data_[Sc16Ni24]
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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.7120]
_cell_length_b [13.7177]
_cell_length_c [5.0413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sc2Ni3]
_chemical_formula_sum '[Sc16 Ni24]'
_cell_volume [602.4832]
_cell_formula_units_Z [8]
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  16  0.0779  0.2992  0.6353  1.0
  Ni  Ni1  16  0.0662  0.3774  0.1367  1.0
  Ni  Ni2  8  0.0000  0.0000  0.9560  1.0
]