data_[Cs4Cu8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.4975]
_cell_length_b [13.8334]
_cell_length_c [6.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCu2I3]
_chemical_formula_sum '[Cs4 Cu8 I12]'
_cell_volume [883.4363]
_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
[
  Cs  Cs0  4  0.0000  0.3278  0.7500  1.0
  Cu  Cu1  8  0.1375  0.0000  0.0000  1.0
  I  I2  8  0.2236  0.3845  0.2500  1.0
  I  I3  4  0.0000  0.1205  0.2500  1.0
]