data_CrFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.43
_cell_length_b   4.08
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   100.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Cu
_chemical_formula_sum   'Cr1 Fe2 Cu1'
_cell_volume   46.58
_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
  Cr  Cr0  1  0.82  0.0  0.31  1.0
  Fe  Fe2  1  0.42  0.0  0.0  1.0
  Fe  Fe3  1  0.6  0.04  0.19  1.0
  Cu  Cu1  1  0.95  0.04  0.54  1.0

data_CrFe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.43
_cell_length_b   4.08
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   100.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Cu
_chemical_formula_sum   'Cr1 Fe2 Cu1'
_cell_volume   46.58
_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
  Cr  Cr0  1  0.82  0.0  0.31  1.0
  Fe  Fe1  1  0.42  0.0  0.0  1.0
  Fe  Fe2  1  0.6  0.04  0.19  1.0
  Cu  Cu3  1  0.95  0.04  0.54  1.0

Cr Fe Fe Cu