data_[Ca2Sn12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.6342]
_cell_length_b [7.6342]
_cell_length_c [10.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca(Sn3Au2)2]
_chemical_formula_sum '[Ca2 Sn12 Au8]'
_cell_volume [586.2919]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn1  8  0.1423  0.1423  0.3330  1.0
  Sn  Sn2  4  0.0000  0.5000  0.0000  1.0
  Au  Au3  8  0.2299  0.2299  0.6002  1.0
]