data_[Tl8As2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.4413]
_cell_length_b [9.4413]
_cell_length_c [9.7616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl4AsI6]
_chemical_formula_sum '[Tl8 As2 I12]'
_cell_volume [870.1326]
_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  8  0.1552  0.6552  0.2500  1
  As  As1  2  0.0000  0.0000  0.5000  1
  I  I2  8  0.1314  0.3127  0.5000  1
  I  I3  4  0.0000  0.0000  0.2078  1
]