data_[Ba2In2O5]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1760]
_cell_length_b [8.7276]
_cell_length_c [4.3176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba2In2O5]
_chemical_formula_sum '[Ba2 In2 O5]'
_cell_volume [157.3627]
_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  0.0000  0.2814  0.9940  1.0
  In  In1  1  0.5000  0.0000  0.5607  1.0
  In  In2  1  0.5000  0.5000  0.4841  1.0
  O  O3  2  0.5000  0.2274  0.4348  1.0
  O  O4  1  0.0000  0.0000  0.7523  1.0
  O  O5  1  0.0000  0.5000  0.5038  1.0
  O  O6  1  0.5000  0.5000  0.9857  1.0
]