data_[Te8Pb10S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5762]
_cell_length_b [4.5762]
_cell_length_c [32.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Te4Pb5S]
_chemical_formula_sum '[Te8 Pb10 S2]'
_cell_volume [681.6717]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.1973  1.0
  Te  Te1  4  0.0000  0.0000  0.4006  1.0
  Pb  Pb2  4  0.0000  0.0000  0.0923  1.0
  Pb  Pb3  4  0.0000  0.0000  0.2980  1.0
  Pb  Pb4  2  0.0000  0.0000  0.5000  1.0
  S  S5  2  0.0000  0.0000  0.0000  1.0
]