data_[Ba1Au1S6]
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 [P-1]
_cell_length_a [5.8141]
_cell_length_b [6.1614]
_cell_length_c [6.3825]
_cell_angle_alpha [105.6335]
_cell_angle_beta [98.8435]
_cell_angle_gamma [92.0512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaAuS6]
_chemical_formula_sum '[Ba1 Au1 S6]'
_cell_volume [216.8469]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1
  Au  Au1  1  0.0000  0.0000  0.0000  1
  S  S2  2  0.0454  0.6100  0.2912  1
  S  S3  2  0.1740  0.3299  0.3376  1
  S  S4  2  0.3652  0.9534  0.8620  1
]