data_Cu2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   7.47
_cell_angle_alpha   28.26
_cell_angle_beta   28.26
_cell_angle_gamma   28.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BiBr
_chemical_formula_sum   'Cu2 Bi1 Br1'
_cell_volume   82.59
_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  0.0  0.07  1.0
  Cu  Cu3  1  0.0  0.0  0.43  1.0
  Bi  Bi0  1  0.0  0.0  0.75  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Cu2BiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.32
_cell_length_b   3.65
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2BiBr
_chemical_formula_sum   'Cu4 Bi2 Br2'
_cell_volume   165.19
_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
  Cu  Cu0  2  0.0  0.0  0.93  1.0
  Cu  Cu1  2  0.0  0.0  0.57  1.0
  Bi  Bi2  2  -0.0  0.0  0.25  1.0
  Br  Br3  2  -0.0  0.0  0.0  1.0

Cu Cu Bi Br
Cu Cu Bi Br 0 3 o o o 0 1 o o o 1 2 o o o 2 3 o o + 