data_[Tl12Cu6F18]
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 [P-1]
_cell_length_a [6.3357]
_cell_length_b [6.9356]
_cell_length_c [19.4105]
_cell_angle_alpha [86.6673]
_cell_angle_beta [85.0172]
_cell_angle_gamma [76.0590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CuF3]
_chemical_formula_sum '[Tl12 Cu6 F18]'
_cell_volume [824.0722]
_cell_formula_units_Z [6]
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  2  0.0210  0.6148  0.1564  1
  Tl  Tl1  2  0.0307  0.6083  0.6479  1
  Tl  Tl2  2  0.2859  0.3245  0.9952  1
  Tl  Tl3  2  0.3029  0.0635  0.6843  1
  Tl  Tl4  2  0.3075  0.0617  0.1832  1
  Tl  Tl5  2  0.3641  0.2737  0.4819  1
  Cu  Cu6  2  0.3305  0.6687  0.3334  1
  Cu  Cu7  2  0.3506  0.6495  0.8325  1
  Cu  Cu8  1  0.0000  0.0000  0.0000  1
  Cu  Cu9  1  0.0000  0.0000  0.5000  1
  F  F10  2  0.0715  0.9329  0.0888  1
  F  F11  2  0.1312  0.9137  0.5797  1
  F  F12  2  0.1939  0.7508  0.2533  1
  F  F13  2  0.2076  0.7382  0.7544  1
  F  F14  2  0.3256  0.1611  0.3254  1
  F  F15  2  0.3333  0.1771  0.8104  1
  F  F16  2  0.4661  0.5864  0.4132  1
  F  F17  2  0.4871  0.5639  0.9120  1
  F  F18  1  0.0000  0.5000  0.5000  1
  F  F19  1  0.5000  0.0000  0.0000  1
]