data_[Tl1Re1I1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Re  1.9000  1.3500  0.7125
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6188]
_cell_length_b [5.9578]
_cell_length_c [6.6906]
_cell_angle_alpha [70.7718]
_cell_angle_beta [83.0587]
_cell_angle_gamma [82.7348]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlReIO6]
_chemical_formula_sum '[Tl1 Re1 I1 O6]'
_cell_volume [209.0329]
_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  0.9977  0.9814  0.9862  1
  Re  Re1  1  0.3939  0.2583  0.3360  1
  I  I2  1  0.5850  0.6333  0.6967  1
  O  O3  1  0.2413  0.3150  0.1084  1
  O  O4  1  0.2602  0.0373  0.5514  1
  O  O5  1  0.3877  0.5232  0.3995  1
  O  O6  1  0.6476  0.7420  0.9106  1
  O  O7  1  0.6903  0.1438  0.2887  1
  O  O8  1  0.7962  0.3655  0.7224  1
]