data_[Tl8B3S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6963]
_cell_length_b [8.9379]
_cell_length_c [9.3035]
_cell_angle_alpha [80.3553]
_cell_angle_beta [81.6969]
_cell_angle_gamma [76.6102]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl8B3S8]
_chemical_formula_sum '[Tl8 B3 S8]'
_cell_volume [530.7782]
_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  2  0.1087  0.2941  0.9965  1
  Tl  Tl1  2  0.2443  0.8288  0.5893  1
  Tl  Tl2  2  0.2581  0.5032  0.3491  1
  Tl  Tl3  2  0.3775  0.9211  0.1987  1
  B  B4  2  0.1863  0.2106  0.6338  1
  B  B5  1  0.5000  0.5000  0.0000  1
  S  S6  2  0.1031  0.0719  0.7850  1
  S  S7  2  0.2233  0.1717  0.4438  1
  S  S8  2  0.2356  0.3909  0.6767  1
  S  S9  2  0.4041  0.6894  0.9459  1
]