data_[Ba12Er6I6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  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 [6.1828]
_cell_length_b [6.1828]
_cell_length_c [31.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2ErIO6]
_chemical_formula_sum '[Ba12 Er6 I6 O36]'
_cell_volume [1027.7777]
_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  0.1313  1
  Ba  Ba1  6  0.0000  0.0000  0.2755  1
  Er  Er2  6  0.0000  0.0000  0.4043  1
  I  I3  3  -0.0000  -0.0000  0.5000  1
  I  I4  3  0.0000  0.0000  0.0000  1
  O  O5  18  0.0179  0.5089  0.1248  1
  O  O6  18  0.0205  0.5103  0.7073  1
]