data_[Ba6In2B18O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  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 [7.1505]
_cell_length_b [7.1505]
_cell_length_c [16.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3In(BO2)9]
_chemical_formula_sum '[Ba6 In2 B18 O36]'
_cell_volume [720.7794]
_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  0.1263  1
  Ba  Ba1  2  0.0000  0.0000  0.2500  1
  In  In2  2  0.0000  0.0000  0.0000  1
  B  B3  12  0.1651  0.4454  0.5792  1
  B  B4  6  0.1140  0.6204  0.7500  1
  O  O5  12  0.0018  0.2424  0.5813  1
  O  O6  12  0.1198  0.6162  0.5779  1
  O  O7  6  0.0862  0.4155  0.2500  1
  O  O8  6  0.1655  0.4550  0.7500  1
]