data_Zn(B2Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.68
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(B2Br)2
_chemical_formula_sum   'Zn2 B8 Br4'
_cell_volume   224.18
_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
  Zn  Zn12  1  0.97  0.42  0.79  1.0
  Zn  Zn13  1  0.79  0.26  0.03  1.0
  B  B0  1  0.76  0.42  0.42  1.0
  B  B1  1  0.0  0.26  0.4  1.0
  B  B2  1  0.94  0.42  0.55  1.0
  B  B3  1  0.82  0.26  0.27  1.0
  B  B4  1  0.92  0.08  0.98  1.0
  B  B5  1  0.84  0.24  0.84  1.0
  B  B6  1  0.84  0.6  0.84  1.0
  B  B7  1  0.92  0.44  0.98  1.0
  Br  Br8  1  0.85  0.42  0.48  1.0
  Br  Br9  1  0.91  0.26  0.34  1.0
  Br  Br10  1  0.89  0.42  0.63  1.0
  Br  Br11  1  0.87  0.26  0.19  1.0

data_Zn(B2Br)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.68
_cell_length_b   5.79
_cell_length_c   6.82
_cell_angle_alpha   90.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zn(B2Br)2
_chemical_formula_sum   'Zn2 B8 Br4'
_cell_volume   224.18
_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
  Zn  Zn0  2  0.42  0.91  0.12  1.0
  B  B1  2  0.24  0.04  0.07  1.0
  B  B2  2  0.4  0.96  0.93  1.0
  B  B3  2  0.42  0.12  0.49  1.0
  B  B4  2  0.42  0.94  0.36  1.0
  Br  Br5  2  0.42  0.03  0.43  1.0
  Br  Br6  2  0.42  0.99  0.28  1.0

Zn Zn B B B B B B B B Br Br Br Br
Zn Zn B B B B B B B B Br Br Br Br 0 7 o o o 0 12 o o o 0 9 o o o 0 8 o o o 1 7 o o - 1 6 o o - 1 9 o o - 1 13 o o o 2 10 o o o 3 11 - o o 4 10 o o o 4 12 o o o 5 13 o o o 5 11 o o o 6 7 o o o 7 9 o o o 8 9 o o o 