data_Tl2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   142.99
_cell_angle_beta   129.92
_cell_angle_gamma   63.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PbSe
_chemical_formula_sum   'Tl2 Pb1 Se1'
_cell_volume   120.72
_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  0.72  0.13  1.0
  Tl  Tl3  1  0.0  0.0  0.75  1.0
  Pb  Pb0  1  0.0  0.72  0.45  1.0
  Se  Se1  1  0.0  0.0  0.01  1.0

data_Tl2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   5.44
_cell_length_c   6.42
_cell_angle_alpha   115.04
_cell_angle_beta   108.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PbSe
_chemical_formula_sum   'Tl2 Pb1 Se1'
_cell_volume   120.72
_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  0.75  0.75  1.0
  Tl  Tl1  1  0.28  0.41  0.41  1.0
  Pb  Pb2  1  0.28  0.73  0.73  1.0
  Se  Se3  1  0.0  0.01  0.01  1.0

Tl Tl Pb Se
Tl Tl Pb Se 0 3 o + o 0 2 o o o 1 2 o - o 1 3 o o + 