data_[Tl3Ag6As3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.7408]
_cell_length_b [7.7408]
_cell_length_c [23.3837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlAg2AsI6]
_chemical_formula_sum '[Tl3 Ag6 As3 I18]'
_cell_volume [1213.4416]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8149  1.0
  Ag  Ag1  3  0.0000  0.0000  0.5883  1.0
  Ag  Ag2  3  0.0000  0.0000  0.9816  1.0
  As  As3  3  0.0000  0.0000  0.3356  1.0
  I  I4  9  0.0307  0.3500  0.9165  1.0
  I  I5  9  0.0526  0.7066  0.0643  1.0
]