data_[Ba18H3Pt3Au6]
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 [8.0130]
_cell_length_b [8.0130]
_cell_length_c [22.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6HPtAu2]
_chemical_formula_sum '[Ba18 H3 Pt3 Au6]'
_cell_volume [1233.4055]
_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  0.0303  0.6912  0.2511  1.0
  Ba  Ba1  9  0.0315  0.3378  0.7521  1.0
  H  H2  3  0.0000  0.0000  0.6764  1.0
  Pt  Pt3  3  0.0000  0.0000  0.1721  1.0
  Au  Au4  3  0.0000  0.0000  0.4882  1.0
  Au  Au5  3  0.0000  0.0000  0.9894  1.0
]