data_[Sc44Ge40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.3015]
_cell_length_b [10.3015]
_cell_length_c [15.2864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc11Ge10]
_chemical_formula_sum '[Sc44 Ge40]'
_cell_volume [1622.1998]
_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  0.0000  0.2515  0.1889  1
  Sc  Sc1  16  0.0000  0.3294  0.3977  1
  Sc  Sc2  8  0.1759  0.1759  0.0000  1
  Sc  Sc3  4  0.0000  0.0000  0.3356  1
  Ge  Ge4  16  0.2066  0.2066  0.3223  1
  Ge  Ge5  8  0.0000  0.3572  0.0000  1
  Ge  Ge6  8  0.1263  0.1263  0.5000  1
  Ge  Ge7  4  0.0000  0.0000  0.1122  1
  Ge  Ge8  4  0.0000  0.5000  0.2500  1
]