data_ZnHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   8.18
_cell_angle_alpha   151.1
_cell_angle_beta   151.1
_cell_angle_gamma   41.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgBr2
_chemical_formula_sum   'Zn1 Hg1 Br2'
_cell_volume   127.44
_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  0.0  1.0
  Hg  Hg2  1  0.0  0.04  0.83  1.0
  Br  Br0  1  0.04  0.0  0.83  1.0
  Br  Br1  1  0.0  0.0  0.65  1.0

data_ZnHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   8.18
_cell_angle_alpha   104.45
_cell_angle_beta   104.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgBr2
_chemical_formula_sum   'Zn1 Hg1 Br2'
_cell_volume   127.44
_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  0.0  1.0
  Hg  Hg1  1  0.21  0.04  0.21  1.0
  Br  Br2  1  0.17  0.0  0.21  1.0
  Br  Br3  1  0.35  0.0  0.35  1.0

Zn Hg Br Br