data_[Tl8In4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.1870]
_cell_length_b [10.4291]
_cell_length_c [7.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl2InI3]
_chemical_formula_sum '[Tl8 In4 I12]'
_cell_volume [1332.0288]
_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  8  0.1664  0.3325  0.2500  1.0
  In  In1  4  0.0000  0.1674  0.7500  1.0
  I  I2  8  0.1657  0.3319  0.7500  1.0
  I  I3  4  0.0000  0.1639  0.2500  1.0
]