data_[Ba9Y12O27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1606]
_cell_length_b [6.1606]
_cell_length_c [25.6862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Y4O9]
_chemical_formula_sum '[Ba9 Y12 O27]'
_cell_volume [844.2635]
_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  3  0.0000  0.0000  0.0017  1.0
  Ba  Ba1  3  0.0000  0.0000  0.4161  1.0
  Ba  Ba2  3  0.0000  0.0000  0.8352  1.0
  Y  Y3  3  0.0000  0.0000  0.1368  1.0
  Y  Y4  3  0.0000  0.0000  0.2622  1.0
  Y  Y5  3  0.0000  0.0000  0.5748  1.0
  Y  Y6  3  0.0000  0.0000  0.7005  1.0
  O  O7  9  0.0151  0.4420  0.8629  1.0
  O  O8  9  0.1022  0.7683  0.7519  1.0
  O  O9  9  0.1119  0.3469  0.3085  1.0
]