data_[Tl4In12S20]
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 [C2/m]
_cell_length_a [20.7936]
_cell_length_b [3.9099]
_cell_length_c [13.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn3S5]
_chemical_formula_sum '[Tl4 In12 S20]'
_cell_volume [904.3011]
_cell_formula_units_Z [4]
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  0.2357  0.0000  0.7944  1.0
  In  In1  4  0.0489  0.5000  0.8093  1.0
  In  In2  4  0.1621  0.5000  0.4037  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  In  In4  2  0.0000  0.0000  0.5000  1.0
  S  S5  4  0.0626  0.5000  0.1571  1.0
  S  S6  4  0.0724  0.0000  0.3897  1.0
  S  S7  4  0.0872  0.5000  0.6564  1.0
  S  S8  4  0.1145  0.0000  0.9531  1.0
  S  S9  4  0.2375  0.0000  0.3701  1.0
]