data_[Tl6Ag3Pb3I18]
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
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3715]
_cell_length_b [8.3715]
_cell_length_c [21.3292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2AgPbI6]
_chemical_formula_sum '[Tl6 Ag3 Pb3 I18]'
_cell_volume [1294.5273]
_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  0.0287  1.0
  Tl  Tl1  3  0.0000  0.0000  0.5282  1.0
  Ag  Ag2  3  0.0000  0.0000  0.3234  1.0
  Pb  Pb3  3  0.0000  0.0000  0.8236  1.0
  I  I4  9  0.0124  0.5921  0.0734  1.0
  I  I5  9  0.0785  0.3384  0.9133  1.0
]