data_Tl2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   7.12
_cell_angle_alpha   105.08
_cell_angle_beta   105.08
_cell_angle_gamma   50.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgTe
_chemical_formula_sum   'Tl2 Hg1 Te1'
_cell_volume   140.52
_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
  Tl  Tl2  1  0.9  0.0  0.22  1.0
  Tl  Tl3  1  0.4  0.0  0.6  1.0
  Hg  Hg0  1  0.65  0.0  0.41  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0

data_Tl2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   5.17
_cell_length_c   7.12
_cell_angle_alpha   105.08
_cell_angle_beta   90.0
_cell_angle_gamma   115.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgTe
_chemical_formula_sum   'Tl2 Hg1 Te1'
_cell_volume   140.52
_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
  Tl  Tl0  1  0.0  0.1  0.78  1.0
  Tl  Tl1  1  0.0  0.6  0.4  1.0
  Hg  Hg2  1  0.0  0.35  0.59  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Tl Tl Hg Te