data_Cu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   58.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Br
_chemical_formula_sum   'Cu4 Br2'
_cell_volume   104.78
_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  Cu2  1  0.64  0.37  0.11  1.0
  Cu  Cu3  1  0.5  0.63  0.34  1.0
  Cu  Cu4  1  0.5  0.37  0.11  1.0
  Cu  Cu5  1  0.64  0.63  0.34  1.0
  Br  Br0  1  0.57  0.28  0.11  1.0
  Br  Br1  1  0.57  0.72  0.34  1.0

data_Cu2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   5.15
_cell_length_c   5.25
_cell_angle_alpha   119.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu2Br
_chemical_formula_sum   'Cu4 Br2'
_cell_volume   104.78
_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  0.37  0.3  1.0
  Cu  Cu1  2  0.39  0.37  0.43  1.0
  Br  Br2  2  0.39  0.28  0.28  1.0

Cu Cu Cu Cu Br Br