data_[Nd4P12Ru20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9045]
_cell_length_b [12.1913]
_cell_length_c [12.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdP3Ru5]
_chemical_formula_sum '[Nd4 P12 Ru20]'
_cell_volume [571.9496]
_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  0.0000  0.1604  0.2500  1
  P  P1  8  0.0000  0.3867  0.5441  1
  P  P2  4  0.0000  0.1299  0.7500  1
  Ru  Ru3  8  0.0000  0.2057  0.5739  1
  Ru  Ru4  8  0.0000  0.4433  0.1470  1
  Ru  Ru5  4  0.0000  0.0000  0.0000  1
]