data_[Ba8Zr4Au4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  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 [3.9162]
_cell_length_b [19.0779]
_cell_length_c [12.6252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrAuS5]
_chemical_formula_sum '[Ba8 Zr4 Au4 S20]'
_cell_volume [943.2640]
_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
[
  Ba  Ba0  4  0.0000  0.1226  0.7047  1.0
  Ba  Ba1  4  0.0000  0.1244  0.3122  1.0
  Zr  Zr2  4  0.0000  0.2173  0.0111  1.0
  Au  Au3  4  0.0000  0.4554  0.4456  1.0
  S  S4  4  0.0000  0.0773  0.0473  1.0
  S  S5  4  0.0000  0.2891  0.6483  1.0
  S  S6  4  0.0000  0.2913  0.3722  1.0
  S  S7  4  0.0000  0.3478  0.0113  1.0
  S  S8  4  0.0000  0.4991  0.2713  1.0
]