data_[Tl16Cu8F22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1666]
_cell_length_b [12.4879]
_cell_length_c [15.0914]
_cell_angle_alpha [91.5725]
_cell_angle_beta [93.5815]
_cell_angle_gamma [101.6934]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl8Cu4F11]
_chemical_formula_sum '[Tl16 Cu8 F22]'
_cell_volume [950.8248]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  1  0.0253  0.7266  0.5347  1
  Tl  Tl1  1  0.1420  0.9962  0.7878  1
  Tl  Tl2  1  0.1536  0.8940  0.0608  1
  Tl  Tl3  1  0.1737  0.4019  0.0941  1
  Tl  Tl4  1  0.2856  0.0407  0.4015  1
  Tl  Tl5  1  0.3055  0.1759  0.9995  1
  Tl  Tl6  1  0.3564  0.6106  0.7060  1
  Tl  Tl7  1  0.4411  0.6588  0.3334  1
  Tl  Tl8  1  0.5350  0.6934  0.0570  1
  Tl  Tl9  1  0.6127  0.9351  0.5991  1
  Tl  Tl10  1  0.6478  0.3546  0.6574  1
  Tl  Tl11  1  0.7079  0.0734  0.2099  1
  Tl  Tl12  1  0.7981  0.4306  0.2965  1
  Tl  Tl13  1  0.7992  0.1821  0.8144  1
  Tl  Tl14  1  0.9169  0.5511  0.8725  1
  Tl  Tl15  1  0.9593  0.2620  0.4733  1
  Cu  Cu16  1  0.0100  0.6897  0.1940  1
  Cu  Cu17  1  0.2055  0.1005  0.6409  1
  Cu  Cu18  1  0.2533  0.2365  0.2352  1
  Cu  Cu19  1  0.3678  0.3917  0.8805  1
  Cu  Cu20  1  0.4808  0.5036  0.5058  1
  Cu  Cu21  1  0.7830  0.7932  0.8268  1
  Cu  Cu22  1  0.7968  0.8663  0.3097  1
  Cu  Cu23  1  0.8612  0.0012  0.9340  1
  F  F24  1  0.0354  0.6954  0.9859  1
  F  F25  1  0.0448  0.5018  0.5905  1
  F  F26  1  0.0889  0.8262  0.2532  1
  F  F27  1  0.0952  0.9764  0.5376  1
  F  F28  1  0.1335  0.2531  0.6268  1
  F  F29  1  0.2174  0.1056  0.1694  1
  F  F30  1  0.2681  0.3650  0.3007  1
  F  F31  1  0.3349  0.2575  0.8220  1
  F  F32  1  0.4276  0.5319  0.9315  1
  F  F33  1  0.5031  0.6526  0.5276  1
  F  F34  1  0.5049  0.3603  0.4843  1
  F  F35  1  0.5652  0.1334  0.5526  1
  F  F36  1  0.5807  0.8958  0.3979  1
  F  F37  1  0.5900  0.9477  0.7688  1
  F  F38  1  0.6086  0.8634  0.1728  1
  F  F39  1  0.6104  0.8282  0.9263  1
  F  F40  1  0.6258  0.0419  0.0276  1
  F  F41  1  0.7585  0.2849  0.1704  1
  F  F42  1  0.9143  0.5495  0.1461  1
  F  F43  1  0.9287  0.3548  0.9416  1
  F  F44  1  0.9427  0.7358  0.7339  1
  F  F45  1  0.9778  0.6440  0.3830  1
]