data_[Nd3Co36B18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.4216]
_cell_length_b [9.4216]
_cell_length_c [7.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd(Co2B)6]
_chemical_formula_sum '[Nd3 Co36 B18]'
_cell_volume [572.7142]
_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
  Co  Co1  18  0.0000  0.3671  0.5000  1.0
  Co  Co2  18  0.0906  0.1813  0.3679  1.0
  B  B3  18  0.0385  0.5193  0.2875  1.0
]