data_[Ce36Mg3Ru21]
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 [R-3]
_cell_length_a [13.7989]
_cell_length_b [13.7989]
_cell_length_c [8.1431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce12MgRu7]
_chemical_formula_sum '[Ce36 Mg3 Ru21]'
_cell_volume [1342.8009]
_cell_formula_units_Z [3]
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  18  0.0294  0.1742  0.2753  1.0
  Ce  Ce1  18  0.0475  0.4362  0.2588  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0000  1.0
  Ru  Ru3  18  0.0627  0.2290  0.9069  1.0
  Ru  Ru4  3  0.0000  0.0000  0.5000  1.0
]