data_[Sc8Nb12Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3769]
_cell_length_b [13.4879]
_cell_length_c [7.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sc2(NbSi)3]
_chemical_formula_sum '[Sc8 Nb12 Si12]'
_cell_volume [559.7642]
_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  0.5000  0.1256  0.8745  1.0
  Sc  Sc1  2  0.0000  0.0000  0.7486  1.0
  Sc  Sc2  2  0.5000  0.0000  0.2459  1.0
  Nb  Nb3  8  0.2510  0.1667  0.4992  1.0
  Nb  Nb4  4  0.0000  0.1318  0.1318  1.0
  Si  Si5  4  0.0000  0.1957  0.8049  1.0
  Si  Si6  4  0.5000  0.1970  0.1971  1.0
  Si  Si7  2  0.0000  0.0000  0.3877  1.0
  Si  Si8  2  0.5000  0.0000  0.6042  1.0
]