data_CrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   103.55
_cell_angle_beta   103.55
_cell_angle_gamma   122.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2
_chemical_formula_sum   'Cr2 Fe4'
_cell_volume   67.58
_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  0.0  0.0  0.09  1.0
  Cr  Cr1  1  0.0  0.0  0.27  1.0
  Fe  Fe2  1  1.0  0.79  0.0  1.0
  Fe  Fe3  1  1.0  0.21  0.18  1.0
  Fe  Fe4  1  0.79  0.57  0.0  1.0
  Fe  Fe5  1  0.79  1.0  0.18  1.0

data_CrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   76.45
_cell_angle_beta   61.06
_cell_angle_gamma   61.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2
_chemical_formula_sum   'Cr2 Fe4'
_cell_volume   67.58
_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  0.0  0.0  0.73  1.0
  Cr  Cr1  1  0.0  0.0  0.91  1.0
  Fe  Fe2  1  0.21  0.79  0.82  1.0
  Fe  Fe3  1  0.57  0.21  0.0  1.0
  Fe  Fe4  1  0.79  0.21  0.0  1.0
  Fe  Fe5  1  1.0  0.79  0.82  1.0

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