data_TlPbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.65
_cell_length_c   3.75
_cell_angle_alpha   75.54
_cell_angle_beta   72.01
_cell_angle_gamma   32.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbSe
_chemical_formula_sum   'Tl1 Pb1 Se1'
_cell_volume   86.19
_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  0.5  0.8  0.95  1.0
  Pb  Pb0  1  0.5  0.8  0.33  1.0
  Se  Se1  1  0.5  0.8  0.05  1.0

data_TlPbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   12.33
_cell_length_c   3.75
_cell_angle_alpha   90.0
_cell_angle_beta   131.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlPbSe
_chemical_formula_sum   'Tl2 Pb2 Se2'
_cell_volume   172.38
_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  0.5  0.0  0.45  1.0
  Pb  Pb1  2  0.5  0.0  0.82  1.0
  Se  Se2  2  0.5  0.0  0.55  1.0

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