data_[Ba24H4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.8848]
_cell_length_b [16.1425]
_cell_length_c [7.8262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba6HAu3]
_chemical_formula_sum '[Ba24 H4 Au12]'
_cell_volume [1627.7988]
_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  8  0.1599  0.2707  0.1921  1.0
  Ba  Ba1  8  0.1663  0.4717  0.6906  1.0
  Ba  Ba2  4  0.0000  0.0460  0.1463  1.0
  Ba  Ba3  4  0.0000  0.2220  0.6873  1.0
  H  H4  4  0.0000  0.2010  0.0309  1.0
  Au  Au5  8  0.1700  0.1049  0.4752  1.0
  Au  Au6  4  0.0000  0.3944  0.4048  1.0
]