data_CuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBr3
_chemical_formula_sum   'Cu2 Br6'
_cell_volume   204.98
_cell_formula_units_Z   2
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  Cu6  1  0.07  0.35  0.68  1.0
  Cu  Cu7  1  0.0  0.69  0.89  1.0
  Br  Br0  1  0.63  0.63  0.68  1.0
  Br  Br1  1  0.37  0.63  0.68  1.0
  Br  Br2  1  0.0  0.82  0.68  1.0
  Br  Br3  1  0.44  0.41  0.89  1.0
  Br  Br4  1  0.69  0.41  0.89  1.0
  Br  Br5  1  0.07  0.23  0.89  1.0

data_CuBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.58
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuBr3
_chemical_formula_sum   'Cu2 Br6'
_cell_volume   204.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.39  0.03  0.33  1.0
  Br  Br1  2  0.39  0.34  0.61  1.0
  Br  Br2  2  0.39  0.59  0.61  1.0
  Br  Br3  2  0.39  0.97  0.79  1.0

Cu Cu Br Br Br Br Br Br