data_[Sc8Ni12Ge16]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4258]
_cell_length_b [13.9873]
_cell_length_c [7.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc2Ni3Ge4]
_chemical_formula_sum '[Sc8 Ni12 Ge16]'
_cell_volume [534.1061]
_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  8  0.0000  0.1087  0.5932  1.0
  Ni  Ni1  8  0.2500  0.2281  0.2500  1.0
  Ni  Ni2  4  0.0000  0.0000  0.0000  1.0
  Ge  Ge3  8  0.0000  0.1817  0.9710  1.0
  Ge  Ge4  8  0.2500  0.0577  0.2500  1.0
]