data_[Tl2S1I1O6]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0644]
_cell_length_b [6.5040]
_cell_length_c [6.5444]
_cell_angle_alpha [64.9694]
_cell_angle_beta [68.6459]
_cell_angle_gamma [63.2393]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2SIO6]
_chemical_formula_sum '[Tl2 S1 I1 O6]'
_cell_volume [203.9717]
_cell_formula_units_Z [1]
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  0.2369  0.2828  0.3496  1.0
  Tl  Tl1  1  0.8146  0.6543  0.8671  1.0
  S  S2  1  0.4787  0.5277  0.5970  1.0
  I  I3  1  0.1335  0.9818  0.9846  1.0
  O  O4  1  0.3178  0.3716  0.7448  1.0
  O  O5  1  0.3629  0.7557  0.6651  1.0
  O  O6  1  0.4793  0.5927  0.3506  1.0
  O  O7  1  0.7393  0.3940  0.6427  1.0
  O  O8  1  0.9524  0.1897  0.1597  1.0
  O  O9  1  0.9847  0.7497  0.1388  1.0
]