data_ZnHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   121.48
_cell_angle_beta   121.48
_cell_angle_gamma   87.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHg2Br
_chemical_formula_sum   'Zn1 Hg2 Br1'
_cell_volume   106.22
_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  Hg1  1  0.0  0.0  0.87  1.0
  Hg  Hg2  1  0.0  0.62  0.94  1.0
  Br  Br0  1  0.62  0.0  0.94  1.0

data_ZnHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.36
_cell_angle_alpha   119.26
_cell_angle_beta   119.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHg2Br
_chemical_formula_sum   'Zn1 Hg2 Br1'
_cell_volume   106.22
_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  0.32  0.94  0.32  1.0
  Hg  Hg2  1  0.87  0.87  0.87  1.0
  Br  Br3  1  0.94  0.32  0.32  1.0

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