data_[Ba9Mo9O27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8331]
_cell_length_b [5.8331]
_cell_length_c [21.6191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaMoO3]
_chemical_formula_sum '[Ba9 Mo9 O27]'
_cell_volume [637.0465]
_cell_formula_units_Z [9]
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  0.2125  1
  Ba  Ba1  3  0.0000  0.0000  0.0000  1
  Mo  Mo2  6  0.0000  0.0000  0.3805  1
  Mo  Mo3  3  -0.0000  -0.0000  0.5000  1
  O  O4  18  0.0136  0.5068  0.2244  1
  O  O5  9  0.0000  0.5000  0.0000  1
]