data_[Tl96As24F40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.9010]
_cell_length_b [16.9010]
_cell_length_c [16.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tl12As3F5]
_chemical_formula_sum '[Tl96 As24 F40]'
_cell_volume [4827.6271]
_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  0.0249  0.0590  0.6509  1
  As  As1  24  0.0000  0.2500  0.1250  1
  F  F2  24  0.0000  0.2500  0.3750  1
  F  F3  16  0.0000  0.0000  0.0000  1
]