data_[Ba6Ca3Ir9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3302]
_cell_length_b [7.3302]
_cell_length_c [16.6678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Ca(IrO4)3]
_chemical_formula_sum '[Ba6 Ca3 Ir9 O36]'
_cell_volume [775.6077]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3898  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Ir  Ir2  9  0.0000  0.5000  0.5000  1
  O  O3  18  0.0242  0.5121  0.3881  1
  O  O4  18  0.0510  0.5255  0.8245  1
]