data_[Nb6Si6Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2525]
_cell_length_b [3.6890]
_cell_length_c [10.7209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSiNi]
_chemical_formula_sum '[Nb6 Si6 Ni6]'
_cell_volume [247.2767]
_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  2  0.0165  0.7500  0.7056  1
  Nb  Nb1  2  0.3526  0.2500  0.0759  1
  Nb  Nb2  2  0.4788  0.2500  0.3832  1
  Si  Si3  2  0.2224  0.2500  0.5804  1
  Si  Si4  2  0.2268  0.7500  0.9109  1
  Si  Si5  2  0.2772  0.7500  0.2470  1
  Ni  Ni6  2  0.0086  0.7500  0.0879  1
  Ni  Ni7  2  0.1562  0.7500  0.4557  1
  Ni  Ni8  2  0.3575  0.2500  0.7980  1
]