data_[Ga1Cu1Si17Ge13]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5899]
_cell_length_b [3.9455]
_cell_length_c [31.3383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [GaCuSi17Ge13]
_chemical_formula_sum '[Ga1 Cu1 Si17 Ge13]'
_cell_volume [691.1519]
_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
[
  Ga  Ga0  1  0.0060  0.0000  0.6257  1
  Si  Si1  1  0.0061  0.0000  0.0015  1
  Si  Si2  1  0.2488  0.0000  0.8090  1
  Si  Si3  1  0.2554  0.0000  0.3114  1
  Si  Si4  1  0.2563  0.0000  0.0622  1
  Cu  Cu5  1  0.2696  0.0000  0.6930  1
  Si  Si6  1  0.2706  0.0000  0.5643  1
  Si  Si7  1  0.4732  0.5000  0.6873  1
  Si  Si8  1  0.4891  0.5000  0.8112  1
  Si  Si9  1  0.4948  0.5000  0.0633  1
  Si  Si10  1  0.4963  0.5000  0.3120  1
  Si  Si11  1  0.5058  0.5000  0.5635  1
  Si  Si12  1  0.5073  0.5000  0.4358  1
  Si  Si13  1  0.7415  0.5000  0.8720  1
  Si  Si14  1  0.7441  0.5000  0.3736  1
  Si  Si15  1  0.7445  0.5000  0.1242  1
  Si  Si16  1  0.7557  0.5000  0.2523  1
  Si  Si17  1  0.9936  0.0000  0.7475  1
  Si  Si18  1  0.9963  0.0000  0.2518  1
  Ge  Ge19  1  0.0109  0.0000  0.5020  1
  Ge  Ge20  1  0.2439  0.0000  0.9375  1
  Ge  Ge21  1  0.2444  0.0000  0.1889  1
  Ge  Ge22  1  0.2580  0.0000  0.4367  1
  Ge  Ge23  1  0.5062  0.5000  0.9365  1
  Ge  Ge24  1  0.5080  0.5000  0.1886  1
  Ge  Ge25  1  0.7420  0.5000  0.6290  1
  Ge  Ge26  1  0.7432  0.5000  0.7485  1
  Ge  Ge27  1  0.7495  0.5000  0.5002  1
  Ge  Ge28  1  0.7567  0.5000  0.0020  1
  Ge  Ge29  1  0.9924  0.0000  0.8717  1
  Ge  Ge30  1  0.9945  0.0000  0.1235  1
  Ge  Ge31  1  0.9950  0.0000  0.3729  1
]