data_[Tl6S2I6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0724]
_cell_length_b [9.1851]
_cell_length_c [19.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3SI3]
_chemical_formula_sum '[Tl6 S2 I6]'
_cell_volume [1603.5297]
_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  4  0.4331  0.2964  0.5709  1
  Tl  Tl1  2  0.1176  0.5000  0.4897  1
  S  S2  2  0.3789  0.5000  0.4173  1
  I  I3  4  0.3645  0.2065  0.4103  1
  I  I4  2  0.2450  0.0000  0.6308  1
]