data_ZnBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   4.08
_cell_angle_alpha   108.49
_cell_angle_beta   108.49
_cell_angle_gamma   90.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBBr2
_chemical_formula_sum   'Zn1 B1 Br2'
_cell_volume   103.0
_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
  Zn  Zn3  1  0.73  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.87  0.89  0.0  1.0
  Br  Br2  1  0.87  0.11  0.0  1.0

data_ZnBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   90.85
_cell_angle_beta   108.49
_cell_angle_gamma   108.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBBr2
_chemical_formula_sum   'Zn1 B1 Br2'
_cell_volume   103.0
_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
  Zn  Zn0  1  -0.0  0.73  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.87  0.89  1.0
  Br  Br3  1  -0.0  0.87  0.11  1.0

Zn B Br Br
Zn B Br Br 0 2 o - o 0 3 o o o 1 2 - - o 1 3 - o o 