data_[Ba2Se2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7615]
_cell_length_b [5.7706]
_cell_length_c [7.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSeO3]
_chemical_formula_sum '[Ba2 Se2 O6]'
_cell_volume [184.6390]
_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  2  0.3459  0.2500  0.7053  1.0
  Se  Se1  2  0.0647  0.2500  0.1636  1.0
  O  O2  4  0.1729  0.0175  0.3245  1.0
  O  O3  2  0.3137  0.7500  0.8861  1.0
]