data_[Cs6Cu2I8]
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 [Pmn2_1]
_cell_length_a [11.3594]
_cell_length_b [9.8942]
_cell_length_c [8.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3CuI4]
_chemical_formula_sum '[Cs6 Cu2 I8]'
_cell_volume [1008.7382]
_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  4  0.2382  0.6716  0.0060  1
  Cs  Cs1  2  0.0000  0.8717  0.5138  1
  Cu  Cu2  2  0.0000  0.1823  0.0032  1
  I  I3  4  0.2001  0.2998  0.0934  1
  I  I4  2  0.0000  0.2045  0.7080  1
  I  I5  2  0.0000  0.9242  0.0914  1
]