data_[Tl4S16F4]
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 [C2/c]
_cell_length_a [5.0568]
_cell_length_b [31.8668]
_cell_length_c [4.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlS4F]
_chemical_formula_sum '[Tl4 S16 F4]'
_cell_volume [664.5169]
_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  4  0.0000  0.1266  0.2500  1
  S  S1  8  0.2000  0.4720  0.3312  1
  S  S2  8  0.2079  0.7235  0.8324  1
  F  F3  4  0.0000  0.3593  0.7500  1
]