data_ZnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.47
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBr3
_chemical_formula_sum   'Zn1 Br3'
_cell_volume   122.52
_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  0.0  0.0  0.22  1.0
  Br  Br0  1  0.71  0.0  0.02  1.0
  Br  Br1  1  0.71  0.74  0.84  1.0
  Br  Br2  1  0.0  0.74  0.03  1.0

data_ZnBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.47
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBr3
_chemical_formula_sum   'Zn1 Br3'
_cell_volume   122.52
_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  0.0  0.22  1.0
  Br  Br1  1  0.0  0.74  0.03  1.0
  Br  Br2  1  0.71  0.0  0.02  1.0
  Br  Br3  1  0.71  0.74  0.84  1.0

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