data_[Ba2Fe1B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3420]
_cell_length_b [5.5064]
_cell_length_c [6.4592]
_cell_angle_alpha [113.9151]
_cell_angle_beta [90.7107]
_cell_angle_gamma [118.5906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Fe(BO3)2]
_chemical_formula_sum '[Ba2 Fe1 B2 O6]'
_cell_volume [147.3767]
_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  2  0.2887  0.5752  0.8152  1.0
  Fe  Fe1  1  0.5000  0.0000  0.5000  1.0
  B  B2  2  0.0687  0.1352  0.2711  1.0
  O  O3  2  0.2185  0.9797  0.2585  1.0
  O  O4  2  0.2238  0.4467  0.3202  1.0
  O  O5  2  0.2370  0.0291  0.7614  1.0
]