data_[Tl16Ir16O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8253]
_cell_length_b [6.9855]
_cell_length_c [19.5857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TlIrO]
_chemical_formula_sum '[Tl16 Ir16 O16]'
_cell_volume [796.9902]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.4279  1
  Ir  Ir1  16  0.0000  0.0000  0.0841  1
  O  O2  16  0.0000  0.1700  0.0000  1
]