data_[Sc8Ni8]
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 [P2_12_12_1]
_cell_length_a [4.9654]
_cell_length_b [5.1770]
_cell_length_c [10.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ScNi]
_chemical_formula_sum '[Sc8 Ni8]'
_cell_volume [259.8396]
_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  4  0.1527  0.5753  0.0227  1.0
  Sc  Sc1  4  0.1568  0.1429  0.8079  1.0
  Ni  Ni2  4  0.1439  0.3562  0.2759  1.0
  Ni  Ni3  4  0.1685  0.0849  0.0722  1.0
]