data_[Ce4Nd12Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9077]
_cell_length_b [9.3689]
_cell_length_c [6.6883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(NdRu)3]
_chemical_formula_sum '[Ce4 Nd12 Ru12]'
_cell_volume [677.7653]
_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  0.2048  0.0000  0.9110  1.0
  Nd  Nd1  4  0.0000  0.1878  0.5000  1.0
  Nd  Nd2  4  0.0000  0.2941  0.0000  1.0
  Nd  Nd3  4  0.1886  0.5000  0.5363  1.0
  Ru  Ru4  8  0.2451  0.2613  0.2253  1.0
  Ru  Ru5  4  0.0710  0.0000  0.1962  1.0
]