data_[Tl12Ir4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6544]
_cell_length_b [13.3243]
_cell_length_c [5.0823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3IrF6]
_chemical_formula_sum '[Tl12 Ir4 F24]'
_cell_volume [721.4978]
_cell_formula_units_Z [4]
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  8  0.1628  0.1138  0.5569  1
  Tl  Tl1  4  0.0000  0.4116  0.2979  1
  Ir  Ir2  4  0.0000  0.1866  0.8902  1
  F  F3  8  0.1312  0.2437  0.1508  1
  F  F4  8  0.2265  0.4601  0.7664  1
  F  F5  4  0.0000  0.0605  0.1214  1
  F  F6  4  0.0000  0.3241  0.7276  1
]