data_[Tl2In2S4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5444]
_cell_length_b [5.3678]
_cell_length_c [8.5301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn(SO4)2]
_chemical_formula_sum '[Tl2 In2 S4 O16]'
_cell_volume [389.7560]
_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  2  0.0000  0.0000  0.5000  1.0
  In  In1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1282  0.5000  0.8010  1.0
  O  O3  8  0.0258  0.2733  0.8155  1.0
  O  O4  4  0.1895  0.5000  0.6468  1.0
  O  O5  4  0.2498  0.0000  0.0630  1.0
]