data_[Tl2Cu1I1F6]
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
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0110]
_cell_length_b [6.0805]
_cell_length_c [6.6335]
_cell_angle_alpha [112.8624]
_cell_angle_beta [94.7963]
_cell_angle_gamma [113.9129]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CuIF6]
_chemical_formula_sum '[Tl2 Cu1 I1 F6]'
_cell_volume [195.6852]
_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
[
  Tl  Tl0  2  0.2437  0.4980  0.7566  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  I  I2  1  0.5000  0.0000  0.5000  1.0
  F  F3  2  0.0951  0.9231  0.7353  1.0
  F  F4  2  0.2188  0.3632  0.1059  1.0
  F  F5  2  0.3485  0.9414  0.1755  1.0
]