data_TiHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.45
_cell_angle_alpha   116.94
_cell_angle_beta   116.94
_cell_angle_gamma   31.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgCl2
_chemical_formula_sum   'Ti1 Hg1 Cl2'
_cell_volume   108.69
_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  0.58  0.0  0.56  1.0
  Hg  Hg2  1  0.63  0.0  0.55  1.0
  Cl  Cl0  1  0.67  0.0  0.32  1.0
  Cl  Cl1  1  0.66  0.0  0.8  1.0

data_TiHgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   6.05
_cell_length_c   6.45
_cell_angle_alpha   116.94
_cell_angle_beta   90.0
_cell_angle_gamma   105.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgCl2
_chemical_formula_sum   'Ti1 Hg1 Cl2'
_cell_volume   108.69
_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  0.0  0.42  0.44  1.0
  Hg  Hg1  1  0.0  0.37  0.45  1.0
  Cl  Cl2  1  0.0  0.33  0.68  1.0
  Cl  Cl3  1  0.0  0.34  0.2  1.0

Ti Hg Cl Cl
Ti Hg Cl Cl 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 