data_Tl2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   3.39
_cell_angle_alpha   91.68
_cell_angle_beta   91.68
_cell_angle_gamma   115.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PbSe
_chemical_formula_sum   'Tl2 Pb1 Se1'
_cell_volume   116.25
_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  0.55  0.6  0.69  1.0
  Tl  Tl3  1  0.55  0.4  0.69  1.0
  Pb  Pb0  1  0.29  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   115.41
_cell_angle_beta   91.68
_cell_angle_gamma   91.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PbSe
_chemical_formula_sum   'Tl2 Pb1 Se1'
_cell_volume   116.25
_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  0.69  0.55  0.4  1.0
  Tl  Tl1  1  0.69  0.55  0.6  1.0
  Pb  Pb2  1  0.0  0.29  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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