data_[Si44Ge20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [27.9841]
_cell_length_b [3.9197]
_cell_length_c [13.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Si11Ge5]
_chemical_formula_sum '[Si44 Ge20]'
_cell_volume [1362.1820]
_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
[
  Si  Si0  2  0.0026  0.5000  0.2517  1
  Si  Si1  2  0.0303  0.5000  0.1085  1
  Si  Si2  2  0.0317  0.0000  0.8639  1
  Si  Si3  2  0.0318  0.0000  0.3587  1
  Si  Si4  2  0.1242  0.0000  0.9389  1
  Si  Si5  2  0.1247  0.0000  0.4383  1
  Si  Si6  2  0.1250  0.5000  0.6841  1
  Si  Si7  2  0.1554  0.5000  0.5452  1
  Si  Si8  2  0.1561  0.5000  0.0447  1
  Si  Si9  2  0.1566  0.0000  0.3008  1
  Si  Si10  2  0.2485  0.5000  0.1217  1
  Si  Si11  2  0.2493  0.0000  0.3772  1
  Si  Si12  2  0.2810  0.5000  0.9863  1
  Si  Si13  2  0.2819  0.5000  0.4826  1
  Si  Si14  2  0.2829  0.0000  0.7355  1
  Si  Si15  2  0.3750  0.5000  0.5635  1
  Si  Si16  2  0.3754  0.0000  0.8115  1
  Si  Si17  2  0.4046  0.0000  0.6707  1
  Si  Si18  2  0.4068  0.5000  0.9179  1
  Si  Si19  2  0.4072  0.5000  0.4268  1
  Si  Si20  2  0.4993  0.5000  0.4957  1
  Si  Si21  2  0.4997  0.5000  0.0011  1
  Ge  Ge22  2  0.0312  0.5000  0.6062  1
  Ge  Ge23  2  0.1252  0.5000  0.1881  1
  Ge  Ge24  2  0.1546  0.0000  0.7951  1
  Ge  Ge25  2  0.2504  0.5000  0.6245  1
  Ge  Ge26  2  0.2510  0.0000  0.8759  1
  Ge  Ge27  2  0.2790  0.0000  0.2330  1
  Ge  Ge28  2  0.3749  0.5000  0.0589  1
  Ge  Ge29  2  0.3755  0.0000  0.3167  1
  Ge  Ge30  2  0.4086  0.0000  0.1740  1
  Ge  Ge31  2  0.4993  0.0000  0.7524  1
]