data_[Cs4Tl6In2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.6889]
_cell_length_b [5.2032]
_cell_length_c [10.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Tl3InI6]
_chemical_formula_sum '[Cs4 Tl6 In2 I12]'
_cell_volume [1202.0190]
_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
[
  Cs  Cs0  4  0.1648  0.0000  0.3271  1.0
  Tl  Tl1  4  0.1670  0.0000  0.8341  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  I  I4  4  0.0074  0.0000  0.7566  1.0
  I  I5  4  0.1603  0.5000  0.5946  1.0
  I  I6  4  0.1622  0.5000  0.0602  1.0
]