data_[Tl2S12F4]
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/m]
_cell_length_a [9.8725]
_cell_length_b [11.1774]
_cell_length_c [3.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(S3F)2]
_chemical_formula_sum '[Tl2 S12 F4]'
_cell_volume [436.2294]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  S  S1  8  0.0954  0.3532  0.9061  1
  S  S2  4  0.1869  0.5000  0.1512  1
  F  F3  4  0.0000  0.1215  0.5000  1
]