.py
@@ -1,58 +1,80 @@
+from pathlib import Path
+
 import numpy
+from helper import run_multi_contribution_example, run_ni_example
 
 from diffpy.apps.refinebase.refinement_session import RefinementSession
 
+_DATA_DIR = Path(__file__).parent / "data"
+
 
-def test_refine_sine(nested_sine_model, sine_profile):
+def test_refine_sine(sine_profile):
     # C1: Refinement session without additional calculator or functions
-    sine_model, submodel = nested_sine_model
     session = RefinementSession()
+    session.add_equation_model(model_name="sub", equation_str="a*x")
+    session.add_equation_model(model_name="main", equation_str="A*sin(u)")
+    session.combine_models(
+        parent_model_name="main", child_model_names=["sub"], symbol="u"
+    )
+    session.set_variables_value(
+        name_value_dict={
+            "main.A": 0.8,
+            "main.sub.a": 0.5,
+        },
+    )
     session._solve(
+        name="sine",
         profiles=[sine_profile],
-        models=[sine_model],
-        variables=[
-            sine_model.parameters["main.A"],
-            sine_model.parameters["main.sub.a"],
-        ],
-        initial_values=[0.8, 0.5],
+        models=[session.models_dict["main"]],
+        variable_names=["main.A", "main.sub.a"],
     )
     assert numpy.isclose(
-        sine_model.parameters["main.A"].value,
+        session.get_variable("main.A")["value"],
         1.0,
         rtol=1e-2,
     )
     assert numpy.isclose(
-        sine_model.parameters["main.sub.a"].value,
+        session.get_variable("main.sub.a")["value"],
         1.0,
         rtol=1e-2,
     )
 
