data_[Nd36Mg3Ru21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [14.8856]
_cell_length_b [14.8856]
_cell_length_c [8.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12MgRu7]
_chemical_formula_sum '[Nd36 Mg3 Ru21]'
_cell_volume [1667.0956]
_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
[
  Nd  Nd0  18  0.0216  0.5846  0.3227  1.0
  Nd  Nd1  18  0.0397  0.8767  0.2731  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0000  1.0
  Ru  Ru3  18  0.0455  0.8486  0.9208  1.0
  Ru  Ru4  3  0.0000  0.0000  0.5000  1.0
]