data_[Tl6As2I4]
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 [Cm]
_cell_length_a [7.8955]
_cell_length_b [8.4416]
_cell_length_c [20.0416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3AsI2]
_chemical_formula_sum '[Tl6 As2 I4]'
_cell_volume [1335.7845]
_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  0.2580  0.2454  0.4265  1
  Tl  Tl1  2  0.2957  0.5000  0.6404  1
  As  As2  2  0.0052  0.0000  0.3889  1
  I  I3  4  0.0200  0.2725  0.5588  1
]