data_[Ba12Cr6I6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7254]
_cell_length_b [5.7254]
_cell_length_c [40.5244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2CrIO6]
_chemical_formula_sum '[Ba12 Cr6 I6 O36]'
_cell_volume [1150.4149]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1009  1
  Ba  Ba1  6  0.0000  0.0000  0.3024  1
  Cr  Cr2  6  0.0000  0.0000  0.4006  1
  I  I3  3  -0.0000  -0.0000  0.5000  1
  I  I4  3  0.0000  0.0000  0.0000  1
  O  O5  18  0.0170  0.5085  0.6938  1
  O  O6  18  0.0217  0.5108  0.0840  1
]