data_[Si8Ni18B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.6616]
_cell_length_b [8.6616]
_cell_length_c [4.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Si4Ni9B2]
_chemical_formula_sum '[Si8 Ni18 B4]'
_cell_volume [312.3138]
_cell_formula_units_Z [2]
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
[
  Si  Si0  8  0.1577  0.1577  0.2212  1.0
  Ni  Ni1  16  0.0788  0.2945  0.7501  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5000  1.0
  B  B3  4  0.0000  0.5000  0.0000  1.0
]