data_[Ba12Pt6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.8499]
_cell_length_b [13.4743]
_cell_length_c [12.0703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ba2PtAu]
_chemical_formula_sum '[Ba12 Pt6 Au6]'
_cell_volume [788.7768]
_cell_formula_units_Z [6]
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  2  0.0000  0.0841  0.6388  1
  Ba  Ba1  2  0.0000  0.2547  0.1417  1
  Ba  Ba2  2  0.0000  0.4208  0.6324  1
  Ba  Ba3  2  0.5000  0.0822  0.3640  1
  Ba  Ba4  2  0.5000  0.2444  0.8668  1
  Ba  Ba5  2  0.5000  0.4121  0.3575  1
  Pt  Pt6  2  0.0000  0.0841  0.9254  1
  Pt  Pt7  2  0.0000  0.2510  0.4244  1
  Pt  Pt8  2  0.5000  0.4165  0.0746  1
  Au  Au9  2  0.0000  0.4154  0.9234  1
  Au  Au10  2  0.5000  0.0821  0.0766  1
  Au  Au11  2  0.5000  0.2497  0.5743  1
]