data_TePbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   3.89
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   105.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePbSe2
_chemical_formula_sum   'Te1 Pb1 Se2'
_cell_volume   112.8
_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
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.07  0.0  0.52  1.0
  Se  Se1  1  0.91  0.95  0.18  1.0
  Se  Se2  1  0.23  0.95  0.87  1.0

data_TePbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.11
_cell_length_c   7.32
_cell_angle_alpha   105.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePbSe2
_chemical_formula_sum   'Te1 Pb1 Se2'
_cell_volume   112.8
_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
  Te  Te0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.93  0.48  1.0
  Se  Se2  1  0.05  0.09  0.82  1.0
  Se  Se3  1  0.05  0.77  0.13  1.0

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