data_[Ba16Au4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6824]
_cell_length_b [11.1207]
_cell_length_c [6.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Au2S]
_chemical_formula_sum '[Ba16 Au4 S2]'
_cell_volume [1136.9846]
_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
[
  Ba  Ba0  8  0.1060  0.2068  0.2375  1
  Ba  Ba1  4  0.1150  0.5000  0.7328  1
  Ba  Ba2  4  0.1716  0.0000  0.7459  1
  Au  Au3  4  0.1062  0.5000  0.2304  1
  S  S4  2  0.0000  0.0000  0.0000  1
]