data_TiHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   155.56
_cell_angle_beta   147.24
_cell_angle_gamma   41.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgCl2
_chemical_formula_sum   'Ti1 Hg1 Cl2'
_cell_volume   101.41
_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
  Ti  Ti3  1  0.0  0.0  0.14  1.0
  Hg  Hg2  1  0.0  0.17  0.11  1.0
  Cl  Cl0  1  0.0  0.17  0.82  1.0
  Cl  Cl1  1  0.0  0.0  0.5  1.0

data_TiHgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.33
_cell_length_c   7.68
_cell_angle_alpha   106.38
_cell_angle_beta   102.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgCl2
_chemical_formula_sum   'Ti1 Hg1 Cl2'
_cell_volume   101.41
_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
  Ti  Ti0  1  0.86  0.86  0.86  1.0
  Hg  Hg1  1  0.89  0.06  0.06  1.0
  Cl  Cl2  1  0.18  0.34  0.34  1.0
  Cl  Cl3  1  0.5  0.5  0.5  1.0

Ti Hg Cl Cl