data_CaMn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   131.35
_cell_angle_beta   131.35
_cell_angle_gamma   71.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Fe
_chemical_formula_sum   'Ca1 Mn2 Fe1'
_cell_volume   97.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.56  1.0
  Mn  Mn3  1  0.0  0.31  0.28  1.0
  Fe  Fe1  1  0.31  0.0  0.28  1.0

data_CaMn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.61
_cell_angle_alpha   114.33
_cell_angle_beta   114.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Fe
_chemical_formula_sum   'Ca1 Mn2 Fe1'
_cell_volume   97.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.03  0.31  0.03  1.0
  Mn  Mn2  1  0.44  0.0  0.44  1.0
  Fe  Fe3  1  0.72  0.0  0.03  1.0

Ca Mn Mn Fe
Ca Mn Mn Fe 0 2 o o o 0 3 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 1 2 o - o 1 3 - o o 1 3 o o o 1 3 o o + 