data_[Ca8Al20Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4317]
_cell_length_b [25.4626]
_cell_length_c [6.9510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2Al5Au3]
_chemical_formula_sum '[Ca8 Al20 Au12]'
_cell_volume [784.3625]
_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  4  0.0000  0.1754  0.2746  1
  Ca  Ca1  4  0.0000  0.4842  0.2421  1
  Al  Al2  4  0.0000  0.0542  0.4202  1
  Al  Al3  4  0.0000  0.1236  0.7427  1
  Al  Al4  4  0.0000  0.2914  0.4851  1
  Al  Al5  4  0.0000  0.2928  0.0876  1
  Al  Al6  4  0.0000  0.3962  0.5800  1
  Au  Au7  4  0.0000  0.0515  0.0296  1
  Au  Au8  4  0.0000  0.2268  0.7892  1
  Au  Au9  4  0.0000  0.3914  0.9840  1
]