data_[Ba2Ir2Se4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8201]
_cell_length_b [6.6757]
_cell_length_c [7.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaIr(SeO4)2]
_chemical_formula_sum '[Ba2 Ir2 Se4 O16]'
_cell_volume [394.7911]
_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  0.0000  0.0000  0.5000  1
  Ir  Ir1  2  0.0000  0.0000  0.0000  1
  Se  Se2  4  0.0839  0.5000  0.8103  1
  O  O3  8  0.0287  0.1959  0.8136  1
  O  O4  4  0.1741  0.5000  0.6111  1
  O  O5  4  0.2442  0.5000  0.9752  1
]