data_Tl2HgSe
_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   130.24
_cell_angle_beta   116.83
_cell_angle_gamma   84.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgSe
_chemical_formula_sum   'Tl2 Hg1 Se1'
_cell_volume   122.14
_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
  Tl  Tl2  1  0.0  1.0  0.26  1.0
  Tl  Tl3  1  0.41  0.0  0.98  1.0
  Hg  Hg0  1  0.0  0.0  0.24  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   63.17
_cell_angle_beta   65.12
_cell_angle_gamma   65.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgSe
_chemical_formula_sum   'Tl2 Hg1 Se1'
_cell_volume   122.14
_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
  Tl  Tl0  1  0.0  0.59  0.98  1.0
  Tl  Tl1  1  1.0  0.0  0.26  1.0
  Hg  Hg2  1  0.0  0.0  0.24  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Tl Hg Se