data_TlHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   131.77
_cell_angle_beta   131.77
_cell_angle_gamma   70.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgSe2
_chemical_formula_sum   'Tl1 Hg1 Se2'
_cell_volume   101.88
_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  0.34  0.0  0.33  1.0
  Hg  Hg0  1  0.0  0.0  0.67  1.0
  Se  Se1  1  0.0  0.34  0.33  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TlHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.72
_cell_angle_alpha   114.11
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgSe2
_chemical_formula_sum   'Tl1 Hg1 Se2'
_cell_volume   101.88
_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  0.33  1.0  1.0  1.0
  Hg  Hg1  1  0.67  0.67  0.67  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  1.0  0.33  1.0  1.0

Tl Hg Se Se
Tl Hg Se Se 0 3 o o o 1 3 o o + 2 3 o o o 