data_Zn3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Br2
_chemical_formula_sum   'Zn3 Br2'
_cell_volume   121.77
_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  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.12  0.22  0.13  1.0
  Zn  Zn4  1  0.0  0.45  0.69  1.0
  Br  Br0  1  0.12  0.22  0.25  1.0
  Br  Br1  1  0.0  0.45  0.56  1.0

data_Zn3Br2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Br2
_chemical_formula_sum   'Zn3 Br2'
_cell_volume   121.77
_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  0.45  0.69  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.12  0.22  0.13  1.0
  Br  Br3  1  -0.0  0.45  0.56  1.0
  Br  Br4  1  0.12  0.22  0.25  1.0

Zn Zn Zn Br Br
Zn Zn Zn Br Br 0 1 o o o 1 3 o o o 2 4 o o o 