data_[Nd4Ru4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1252]
_cell_length_b [3.9624]
_cell_length_c [7.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdRuN3]
_chemical_formula_sum '[Nd4 Ru4 N12]'
_cell_volume [331.5086]
_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
[
  Nd  Nd0  4  0.1627  0.0000  0.8053  1.0
  Ru  Ru1  4  0.0449  0.5000  0.1688  1.0
  N  N2  4  0.1117  0.5000  0.4132  1.0
  N  N3  4  0.1344  0.5000  0.9798  1.0
  N  N4  4  0.1475  0.5000  0.5702  1.0
]