data_Cr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   105.09
_cell_angle_beta   105.09
_cell_angle_gamma   118.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Fe
_chemical_formula_sum   'Cr4 Fe2'
_cell_volume   69.4
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.92  0.83  0.0  1.0
  Cr  Cr1  1  0.92  0.17  0.3  1.0
  Cr  Cr2  1  0.83  0.57  0.0  1.0
  Cr  Cr3  1  0.83  0.92  0.3  1.0
  Fe  Fe4  1  0.0  0.0  0.15  1.0
  Fe  Fe5  1  0.0  0.0  0.45  1.0

data_Cr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   105.09
_cell_angle_beta   105.09
_cell_angle_gamma   118.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Fe
_chemical_formula_sum   'Cr4 Fe2'
_cell_volume   69.4
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.08  0.17  -0.0  1.0
  Cr  Cr1  1  0.17  0.43  -0.0  1.0
  Cr  Cr2  1  0.39  0.13  0.3  1.0
  Cr  Cr3  1  0.47  0.39  0.3  1.0
  Fe  Fe4  1  0.15  0.15  0.15  1.0
  Fe  Fe5  1  0.45  0.45  0.45  1.0

Cr Cr Cr Cr Fe Fe
Cr Cr Cr Cr Fe Fe 0 4 + + o 0 2 o o o 1 4 + o o 1 3 o - o 3 5 + + o 