data_[Sc12Si4Ni12]
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 [C2/m]
_cell_length_a [9.4816]
_cell_length_b [3.5526]
_cell_length_c [13.6852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3SiNi3]
_chemical_formula_sum '[Sc12 Si4 Ni12]'
_cell_volume [440.3566]
_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  4  0.0101  0.5000  0.3828  1.0
  Sc  Sc1  4  0.1076  0.5000  0.9241  1.0
  Sc  Sc2  4  0.2392  0.5000  0.2250  1.0
  Si  Si3  4  0.2253  0.0000  0.3803  1.0
  Ni  Ni4  4  0.0287  0.0000  0.2302  1.0
  Ni  Ni5  4  0.1075  0.0000  0.0751  1.0
  Ni  Ni6  4  0.1562  0.0000  0.5324  1.0
]