data_[Ti12Ir4O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.9244]
_cell_length_b [12.9308]
_cell_length_c [7.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6Ir2O]
_chemical_formula_sum '[Ti12 Ir4 O2]'
_cell_volume [271.4684]
_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
[
  Ti  Ti0  4  0.0000  0.1159  0.8820  1
  Ti  Ti1  4  0.5000  0.2001  0.2387  1
  Ti  Ti2  2  0.0000  0.0000  0.2092  1
  Ti  Ti3  2  0.5000  0.0000  0.5415  1
  Ir  Ir4  4  0.0000  0.1671  0.5340  1
  O  O5  2  0.5000  0.0000  0.9398  1
]