data_[Ba6Hf6B12O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.1913]
_cell_length_b [5.1913]
_cell_length_c [34.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [BaHf(BO3)2]
_chemical_formula_sum '[Ba6 Hf6 B12 O36]'
_cell_volume [802.8446]
_cell_formula_units_Z [6]
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  0.0001  1.0
  Hf  Hf1  6  0.0000  0.0000  0.2491  1.0
  B  B2  6  0.0000  0.0000  0.1169  1.0
  B  B3  6  0.0000  0.0000  0.3804  1.0
  O  O4  18  0.0318  0.4672  0.5460  1.0
  O  O5  18  0.1216  0.3680  0.7844  1.0
]