data_TlPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbSe2
_chemical_formula_sum   'Tl1 Pb1 Se2'
_cell_volume   114.97
_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  0.0  0.0  0.56  1.0
  Pb  Pb0  1  0.55  0.0  0.61  1.0
  Se  Se1  1  0.0  0.0  0.32  1.0
  Se  Se2  1  0.55  0.0  0.71  1.0

data_TlPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbSe2
_chemical_formula_sum   'Tl1 Pb1 Se2'
_cell_volume   114.97
_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  0.0  0.56  1.0
  Pb  Pb1  1  0.55  0.0  0.61  1.0
  Se  Se2  1  0.0  0.0  0.32  1.0
  Se  Se3  1  0.55  0.0  0.71  1.0

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