data_[Ba6Gd2B18O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Gd  1.2000  1.8000  1.0750
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2957]
_cell_length_b [7.2957]
_cell_length_c [17.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Gd(BO2)9]
_chemical_formula_sum '[Ba6 Gd2 B18 O36]'
_cell_volume [815.8862]
_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  0.3680  1
  Ba  Ba1  2  0.0000  0.0000  0.2500  1
  Gd  Gd2  2  0.0000  0.0000  0.0000  1
  B  B3  12  0.1652  0.7144  0.5822  1
  B  B4  6  0.1177  0.4955  0.7500  1
  O  O5  12  0.0045  0.7528  0.5819  1
  O  O6  12  0.1241  0.5035  0.5816  1
  O  O7  6  0.0797  0.6673  0.2500  1
  O  O8  6  0.1676  0.7088  0.7500  1
]