data_[Si16Ge12P3Au1]
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
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7999]
_cell_length_b [10.3978]
_cell_length_c [10.4033]
_cell_angle_alpha [81.7621]
_cell_angle_beta [83.8063]
_cell_angle_gamma [71.0388]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si16Ge12P3Au]
_chemical_formula_sum '[Si16 Ge12 P3 Au1]'
_cell_volume [686.9781]
_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
[
  Si  Si0  1  0.0036  0.5021  0.4997  1
  Si  Si1  1  0.0084  0.0066  0.0017  1
  Si  Si2  1  0.0145  0.6202  0.1210  1
  Si  Si3  1  0.3730  0.4237  0.4866  1
  Si  Si4  1  0.3754  0.7960  0.3430  1
  Si  Si5  1  0.3779  0.5452  0.1150  1
  Si  Si6  1  0.3861  0.1660  0.2307  1
  Si  Si7  1  0.4868  0.5612  0.3151  1
  Si  Si8  1  0.4880  0.4431  0.6852  1
  Si  Si9  1  0.4961  0.3173  0.0708  1
  Si  Si10  1  0.4999  0.9387  0.1786  1
  Si  Si11  1  0.8691  0.2410  0.0453  1
  Si  Si12  1  0.8695  0.7310  0.5450  1
  Si  Si13  1  0.8744  0.8585  0.1606  1
  Si  Si14  1  0.8762  0.1095  0.4215  1
  Si  Si15  1  0.9974  0.1209  0.6256  1
  Ge  Ge16  1  0.0074  0.2504  0.2484  1
  Ge  Ge17  1  0.0117  0.7364  0.7476  1
  Ge  Ge18  1  0.3727  0.0423  0.6083  1
  Ge  Ge19  1  0.3736  0.3043  0.8645  1
  Ge  Ge20  1  0.3914  0.6710  0.7393  1
  Ge  Ge21  1  0.4887  0.0636  0.8200  1
  Ge  Ge22  1  0.4954  0.8070  0.5482  1
  Ge  Ge23  1  0.5001  0.1908  0.4351  1
  Ge  Ge24  1  0.8641  0.4916  0.2963  1
  Ge  Ge25  1  0.8675  0.3607  0.6720  1
  Ge  Ge26  1  0.8785  0.9776  0.8028  1
  Ge  Ge27  1  0.9981  0.8728  0.3709  1
  P  P28  1  0.3683  0.9254  0.9892  1
  P  P29  1  0.8816  0.6048  0.9277  1
  P  P30  1  0.9961  0.3824  0.8811  1
  Au  Au31  1  0.5087  0.6879  0.9533  1
]