data_CuB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   144.85
_cell_angle_beta   129.61
_cell_angle_gamma   62.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Br
_chemical_formula_sum   'Cu1 B2 Br1'
_cell_volume   52.19
_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
  B  B0  1  0.0  0.09  0.1  1.0
  B  B1  1  0.49  0.0  0.09  1.0
  Br  Br2  1  0.0  0.0  0.2  1.0

data_CuB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.19
_cell_length_c   4.92
_cell_angle_alpha   115.19
_cell_angle_beta   107.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Br
_chemical_formula_sum   'Cu1 B2 Br1'
_cell_volume   52.19
_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
  B  B1  1  0.0  0.09  0.61  1.0
  B  B2  1  0.91  0.01  0.01  1.0
  Br  Br3  1  0.0  0.2  0.2  1.0

Cu B B Br