data_[Ba8Cu4I4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0742]
_cell_length_b [4.3903]
_cell_length_c [14.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2CuIO2]
_chemical_formula_sum '[Ba8 Cu4 I4 O8]'
_cell_volume [681.6149]
_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  2  0.0895  0.2500  0.3215  1
  Ba  Ba1  2  0.1718  0.2500  0.8549  1
  Ba  Ba2  2  0.2982  0.7500  0.1052  1
  Ba  Ba3  2  0.4180  0.7500  0.5962  1
  Cu  Cu4  2  0.0652  0.2500  0.0909  1
  Cu  Cu5  2  0.3314  0.7500  0.3459  1
  I  I6  2  0.1518  0.2500  0.5854  1
  I  I7  2  0.4375  0.7500  0.8564  1
  O  O8  2  0.0575  0.7500  0.8256  1
  O  O9  2  0.1973  0.7500  0.2710  1
  O  O10  2  0.2098  0.2500  0.0334  1
  O  O11  2  0.4662  0.7500  0.4184  1
]