data_[Ba16Pt2Au4]
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 [C2/m]
_cell_length_a [22.0184]
_cell_length_b [5.6766]
_cell_length_c [7.8244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8PtAu2]
_chemical_formula_sum '[Ba16 Pt2 Au4]'
_cell_volume [963.3224]
_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  0.0465  0.0000  0.8146  1.0
  Ba  Ba1  4  0.0807  0.5000  0.3843  1.0
  Ba  Ba2  4  0.1636  0.5000  0.9575  1.0
  Ba  Ba3  4  0.2134  0.0000  0.3395  1.0
  Pt  Pt4  2  0.0000  0.5000  0.0000  1.0
  Au  Au5  4  0.2031  0.0000  0.7554  1.0
]