data_[Pt6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0350]
_cell_length_b [2.8260]
_cell_length_c [6.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PtAu]
_chemical_formula_sum '[Pt6 Au6]'
_cell_volume [202.7791]
_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
[
  Pt  Pt0  2  0.0644  0.0000  0.6121  1.0
  Pt  Pt1  2  0.1626  0.5000  0.3333  1.0
  Pt  Pt2  2  0.2182  0.5000  0.9452  1.0
  Au  Au3  2  0.0003  0.0000  0.9984  1.0
  Au  Au4  2  0.3348  0.0000  0.6657  1.0
  Au  Au5  2  0.3863  0.0000  0.2786  1.0
]