data_[Pt6Au2]
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 [C2/m]
_cell_length_a [9.4635]
_cell_length_b [2.7989]
_cell_length_c [4.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pt3Au]
_chemical_formula_sum '[Pt6 Au2]'
_cell_volume [130.1183]
_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
[
  Pt  Pt0  4  0.2477  0.0000  0.7446  1.0
  Pt  Pt1  2  0.0000  0.5000  0.5000  1.0
  Au  Au2  2  0.0000  0.0000  0.0000  1.0
]