data_[Tl1Ru1I1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.2948]
_cell_length_b [5.2948]
_cell_length_c [6.2539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [TlRuIO6]
_chemical_formula_sum '[Tl1 Ru1 I1 O6]'
_cell_volume [151.8388]
_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  0.3333  0.6667  0.0000  1.0
  Ru  Ru1  1  0.0000  0.0000  0.5000  1.0
  I  I2  1  0.6667  0.3333  0.5000  1.0
  O  O3  6  0.3353  0.0523  0.3229  1.0
]