data_[Sc12Si8Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.2533]
_cell_length_b [7.2859]
_cell_length_c [11.9451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sc3(SiNi)2]
_chemical_formula_sum '[Sc12 Si8 Ni8]'
_cell_volume [457.1999]
_cell_formula_units_Z [4]
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  8  0.1327  0.6005  0.1036  1
  Sc  Sc1  4  0.3655  0.2430  0.2500  1
  Si  Si2  4  0.1472  0.6099  0.7500  1
  Si  Si3  4  0.3368  0.2500  0.0000  1
  Ni  Ni4  8  0.3786  0.5409  0.5894  1
]