data_[Tl1In5S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1181]
_cell_length_b [9.3867]
_cell_length_c [9.6881]
_cell_angle_alpha [104.7970]
_cell_angle_beta [101.5532]
_cell_angle_gamma [90.0212]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlIn5S8]
_chemical_formula_sum '[Tl1 In5 S8]'
_cell_volume [354.2209]
_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  0.5349  0.4809  0.0655  1.0
  In  In1  1  0.2853  0.6623  0.5759  1.0
  In  In2  1  0.3715  0.0828  0.7058  1.0
  In  In3  1  0.6317  0.9137  0.2898  1.0
  In  In4  1  0.7205  0.3330  0.4312  1.0
  In  In5  1  0.9995  0.9998  0.9984  1.0
  S  S6  1  0.0607  0.7941  0.1338  1.0
  S  S7  1  0.1675  0.4694  0.3289  1.0
  S  S8  1  0.2421  0.1575  0.4787  1.0
  S  S9  1  0.4114  0.8739  0.8254  1.0
  S  S10  1  0.5882  0.1268  0.1746  1.0
  S  S11  1  0.7482  0.8488  0.5210  1.0
  S  S12  1  0.8288  0.5321  0.6662  1.0
  S  S13  1  0.9397  0.2047  0.8647  1.0
]