data_[Te4Pb4S8]
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 [C2/c]
_cell_length_a [8.2242]
_cell_length_b [8.0822]
_cell_length_c [7.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TePbS2]
_chemical_formula_sum '[Te4 Pb4 S8]'
_cell_volume [465.5268]
_cell_formula_units_Z [4]
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  0.3607  0.7500  1.0
  Pb  Pb1  4  0.0000  0.1483  0.2500  1.0
  S  S2  8  0.2457  0.0546  0.6577  1.0
]