data_[Ce4Si4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5624]
_cell_length_b [4.5174]
_cell_length_c [10.7713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeSiAu3]
_chemical_formula_sum '[Ce4 Si4 Au12]'
_cell_volume [416.6300]
_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
[
  Ce  Ce0  4  0.1990  0.2500  0.0089  1.0
  Si  Si1  4  0.0973  0.2500  0.6419  1.0
  Au  Au2  4  0.0646  0.2500  0.4035  1.0
  Au  Au3  4  0.1083  0.7500  0.8280  1.0
  Au  Au4  4  0.1254  0.7500  0.2093  1.0
]