 
-def test_refine_ni(ni_refined_parameters):
+def test_refine_ni():
     # C1: Refine Ni example using only a PDF model
     #  Expect the refined parameters are close to the ones
     #  obtained using diffpy.srfit script
     session = RefinementSession()
     session.add_profile_from_file(
-        profile_name="ni_profile", profile_path="tests/data/Ni.gr"
+        profile_name="ni_profile", profile_path=str(_DATA_DIR / "Ni.gr")
     )
     session.set_profile_calculation_range(
         profile_name="ni_profile",
         xmin=1.5,
-        xmax=50,
+        xmax=20,
         dx=0.01,
     )
     session.update_profile_meta(
         profile_name="ni_profile",
         meta={"qmin": 0.1},
     )
-    session.add_model_from_structure_file(
+    session.add_pdf_model(
         model_name="pdf",
-        structure_file_path="tests/data/Ni.cif",
+        structure_file_path=str(_DATA_DIR / "Ni.cif"),
     )
     session.constrain_pdf_model_space_group_symmetry(
         model_name="pdf", space_group="Fm-3m"
     )
+    session.set_variables_value(
+        name_value_dict={
+            "pdf.phase.lattice.a": 3.52,
+            "pdf.scale": 0.4,
+            "pdf.phase.Ni0.Uiso": 0.005,
+            "pdf.delta2": 2,
+            "pdf.qdamp": 0.04,
+            "pdf.qbroad": 0.02,
+        },
+    )
     session.solve(
         profile_names=["ni_profile"],
         model_names=["pdf"],
@@ -64,14 +86,6 @@ def test_refine_ni(ni_refined_parameters):
             "pdf.qdamp",
             "pdf.qbroad",
         ],
-        initial_values=[
-            3.52,
-            0.4,
-            0.005,
-            2,
-            0.04,
-            0.02,
-        ],
     )
     name_to_cmi_name = {
         "pdf.scale": "s0",
@@ -81,6 +95,7 @@ def test_refine_ni(ni_refined_parameters):
         "pdf.qdamp": "qdamp",
         "pdf.qbroad": "qbroad",
     }
+    ni_refined_parameters = run_ni_example()
     for name, cmi_name in name_to_cmi_name.items():
         assert numpy.isclose(
             session.get_variable(name)["value"],
@@ -89,13 +104,23 @@ def test_refine_ni(ni_refined_parameters):
         )
     # C2: Refine Ni example using a PDF model and a equation model to
     #  add the scale factor.
-    session.set_variable_value("pdf.scale", 1)
-    session.add_model_from_equation(
+    session.set_variables_value({"pdf.scale": 1})
+    session.add_equation_model(
         model_name="ni_model",
         equation_str="s*pdf",
     )
     session.combine_models(
-        parent_model_name="ni_model", child_model_name="pdf"
+        parent_model_name="ni_model", child_model_names=["pdf"]
+    )
+    session.set_variables_value(
+        name_value_dict={
+            "pdf.phase.lattice.a": 3.52,
+            "ni_model.s": 0.4,
+            "pdf.phase.Ni0.Uiso": 0.005,
+            "pdf.delta2": 2,
+            "pdf.qdamp": 0.04,
+            "pdf.qbroad": 0.02,
+        },
     )
     session.solve(
         profile_names=["ni_profile"],
@@ -108,14 +133,6 @@ def test_refine_ni(ni_refined_parameters):
             "pdf.qdamp",
             "pdf.qbroad",
         ],
-        initial_values=[
-            3.52,
-            0.4,
-            0.005,
-            2,
-            0.04,
-            0.02,
-        ],
     )
     name_to_cmi_name = {
         "ni_model.s": "s0",
@@ -131,3 +148,135 @@ def test_refine_ni(ni_refined_parameters):
             ni_refined_parameters[cmi_name],
             rtol=1e-2,
         )
+
+
+def test_refine_multi_contribution():
+    session = RefinementSession()
+    session.add_profile_from_file(
+        profile_path=str(_DATA_DIR / "ni-q27r60-xray.gr"),
+        profile_name="ni_xray",
+    )
+    session.add_profile_from_file(
+        profile_path=str(_DATA_DIR / "ni-q27r100-neutron.gr"),
+        profile_name="ni_neutron",
+    )
+    session.add_profile_from_file(
+        profile_path=str(_DATA_DIR / "si-q27r60-xray.gr"),
+        profile_name="si_xray",
+    )
+    session.add_profile_from_file(
+        profile_path=str(_DATA_DIR / "si90ni10-q27r60-xray.gr"),
+        profile_name="total_xray",
+    )
+    session.set_profile_calculation_range(profile_name="ni_xray", xmax=20)
+    session.set_profile_calculation_range(profile_name="ni_neutron", xmax=20)
+    session.set_profile_calculation_range(profile_name="si_xray", xmax=20)
+    session.set_profile_calculation_range(profile_name="total_xray", xmax=20)
+    session.add_pdf_model(
+        structure_file_path=str(_DATA_DIR / "Ni.cif"),
+        model_name="pdf_ni",
+    )
+    session.constrain_pdf_model_space_group_symmetry("pdf_ni")
+    session.add_pdf_model(
+        from_model_name="pdf_ni",
+        model_name="pdf_ni_neutron",
+    )
+    session.add_pdf_model(
+        from_model_name="pdf_ni",
+        model_name="pdf_ni_partial",
+    )
+    session.add_pdf_model(
+        structure_file_path=str(_DATA_DIR / "si.cif"),
+        model_name="pdf_si",
+        structure_lib="PyObjcryst",
+    )
+    session.constrain_pdf_model_space_group_symmetry("pdf_si")
+    session.add_pdf_model(
+        from_model_name="pdf_si",
+        model_name="pdf_si_partial",
+    )
+    session.add_equation_model(
+        model_name="main",
+        equation_str="scale * (pdf_ni_partial + pdf_si_partial)",
+    )
+    session.combine_models(
+        parent_model_name="main",
+        child_model_names=["pdf_ni_partial", "pdf_si_partial"],
+    )
+    session.set_variables_value(
+        {
+            "pdf_ni.qdamp": 0.055,
+            "pdf_ni_neutron.qdamp": 0.030,
+            "pdf_ni_partial.qdamp": 0.052,
+            "pdf_si.qdamp": 0.051,
+            "pdf_si_partial.qdamp": 0.052,
+            "main.scale": 1.0,
+            "pdf_si.scale": 1.0,
+            "pdf_ni.scale": 1.0,
+        }
+    )
+    session.solve(
+        profile_names=["ni_xray", "ni_neutron", "si_xray", "total_xray"],
+        model_names=["pdf_ni", "pdf_ni_neutron", "pdf_si", "main"],
+        residual_equations=[
+            "resv",
+            "resv",
+            "resv",
+            "resv",
+        ],
+        constraints=[
+            {"ni_delta2": 2.5, "si_delta2": 2.5, "pscale": 0.8},
+            {
+                "pdf_ni.delta2": "ni_delta2",
+                "pdf_ni_neutron.delta2": "ni_delta2",
+                "main.pdf_ni_partial.delta2": "ni_delta2",
+                "pdf_si.delta2": "si_delta2",
+                "main.pdf_si_partial.delta2": "si_delta2",
+                "main.pdf_si_partial.scale": "1 - pscale",
+                "main.pdf_ni_partial.scale": "pscale",
+            },
+        ],
+        variable_names=[
+            "pdf_ni.scale",
+            "pdf_si.scale",
+            "pdf_ni_neutron.scale",
+            "main.scale",
+            "pscale",
+            "pdf_ni.phase.lattice.a",
+            "pdf_ni.phase.Ni0.Uiso",
+            "pdf_si.phase.a",
+            "pdf_si.phase.Si.Biso",
+            "ni_delta2",
+            "si_delta2",
+        ],
+    )
+    name_to_cmi_name = {
+        "pdf_ni.scale": "xscale_ni",
+        "pdf_si.scale": "xscale_si",
+        "pdf_ni_neutron.scale": "nscale_ni",
+        "main.scale": "xscale_sini",
+        "pscale": "pscale_sini_ni",
+        "pdf_ni.phase.lattice.a": "a_ni",
+        "pdf_si.phase.a": "a_si",
+        "ni_delta2": "delta2_ni",
+        "si_delta2": "delta2_si",
+    }
+    multi_contribution_refined_parameters = run_multi_contribution_example()
+    for name, cmi_name in name_to_cmi_name.items():
+        assert numpy.isclose(
+            session.get_variable(name)["value"],
+            multi_contribution_refined_parameters[cmi_name],
+            rtol=1e-2,
+        )
+    assert numpy.isclose(
+        session.get_variable("pdf_ni.phase.Ni0.Uiso")["value"]
+        * 8
+        * numpy.pi**2,
+        multi_contribution_refined_parameters["Biso_0_ni"],
+        rtol=1e-2,
+    )
+    assert numpy.isclose(
+        session.get_variable("pdf_si.phase.Si.Biso")["value"],
+        multi_contribution_refined_parameters["Biso_0_si"],
+        rtol=1e-2,
+    )
diff --git a/tests/test_runmacro.py b/tests/test_runmacro.py
index 665ff4b..a7e53ba 100644
--- a/tests/test_runmacro.py
+++ b/tests/test_runmacro.py
@@ -3,8 +3,7 @@
 
