data_ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   8.05
_cell_angle_alpha   113.62
_cell_angle_beta   113.62
_cell_angle_gamma   40.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBr
_chemical_formula_sum   'Zn2 Br2'
_cell_volume   120.33
_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  Zn2  1  0.97  0.0  0.91  1.0
  Zn  Zn3  1  0.01  0.0  0.37  1.0
  Br  Br0  1  0.64  0.0  0.63  1.0
  Br  Br1  1  0.35  0.0  0.65  1.0

data_ZnBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.51
_cell_length_b   5.03
_cell_length_c   7.59
_cell_angle_alpha   76.27
_cell_angle_beta   76.65
_cell_angle_gamma   69.58
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZnBr
_chemical_formula_sum   'Zn2 Br2'
_cell_volume   120.33
_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  0.0  0.28  0.23  1.0
  Br  Br1  2  0.0  0.35  0.51  1.0

Zn Zn Br Br
Zn Zn Br Br 0 2 o o o 1 3 o o o 2 3 o o o 