data_TiHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   151.45
_cell_angle_beta   138.85
_cell_angle_gamma   50.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Te
_chemical_formula_sum   'Ti1 Hg2 Te1'
_cell_volume   104.32
_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  0.23  1.0
  Hg  Hg0  1  0.0  0.44  0.41  1.0
  Hg  Hg1  1  0.0  0.0  0.28  1.0
  Te  Te2  1  0.0  0.44  0.86  1.0

data_TiHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.87
_cell_length_c   6.93
_cell_angle_alpha   110.57
_cell_angle_beta   104.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Te
_chemical_formula_sum   'Ti1 Hg2 Te1'
_cell_volume   104.32
_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  0.23  0.23  1.0
  Hg  Hg1  1  0.0  0.28  0.28  1.0
  Hg  Hg2  1  0.56  0.98  0.98  1.0
  Te  Te3  1  0.56  0.43  0.43  1.0

Ti Hg Hg Te