data_Zn2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   3.49
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   108.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BBr
_chemical_formula_sum   'Zn2 B1 Br1'
_cell_volume   74.65
_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  Zn2  1  0.23  0.75  0.76  1.0
  Zn  Zn3  1  0.42  0.75  0.21  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.32  0.0  0.49  1.0

data_Zn2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.3
_cell_length_c   5.24
_cell_angle_alpha   108.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BBr
_chemical_formula_sum   'Zn2 B1 Br1'
_cell_volume   74.65
_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  0.25  0.58  0.79  1.0
  Zn  Zn1  1  0.25  0.77  0.24  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.68  0.51  1.0

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