data_[Cu1Si17Ge14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [5.5619]
_cell_length_b [3.9357]
_cell_length_c [31.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuSi17Ge14]
_chemical_formula_sum '[Cu1 Si17 Ge14]'
_cell_volume [691.2233]
_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  0.0034  0.5000  0.7510  1
  Si  Si1  1  0.0053  0.5000  0.0017  1
  Si  Si2  1  0.2543  0.5000  0.8116  1
  Si  Si3  1  0.2546  0.5000  0.3114  1
  Si  Si4  1  0.2555  0.5000  0.0620  1
  Si  Si5  1  0.2609  0.5000  0.5636  1
  Si  Si6  1  0.4944  0.0000  0.8128  1
  Si  Si7  1  0.4949  0.0000  0.0633  1
  Si  Si8  1  0.4976  0.0000  0.3121  1
  Si  Si9  1  0.4992  0.0000  0.5644  1
  Si  Si10  1  0.5062  0.0000  0.4360  1
  Si  Si11  1  0.5096  0.0000  0.6859  1
  Cu  Cu12  1  0.7406  0.0000  0.6248  1
  Si  Si13  1  0.7431  0.0000  0.3738  1
  Si  Si14  1  0.7446  0.0000  0.8732  1
  Si  Si15  1  0.7447  0.0000  0.1238  1
  Si  Si16  1  0.7548  0.0000  0.2519  1
  Si  Si17  1  0.9969  0.5000  0.2517  1
  Ge  Ge18  1  0.0055  0.5000  0.5014  1
  Ge  Ge19  1  0.2440  0.5000  0.9381  1
  Ge  Ge20  1  0.2441  0.5000  0.1887  1
  Ge  Ge21  1  0.2559  0.5000  0.4369  1
  Ge  Ge22  1  0.2565  0.5000  0.6882  1
  Ge  Ge23  1  0.5061  0.0000  0.9369  1
  Ge  Ge24  1  0.5090  0.0000  0.1882  1
  Ge  Ge25  1  0.7408  0.0000  0.5007  1
  Ge  Ge26  1  0.7501  0.0000  0.7503  1
  Ge  Ge27  1  0.7552  0.0000  0.0019  1
  Ge  Ge28  1  0.9855  0.5000  0.6241  1
  Ge  Ge29  1  0.9949  0.5000  0.8732  1
  Ge  Ge30  1  0.9957  0.5000  0.3732  1
  Ge  Ge31  1  0.9959  0.5000  0.1234  1
]