data_[Nd3Ni2P4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9327]
_cell_length_b [3.9327]
_cell_length_c [14.9859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd3Ni2(P2Ru)2]
_chemical_formula_sum '[Nd3 Ni2 P4 Ru2]'
_cell_volume [200.7274]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2734  1.0
  Nd  Nd1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.8603  1.0
  P  P3  2  0.3333  0.6667  0.1356  1.0
  P  P4  2  0.3333  0.6667  0.5973  1.0
  Ru  Ru5  2  0.3333  0.6667  0.4394  1.0
]