data_[Tl6S2F2]
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 [P2_1/m]
_cell_length_a [6.8439]
_cell_length_b [4.2515]
_cell_length_c [10.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3SF]
_chemical_formula_sum '[Tl6 S2 F2]'
_cell_volume [290.2060]
_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  0.0319  0.7500  0.3483  1.0
  Tl  Tl1  2  0.2267  0.7500  0.9961  1.0
  Tl  Tl2  2  0.4838  0.7500  0.6552  1.0
  S  S3  2  0.3537  0.2500  0.8183  1.0
  F  F4  2  0.1406  0.2500  0.2374  1.0
]