data_[Y1Ge64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [11.5842]
_cell_length_b [11.5842]
_cell_length_c [11.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [YGe64]
_chemical_formula_sum '[Y1 Ge64]'
_cell_volume [1554.5259]
_cell_formula_units_Z [1]
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
[
  Y  Y0  1  0.0000  0.0000  0.0000  1
  Ge  Ge1  12  0.0000  0.2504  0.5000  1
  Ge  Ge2  12  0.1235  0.3771  0.6229  1
  Ge  Ge3  12  0.1266  0.1266  0.3774  1
  Ge  Ge4  6  0.0000  0.0000  0.2598  1
  Ge  Ge5  6  0.2506  0.5000  0.5000  1
  Ge  Ge6  4  0.1363  0.1363  0.8637  1
  Ge  Ge7  4  0.2502  0.2502  0.2502  1
  Ge  Ge8  4  0.2589  0.2589  0.7411  1
  Ge  Ge9  4  0.3751  0.3751  0.3751  1
]