data_Ti2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   136.8
_cell_angle_beta   136.8
_cell_angle_gamma   62.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgTe
_chemical_formula_sum   'Ti2 Hg1 Te1'
_cell_volume   79.14
_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  Ti2  1  0.0  0.04  0.37  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.04  0.0  0.37  1.0
  Te  Te1  1  0.0  0.0  0.74  1.0

data_Ti2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.55
_cell_angle_alpha   111.6
_cell_angle_beta   111.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgTe
_chemical_formula_sum   'Ti2 Hg1 Te1'
_cell_volume   79.14
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.33  0.37  0.33  1.0
  Hg  Hg2  1  0.37  0.33  0.33  1.0
  Te  Te3  1  0.74  0.74  0.74  1.0

Ti Ti Hg Te