data_[Ba6Sm2Ir4O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.9631]
_cell_length_b [6.9631]
_cell_length_c [15.3016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3SmIr2O9]
_chemical_formula_sum '[Ba6 Sm2 Ir4 O18]'
_cell_volume [642.5062]
_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  4  0.3333  0.6667  0.8824  1
  Ba  Ba1  2  0.0000  0.0000  0.2500  1
  Sm  Sm2  2  0.0000  0.0000  0.0000  1
  Ir  Ir3  4  0.3333  0.6667  0.1616  1
  O  O4  12  0.1368  0.8632  0.6061  1
  O  O5  6  0.0941  0.5470  0.2500  1
]