data_Cu2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   131.98
_cell_angle_beta   109.59
_cell_angle_gamma   89.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AuBr
_chemical_formula_sum   'Cu2 Au1 Br1'
_cell_volume   72.47
_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
  Cu  Cu2  1  0.0  0.75  0.68  1.0
  Cu  Cu3  1  0.94  0.0  0.71  1.0
  Au  Au0  1  0.0  0.0  0.38  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Cu2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   70.41
_cell_angle_beta   65.99
_cell_angle_gamma   65.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AuBr
_chemical_formula_sum   'Cu2 Au1 Br1'
_cell_volume   72.47
_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
  Cu  Cu0  1  0.68  -0.0  0.08  1.0
  Cu  Cu1  1  0.76  0.94  0.29  1.0
  Au  Au2  1  0.38  -0.0  0.62  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cu Cu Au Br