data_[Nd3Ni36B18]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5332]
_cell_length_b [9.5332]
_cell_length_c [7.3858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd(Ni2B)6]
_chemical_formula_sum '[Nd3 Ni36 B18]'
_cell_volume [581.3057]
_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  1.0
  Ni  Ni1  18  0.0000  0.3690  0.5000  1.0
  Ni  Ni2  18  0.0896  0.1791  0.3662  1.0
  B  B3  18  0.0456  0.5228  0.2887  1.0
]