data_[Nb6Ni12B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.6099]
_cell_length_b [8.8615]
_cell_length_c [6.8876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NbNi2B]
_chemical_formula_sum '[Nb6 Ni12 B6]'
_cell_volume [281.3157]
_cell_formula_units_Z [6]
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
[
  Nb  Nb0  4  0.2415  0.7383  0.8572  1
  Nb  Nb1  2  0.0000  0.5289  0.5000  1
  Ni  Ni2  4  0.2092  0.0449  0.8084  1
  Ni  Ni3  4  0.2296  0.9330  0.1713  1
  Ni  Ni4  2  0.0000  0.1698  0.5000  1
  Ni  Ni5  2  0.0000  0.8626  0.5000  1
  B  B6  4  0.2234  0.7435  0.3025  1
  B  B7  2  0.0000  0.5199  0.0000  1
]