data_[Rb8Ba4Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8444]
_cell_length_b [21.9952]
_cell_length_c [15.7206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2BaCuI5]
_chemical_formula_sum '[Rb8 Ba4 Cu4 I20]'
_cell_volume [1675.0861]
_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
[
  Rb  Rb0  4  0.0000  0.1129  0.3487  1.0
  Rb  Rb1  4  0.0000  0.1144  0.6907  1.0
  Ba  Ba2  4  0.0000  0.1873  0.0332  1.0
  Cu  Cu3  4  0.0000  0.4407  0.4110  1.0
  I  I4  4  0.0000  0.0336  0.9911  1.0
  I  I5  4  0.0000  0.3010  0.6904  1.0
  I  I6  4  0.0000  0.3200  0.3736  1.0
  I  I7  4  0.0000  0.3434  0.0187  1.0
  I  I8  4  0.0000  0.4998  0.7665  1.0
]