data_[Tl4In2Sn2I12]
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
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1267]
_cell_length_b [8.8264]
_cell_length_c [14.4586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2InSnI6]
_chemical_formula_sum '[Tl4 In2 Sn2 I12]'
_cell_volume [857.3723]
_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  4  0.2102  0.0950  0.2509  1.0
  In  In1  2  0.0000  0.0000  0.5000  1.0
  Sn  Sn2  2  0.5000  0.0000  0.0000  1.0
  I  I3  4  0.1243  0.1930  0.9410  1.0
  I  I4  4  0.2578  0.6924  0.9436  1.0
  I  I5  4  0.3719  0.0312  0.7495  1.0
]