data_[Ba1Ti1Ir1O6]
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 [P312]
_cell_length_a [5.2588]
_cell_length_b [5.2588]
_cell_length_c [5.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [BaTiIrO6]
_chemical_formula_sum '[Ba1 Ti1 Ir1 O6]'
_cell_volume [139.1470]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Ti  Ti1  1  0.3333  0.6667  0.5000  1.0
  Ir  Ir2  1  0.6667  0.3333  0.5000  1.0
  O  O3  6  0.3870  0.0040  0.6890  1.0
]