data_[Sc18Ni24]
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 [R-3]
_cell_length_a [11.9341]
_cell_length_b [11.9341]
_cell_length_c [5.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc3Ni4]
_chemical_formula_sum '[Sc18 Ni24]'
_cell_volume [646.3092]
_cell_formula_units_Z [6]
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  18  0.0422  0.8295  0.7340  1.0
  Ni  Ni1  18  0.0526  0.7833  0.2209  1.0
  Ni  Ni2  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni3  3  0.0000  0.0000  0.5000  1.0
]