data_CuB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.96
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Br
_chemical_formula_sum   'Cu1 B2 Br1'
_cell_volume   64.21
_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  0.51  0.98  0.96  1.0
  B  B1  1  0.43  0.98  0.06  1.0
  Br  Br2  1  0.36  0.0  0.51  1.0

data_CuB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.96
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Br
_chemical_formula_sum   'Cu1 B2 Br1'
_cell_volume   64.21
_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  0.43  0.98  0.06  1.0
  B  B2  1  0.51  0.98  0.96  1.0
  Br  Br3  1  0.36  0.0  0.51  1.0

Cu B B Br