data_[Sc16Sn4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4880]
_cell_length_b [8.4880]
_cell_length_c [8.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sc4SnGe2]
_chemical_formula_sum '[Sc16 Sn4 Ge8]'
_cell_volume [603.1726]
_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  16  0.0714  0.6736  0.9368  1.0
  Sn  Sn1  4  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  8  0.1309  0.7500  0.6250  1.0
]