data_[Sc12Si4Ge8]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9977]
_cell_length_b [3.9020]
_cell_length_c [10.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3SiGe2]
_chemical_formula_sum '[Sc12 Si4 Ge8]'
_cell_volume [461.3887]
_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  0.0531  0.2500  0.3798  1
  Sc  Sc1  4  0.1183  0.7500  0.9445  1
  Sc  Sc2  4  0.2224  0.2500  0.7122  1
  Si  Si3  4  0.1291  0.2500  0.1277  1
  Ge  Ge4  4  0.0061  0.7500  0.1999  1
  Ge  Ge5  4  0.1882  0.7500  0.4967  1
]