data_[Ti16Ir4O4]
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 [C2/c]
_cell_length_a [12.7138]
_cell_length_b [4.7152]
_cell_length_c [5.8461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4IrO]
_chemical_formula_sum '[Ti16 Ir4 O4]'
_cell_volume [340.2228]
_cell_formula_units_Z [4]
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  8  0.1001  0.4847  0.4383  1.0
  Ti  Ti1  8  0.1913  0.0390  0.1876  1.0
  Ir  Ir2  4  0.0000  0.0438  0.7500  1.0
  O  O3  4  0.2500  0.2500  0.5000  1.0
]