data_Zn2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BiBr
_chemical_formula_sum   'Zn2 Bi1 Br1'
_cell_volume   100.53
_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  0.06  0.0  0.97  1.0
  Zn  Zn3  1  0.06  0.0  0.07  1.0
  Bi  Bi0  1  0.0  0.0  0.02  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Zn2BiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BiBr
_chemical_formula_sum   'Zn2 Bi1 Br1'
_cell_volume   100.53
_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  0.06  0.0  0.07  1.0
  Zn  Zn1  1  0.06  0.0  0.97  1.0
  Bi  Bi2  1  0.0  0.0  0.02  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zn Zn Bi Br