data_[Ce64Mg16Ru16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.8215]
_cell_length_b [13.8215]
_cell_length_c [13.8215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ce4MgRu]
_chemical_formula_sum '[Ce64 Mg16 Ru16]'
_cell_volume [2640.4012]
_cell_formula_units_Z [16]
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  24  0.0000  0.0000  0.1887  1
  Ce  Ce1  24  0.0600  0.2500  0.2500  1
  Ce  Ce2  16  0.1539  0.1539  0.6539  1
  Mg  Mg3  16  0.0795  0.0795  0.4205  1
  Ru  Ru4  16  0.1364  0.1364  0.8636  1
]