data_ZnAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   7.32
_cell_angle_alpha   109.5
_cell_angle_beta   109.5
_cell_angle_gamma   44.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAuBr2
_chemical_formula_sum   'Zn1 Au1 Br2'
_cell_volume   106.82
_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  0.11  0.0  0.16  1.0
  Au  Au0  1  0.1  0.0  0.87  1.0
  Br  Br1  1  0.15  0.0  0.63  1.0
  Br  Br2  1  0.78  0.0  0.58  1.0

data_ZnAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.72
_cell_length_c   7.27
_cell_angle_alpha   71.76
_cell_angle_beta   75.75
_cell_angle_gamma   67.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAuBr2
_chemical_formula_sum   'Zn1 Au1 Br2'
_cell_volume   106.82
_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  0.95  0.16  1.0
  Au  Au1  1  0.0  0.23  0.87  1.0
  Br  Br2  1  0.0  0.2  0.58  1.0
  Br  Br3  1  0.0  0.52  0.63  1.0

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