data_[Ba2Nb1B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1130]
_cell_length_b [5.2492]
_cell_length_c [6.8588]
_cell_angle_alpha [91.1255]
_cell_angle_beta [111.2129]
_cell_angle_gamma [116.0208]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Nb(BO3)2]
_chemical_formula_sum '[Ba2 Nb1 B2 O6]'
_cell_volume [150.6771]
_cell_formula_units_Z [1]
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  1  0.4815  0.2693  0.6977  1
  Ba  Ba1  1  0.5411  0.7367  0.3236  1
  Nb  Nb2  1  0.9682  0.0087  0.0147  1
  B  B3  1  0.2082  0.6509  0.7914  1
  B  B4  1  0.7792  0.3158  0.1685  1
  O  O5  1  0.0209  0.7882  0.7508  1
  O  O6  1  0.0257  0.2527  0.3032  1
  O  O7  1  0.1172  0.3871  0.8570  1
  O  O8  1  0.4790  0.7654  0.7452  1
  O  O9  1  0.4893  0.2039  0.2105  1
  O  O10  1  0.8898  0.6212  0.1373  1
]