data_[Ba4Gd4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Gd  1.2000  1.8000  1.0750
  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 [17.8729]
_cell_length_b [4.0748]
_cell_length_c [8.4809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaGdAuS3]
_chemical_formula_sum '[Ba4 Gd4 Au4 S12]'
_cell_volume [605.7064]
_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  0.1325  0.0000  0.0788  1
  Gd  Gd1  4  0.1628  0.0000  0.5853  1
  Au  Au2  4  0.0385  0.5000  0.7173  1
  S  S3  4  0.1769  0.5000  0.3709  1
  S  S4  4  0.1812  0.5000  0.8160  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]