data_[Ba12H4Au2]
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 [C2/m]
_cell_length_a [15.2571]
_cell_length_b [4.6261]
_cell_length_c [12.6213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6H2Au]
_chemical_formula_sum '[Ba12 H4 Au2]'
_cell_volume [810.8454]
_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  4  0.0129  0.0000  0.2450  1.0
  Ba  Ba1  4  0.1669  0.5000  0.5937  1.0
  Ba  Ba2  4  0.1685  0.5000  0.0975  1.0
  H  H3  4  0.1720  0.0000  0.2061  1.0
  Au  Au4  2  0.0000  0.0000  0.5000  1.0
]