data_[Ca12Ga24Au80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.1609]
_cell_length_b [13.1609]
_cell_length_c [13.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca3(Ga3Au10)2]
_chemical_formula_sum '[Ca12 Ga24 Au80]'
_cell_volume [2279.6054]
_cell_formula_units_Z [4]
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  8  0.2500  0.2500  0.2500  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Ga  Ga2  24  0.0000  0.0000  0.2657  1
  Au  Au3  48  0.0000  0.1744  0.1744  1
  Au  Au4  32  0.1175  0.1175  0.3825  1
]