data_CrFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeCu2
_chemical_formula_sum   'Cr1 Fe1 Cu2'
_cell_volume   47.88
_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  0.0  0.0  0.09  1.0
  Fe  Fe3  1  0.46  0.46  0.93  1.0
  Cu  Cu1  1  0.46  0.46  0.04  1.0
  Cu  Cu2  1  0.0  0.0  0.4  1.0

data_CrFeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFeCu2
_chemical_formula_sum   'Cr2 Fe2 Cu4'
_cell_volume   95.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.09  1.0
  Fe  Fe1  2  0.46  0.0  0.93  1.0
  Cu  Cu2  2  0.0  0.0  0.4  1.0
  Cu  Cu3  2  0.46  0.0  0.04  1.0

Cr Fe Cu Cu
Cr Fe Cu Cu 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 o - - 0 1 o o - 0 3 o o o 1 2 o o + 