data_SnHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.15
_cell_angle_alpha   111.62
_cell_angle_beta   111.62
_cell_angle_gamma   104.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgCl2
_chemical_formula_sum   'Sn1 Hg1 Cl2'
_cell_volume   111.24
_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
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.24  0.0  0.0  1.0
  Cl  Cl0  1  0.08  0.08  0.06  1.0
  Cl  Cl1  1  0.08  0.92  0.06  1.0

data_SnHgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   104.09
_cell_angle_beta   111.62
_cell_angle_gamma   111.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgCl2
_chemical_formula_sum   'Sn1 Hg1 Cl2'
_cell_volume   111.24
_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
  Sn  Sn0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.24  0.0  1.0
  Cl  Cl2  1  0.06  0.08  0.08  1.0
  Cl  Cl3  1  0.06  0.08  0.92  1.0

Sn Hg Cl Cl
Sn Hg Cl Cl 0 2 o o o 0 1 o o o 0 3 o - o 1 3 o - o 1 2 o o o 2 3 o - o 