data_[Te4As4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6498]
_cell_length_b [17.2415]
_cell_length_c [12.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TeAsPb2S5]
_chemical_formula_sum '[Te4 As4 Pb8 S20]'
_cell_volume [996.3886]
_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  0.2198  0.0678  1.0
  As  As1  4  0.0000  0.4570  0.4162  1.0
  Pb  Pb2  4  0.0000  0.1161  0.7070  1.0
  Pb  Pb3  4  0.0000  0.1179  0.3625  1.0
  S  S4  4  0.0000  0.0226  0.9754  1.0
  S  S5  4  0.0000  0.2782  0.6592  1.0
  S  S6  4  0.0000  0.3374  0.3393  1.0
  S  S7  4  0.0000  0.3565  0.0287  1.0
  S  S8  4  0.0000  0.4673  0.7679  1.0
]