data_[Ba12Tl2Sb4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.4954]
_cell_length_b [5.0296]
_cell_length_c [10.4430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TlSb2I3]
_chemical_formula_sum '[Ba12 Tl2 Sb4 I6]'
_cell_volume [1142.3584]
_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
[
  Ba  Ba0  4  0.0063  0.0000  0.2419  1.0
  Ba  Ba1  4  0.1613  0.5000  0.1032  1.0
  Ba  Ba2  4  0.1753  0.5000  0.5637  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1654  0.0000  0.3327  1.0
  I  I5  4  0.1686  0.0000  0.8316  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]