data_[Sn18Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8150]
_cell_length_b [4.5123]
_cell_length_c [9.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3Au2]
_chemical_formula_sum '[Sn18 Au12]'
_cell_volume [782.4268]
_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
[
  Sn  Sn0  4  0.0305  0.5000  0.6540  1.0
  Sn  Sn1  4  0.1171  0.0000  0.2795  1.0
  Sn  Sn2  4  0.1755  0.0000  0.9719  1.0
  Sn  Sn3  4  0.2061  0.0000  0.6114  1.0
  Sn  Sn4  2  0.0000  0.5000  0.0000  1.0
  Au  Au5  4  0.0354  0.0000  0.8191  1.0
  Au  Au6  4  0.1396  0.5000  0.4693  1.0
  Au  Au7  4  0.1841  0.5000  0.1451  1.0
]