data_[Ba2Ti4Ir2O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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/m]
_cell_length_a [8.1474]
_cell_length_b [6.2620]
_cell_length_c [7.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTi2IrO8]
_chemical_formula_sum '[Ba2 Ti4 Ir2 O16]'
_cell_volume [352.4666]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1
  Ti  Ti1  4  0.0434  0.5000  0.7177  1
  Ir  Ir2  2  0.0000  0.0000  0.0000  1
  O  O3  8  0.0060  0.2339  0.8099  1
  O  O4  4  0.1535  0.5000  0.5127  1
  O  O5  4  0.2312  0.0000  0.0826  1
]