data_[Sc2Ni12B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [5.2046]
_cell_length_b [5.2046]
_cell_length_c [7.7678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Sc(Ni3B2)2]
_chemical_formula_sum '[Sc2 Ni12 B8]'
_cell_volume [210.4096]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  8  0.2019  0.2019  0.2804  1.0
  Ni  Ni2  4  0.0000  0.5000  0.0000  1.0
  B  B3  8  0.1376  0.1376  0.5682  1.0
]