data_TlHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Te
_chemical_formula_sum   'Tl1 Hg2 Te1'
_cell_volume   121.93
_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  Tl3  1  0.93  0.93  0.97  1.0
  Hg  Hg0  1  0.0  0.0  0.22  1.0
  Hg  Hg1  1  0.93  0.93  0.03  1.0
  Te  Te2  1  0.0  0.0  0.01  1.0

data_TlHg2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlHg2Te
_chemical_formula_sum   'Tl2 Hg4 Te2'
_cell_volume   243.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.43  0.5  0.97  1.0
  Hg  Hg1  2  0.0  0.0  0.22  1.0
  Hg  Hg2  2  0.43  0.5  0.03  1.0
  Te  Te3  2  0.0  0.0  0.01  1.0

Tl Hg Hg Te
Tl Hg Hg Te 0 3 + + + 0 2 o o + 1 2 - - o 1 3 o o o 2 3 + + o 