data_CuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   130.83
_cell_angle_beta   130.83
_cell_angle_gamma   72.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBr2
_chemical_formula_sum   'Cu2 Br4'
_cell_volume   153.43
_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  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.7  0.63  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0
  Br  Br1  1  0.0  0.7  0.99  1.0
  Br  Br2  1  0.0  0.0  0.36  1.0
  Br  Br3  1  0.0  0.7  0.26  1.0

data_CuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   6.5
_cell_angle_alpha   114.58
_cell_angle_beta   114.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBr2
_chemical_formula_sum   'Cu2 Br4'
_cell_volume   153.43
_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  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.08  0.7  0.08  1.0
  Br  Br2  1  0.44  0.7  0.44  1.0
  Br  Br3  1  0.64  0.0  0.64  1.0
  Br  Br4  1  0.71  0.7  0.71  1.0
  Br  Br5  1  0.86  0.0  0.86  1.0

Cu Cu Br Br Br Br
Cu Cu Br Br Br Br 0 2 o o o 0 1 o - - 0 3 o - - 2 3 o - - 2 4 o o o 3 4 o + + 3 5 o o + 4 5 o - o 