data_[Cs2Ba2Cu2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2_1/m]
_cell_length_a [7.6171]
_cell_length_b [8.2526]
_cell_length_c [10.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsBaCuI4]
_chemical_formula_sum '[Cs2 Ba2 Cu2 I8]'
_cell_volume [631.0572]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  2  0.2528  0.2500  0.0613  1.0
  Ba  Ba1  2  0.2319  0.2500  0.5556  1.0
  Cu  Cu2  2  0.2076  0.7500  0.3167  1.0
  I  I3  4  0.0200  0.5061  0.7273  1.0
  I  I4  2  0.3870  0.7500  0.1456  1.0
  I  I5  2  0.4104  0.7500  0.5733  1.0
]