data_CuBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   7.91
_cell_angle_alpha   152.43
_cell_angle_beta   150.12
_cell_angle_gamma   41.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi2Br
_chemical_formula_sum   'Cu1 Bi2 Br1'
_cell_volume   114.0
_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  Cu3  1  0.0  0.0  0.66  1.0
  Bi  Bi0  1  0.0  0.04  0.19  1.0
  Bi  Bi1  1  0.0  0.0  0.56  1.0
  Br  Br2  1  0.0  0.04  0.82  1.0

data_CuBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.08
_cell_length_c   7.91
_cell_angle_alpha   104.94
_cell_angle_beta   103.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi2Br
_chemical_formula_sum   'Cu1 Bi2 Br1'
_cell_volume   114.0
_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  0.34  0.34  0.34  1.0
  Bi  Bi1  1  0.44  0.44  0.44  1.0
  Bi  Bi2  1  0.81  0.85  0.85  1.0
  Br  Br3  1  0.18  0.22  0.22  1.0

Cu Bi Bi Br