data_[Tl12Fe4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.4761]
_cell_length_b [11.1325]
_cell_length_c [6.2229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3FeF6]
_chemical_formula_sum '[Tl12 Fe4 F24]'
_cell_volume [864.3043]
_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  0.2330  0.3745  0.9987  1.0
  Tl  Tl1  4  0.0000  0.3724  0.5100  1.0
  Fe  Fe2  4  0.0000  0.0937  0.0544  1.0
  F  F3  8  0.1245  0.4985  0.2549  1.0
  F  F4  8  0.1511  0.0833  0.0507  1.0
  F  F5  4  0.0000  0.0497  0.3621  1.0
  F  F6  4  0.0000  0.2544  0.9794  1.0
]