data_TePbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   4.16
_cell_angle_alpha   93.43
_cell_angle_beta   93.43
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePbSe2
_chemical_formula_sum   'Te1 Pb1 Se2'
_cell_volume   116.93
_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  0.77  0.0  0.93  1.0
  Pb  Pb0  1  0.75  0.0  0.24  1.0
  Se  Se1  1  0.3  0.0  0.96  1.0
  Se  Se2  1  0.71  0.0  0.24  1.0

data_TePbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.16
_cell_length_c   7.14
_cell_angle_alpha   93.43
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePbSe2
_chemical_formula_sum   'Te1 Pb1 Se2'
_cell_volume   116.93
_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  0.93  0.77  1.0
  Pb  Pb1  1  0.0  0.24  0.75  1.0
  Se  Se2  1  0.0  0.24  0.71  1.0
  Se  Se3  1  0.0  0.96  0.3  1.0

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