data_[Ba18H3Pt6Au3]
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
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8505]
_cell_length_b [7.8505]
_cell_length_c [22.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6HPt2Au]
_chemical_formula_sum '[Ba18 H3 Pt6 Au3]'
_cell_volume [1191.0647]
_cell_formula_units_Z [3]
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  9  0.0034  0.3337  0.7487  1.0
  Ba  Ba1  9  0.0128  0.6946  0.5857  1.0
  H  H2  3  0.0000  0.0000  0.6719  1.0
  Pt  Pt3  3  0.0000  0.0000  0.4939  1.0
  Pt  Pt4  3  0.0000  0.0000  0.9992  1.0
  Au  Au5  3  0.0000  0.0000  0.1737  1.0
]