data_[Tl1Sb1I1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.4415]
_cell_length_b [5.4415]
_cell_length_c [6.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [TlSbIO6]
_chemical_formula_sum '[Tl1 Sb1 I1 O6]'
_cell_volume [162.5404]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.0000  1
  Sb  Sb1  1  0.0000  0.0000  0.5000  1
  I  I2  1  0.3333  0.6667  0.5000  1
  O  O3  6  0.0541  0.3330  0.6798  1
]