data_CuB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   37.05
_cell_angle_beta   37.05
_cell_angle_gamma   37.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Br
_chemical_formula_sum   'Cu1 B2 Br1'
_cell_volume   54.63
_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  0.0  0.06  1.0
  B  B1  1  0.0  0.0  0.34  1.0
  Br  Br2  1  0.0  0.0  0.7  1.0

data_CuB2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   3.51
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   111.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuB2Br
_chemical_formula_sum   'Cu2 B4 Br2'
_cell_volume   109.26
_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  0.0  1.0
  B  B1  2  0.0  0.0  0.66  1.0
  B  B2  2  0.0  0.0  0.94  1.0
  Br  Br3  2  0.0  0.0  0.3  1.0

Cu B B Br
Cu B B Br 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o - 2 3 o o o 