data_[Tl4S2F2]
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 [Pm]
_cell_length_a [6.2292]
_cell_length_b [4.0761]
_cell_length_c [9.1779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2SF]
_chemical_formula_sum '[Tl4 S2 F2]'
_cell_volume [232.5137]
_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  1  0.0779  0.0000  0.0062  1.0
  Tl  Tl1  1  0.1875  0.0000  0.4849  1.0
  Tl  Tl2  1  0.5931  0.5000  0.8037  1.0
  Tl  Tl3  1  0.6896  0.5000  0.2820  1.0
  S  S4  1  0.2120  0.5000  0.1537  1.0
  S  S5  1  0.9333  0.0000  0.7510  1.0
  F  F6  1  0.4316  0.5000  0.5410  1.0
  F  F7  1  0.7417  0.0000  0.1136  1.0
]