data_[Tl8I2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.2048]
_cell_length_b [8.4740]
_cell_length_c [14.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl4IF3]
_chemical_formula_sum '[Tl8 I2 F6]'
_cell_volume [521.3608]
_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  2  0.0000  0.3489  0.0294  1
  Tl  Tl1  2  0.0000  0.7795  0.7360  1
  Tl  Tl2  2  0.0000  0.8213  0.2977  1
  Tl  Tl3  2  0.0000  0.9341  0.0089  1
  I  I4  2  0.0000  0.3809  0.4268  1
  F  F5  2  0.0000  0.0182  0.8361  1
  F  F6  2  0.0000  0.0672  0.1837  1
  F  F7  2  0.0000  0.8356  0.4803  1
]