 import numpy
 import pytest
-from helper import make_cmi_recipe
-from scipy.optimize import least_squares
+from helper import run_ni_example
 
 from diffpy.apps.app_runmacro import MacroParser
 
@@ -16,14 +15,6 @@ def test_meta_model():
     # C1: Run the same fit with pdfadapter and diffpy_cmi
     #   Expect the refined parameters to be the same within 1e-5
     #   diffpy_cmi fitting
-    initial_pv_dict = {
-        "s0": 0.4,
-        "qdamp": 0.04,
-        "qbroad": 0.02,
-        "G1_a": 3.52,
-        "G1_delta2": 2,
-        "G1_Uiso_0": 0.005,
-    }
     variables_to_refine = [
         "G1_a",
         "s0",
@@ -32,21 +23,7 @@ def test_meta_model():
         "qdamp",
         "qbroad",
     ]
-    diffpycmi_recipe = make_cmi_recipe(
-        _STRUCTURE_PATH, _PROFILE_PATH, initial_pv_dict
-    )
-    diffpycmi_recipe.fithooks[0].verbose = 0
-    diffpycmi_recipe.fix("all")
-    for var_name in variables_to_refine:
-        diffpycmi_recipe.free(var_name)
-        least_squares(
-            diffpycmi_recipe.residual,
-            diffpycmi_recipe.values,
-            x_scale="jac",
-        )
-    diffpy_pv_dict = {}
-    for pname, parameter in diffpycmi_recipe._parameters.items():
-        diffpy_pv_dict[pname] = parameter.value
+    diffpy_pv_dict = run_ni_example()
 
     diffpy_dsl = f"""
 load structure G1 from "{_STRUCTURE_PATH}"
@@ -54,7 +31,7 @@ def test_meta_model():
 
 set G1 spacegroup as auto
 set exp_ni q_range as 0.1 25
-set exp_ni calculation_range as 1.5 50 0.01
+set exp_ni calculation_range as 1.5 20 0.01
 create equation variables s0
 set equation as "s0*G1"