data_[Ba12In4O4]
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 [C2/m]
_cell_length_a [13.0503]
_cell_length_b [5.9697]
_cell_length_c [9.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3InO]
_chemical_formula_sum '[Ba12 In4 O4]'
_cell_volume [688.3229]
_cell_formula_units_Z [4]
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  4  0.0931  0.0000  0.2044  1
  Ba  Ba1  4  0.1412  0.5000  0.9136  1
  Ba  Ba2  4  0.1592  0.0000  0.6538  1
  In  In3  4  0.0970  0.5000  0.4473  1
  O  O4  4  0.1367  0.0000  0.9359  1
]