data_CuBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   3.61
_cell_angle_alpha   103.42
_cell_angle_beta   103.42
_cell_angle_gamma   105.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi2Br
_chemical_formula_sum   'Cu1 Bi2 Br1'
_cell_volume   107.23
_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  0.0  1.0
  Bi  Bi0  1  0.06  0.29  0.67  1.0
  Bi  Bi1  1  0.06  0.71  0.67  1.0
  Br  Br2  1  0.5  0.0  0.0  1.0

data_CuBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   105.3
_cell_angle_beta   103.42
_cell_angle_gamma   103.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi2Br
_chemical_formula_sum   'Cu1 Bi2 Br1'
_cell_volume   107.23
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.67  0.06  0.29  1.0
  Bi  Bi2  1  0.67  0.06  0.71  1.0
  Br  Br3  1  -0.0  0.5  0.0  1.0

Cu Bi Bi Br
CuBi2Br crystallizes in the triclinic P1 space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Br(1) atoms. There is one shorter (2.30 Å) and one longer (2.49 Å) Cu(1)-Bi(1) bond length. There is one shorter (2.00 Å) and one longer (3.26 Å) Cu(1)-Bi(2) bond length. There is one shorter (2.87 Å) and one longer (2.90 Å) Cu(1)-Br(1) bond length. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one Bi(2), and one Br(1) atom. The Bi(1)-Bi(2) bond length is 2.37 Å. The Bi(1)-Br(1) bond length is 3.27 Å. In the second Bi site, Bi(2) is bonded in a 2-coordinate geometry to two equivalent Cu(1), one Bi(1), and one Br(1) atom. The Bi(2)-Br(1) bond length is 2.49 Å. Br(1) is bonded in a distorted square co-planar geometry to two equivalent Cu(1), one Bi(1), and one Bi(2) atom.