data_[Rb2Hf2Cu4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8925]
_cell_length_b [8.0459]
_cell_length_c [10.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbHf(CuI4)2]
_chemical_formula_sum '[Rb2 Hf2 Cu4 I16]'
_cell_volume [1007.6968]
_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
[
  Rb  Rb0  2  0.0000  0.0000  0.5000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1348  0.5000  0.7827  1.0
  I  I3  8  0.0139  0.2484  0.1944  1.0
  I  I4  4  0.1898  0.5000  0.5602  1.0
  I  I5  4  0.2393  0.0000  0.0035  1.0
]