data_CrFeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   157.26
_cell_angle_beta   157.26
_cell_angle_gamma   32.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeCu
_chemical_formula_sum   'Cr1 Fe1 Cu1'
_cell_volume   34.82
_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  0.01  1.0
  Fe  Fe2  1  0.0  0.0  0.89  1.0
  Cu  Cu1  1  0.0  0.0  0.93  1.0

data_CrFeCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFeCu
_chemical_formula_sum   'Cr2 Fe2 Cu2'
_cell_volume   69.64
_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  0.99  1.0
  Fe  Fe1  2  0.0  0.0  0.11  1.0
  Cu  Cu2  2  0.0  0.0  0.07  1.0

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