data_CaCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   2.53
_cell_angle_alpha   97.96
_cell_angle_beta   97.96
_cell_angle_gamma   121.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Fe
_chemical_formula_sum   'Ca1 Cr2 Fe1'
_cell_volume   55.5
_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
  Cr  Cr1  1  0.91  0.26  0.21  1.0
  Cr  Cr2  1  0.91  0.74  0.21  1.0
  Fe  Fe3  1  0.53  0.0  0.0  1.0

data_CaCr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.97
_cell_length_c   5.18
_cell_angle_alpha   115.21
_cell_angle_beta   97.96
_cell_angle_gamma   102.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Fe
_chemical_formula_sum   'Ca1 Cr2 Fe1'
_cell_volume   55.5
_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
  Cr  Cr1  1  0.48  0.26  0.17  1.0
  Cr  Cr2  1  0.95  0.74  0.64  1.0
  Fe  Fe3  1  0.0  0.0  0.53  1.0

Ca Cr Cr Fe
Ca Cr Cr Fe 0 2 - - o 0 1 - o o 1 3 o o o 