data_[Tl3S3I3]
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 [Pm]
_cell_length_a [5.1643]
_cell_length_b [19.7627]
_cell_length_c [10.9512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlSI]
_chemical_formula_sum '[Tl3 S3 I3]'
_cell_volume [1116.2846]
_cell_formula_units_Z [3]
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  0.6991  0.3871  0.3343  1
  Tl  Tl1  1  0.1726  0.5000  0.0022  1
  S  S2  2  0.7664  0.4473  0.7695  1
  S  S3  1  0.9003  0.5000  0.6179  1
  I  I4  2  0.6680  0.3795  0.0513  1
  I  I5  1  0.2018  0.5000  0.3318  1
]