data_[Te4Pb8Au4S20]
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
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8986]
_cell_length_b [17.7890]
_cell_length_c [12.8003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TePb2AuS5]
_chemical_formula_sum '[Te4 Pb8 Au4 S20]'
_cell_volume [887.7325]
_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  0.2177  0.0097  1.0
  Pb  Pb1  4  0.0000  0.1071  0.6777  1.0
  Pb  Pb2  4  0.0000  0.1237  0.2881  1.0
  Au  Au3  4  0.0000  0.4714  0.4626  1.0
  S  S4  4  0.0000  0.0389  0.0676  1.0
  S  S5  4  0.0000  0.2822  0.6627  1.0
  S  S6  4  0.0000  0.2885  0.3703  1.0
  S  S7  4  0.0000  0.3557  0.0047  1.0
  S  S8  4  0.0000  0.4987  0.2806  1.0
]