data_[Nd3Zn18Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4985]
_cell_length_b [10.4985]
_cell_length_c [8.1648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd(ZnNi2)6]
_chemical_formula_sum '[Nd3 Zn18 Ni36]'
_cell_volume [779.3490]
_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  3  0.0000  0.0000  0.0000  1
  Zn  Zn1  18  0.0523  0.5261  0.2397  1
  Ni  Ni2  18  0.0000  0.3899  0.5000  1
  Ni  Ni3  18  0.0830  0.1659  0.2980  1
]