data_CrCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.09
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Br
_chemical_formula_sum   'Cr1 Cu2 Br1'
_cell_volume   66.9
_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  Cr1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.04  0.43  1.0
  Cu  Cu3  1  0.68  0.0  0.43  1.0
  Br  Br0  1  0.68  0.04  0.0  1.0

data_CrCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.09
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Br
_chemical_formula_sum   'Cr1 Cu2 Br1'
_cell_volume   66.9
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.04  0.43  1.0
  Cu  Cu2  1  0.68  0.0  0.43  1.0
  Br  Br3  1  0.68  0.04  0.0  1.0

Cr Cu Cu Br
Cr Cu Cu Br 0 3 - o o 1 2 - o o 