data_[Cs8Cu4I12]
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 [C2/c]
_cell_length_a [12.8845]
_cell_length_b [9.3245]
_cell_length_c [10.7108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2CuI3]
_chemical_formula_sum '[Cs8 Cu4 I12]'
_cell_volume [1160.6705]
_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  8  0.1540  0.2916  0.1546  1.0
  Cu  Cu1  4  0.0000  0.0934  0.7500  1.0
  I  I2  8  0.1510  0.0521  0.4466  1.0
  I  I3  4  0.0000  0.3672  0.7500  1.0
]