data_[Tl96S40F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.2206]
_cell_length_b [17.2206]
_cell_length_c [17.2206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tl12S5F3]
_chemical_formula_sum '[Tl96 S40 F24]'
_cell_volume [5106.7551]
_cell_formula_units_Z [8]
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  96  0.0204  0.5810  0.3472  1
  S  S1  24  0.0000  0.2500  0.3750  1
  S  S2  16  0.0000  0.0000  0.0000  1
  F  F3  24  0.0000  0.2500  0.1250  1
]