data_[Rb4Fe4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7743]
_cell_length_b [8.1840]
_cell_length_c [14.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbFeI3]
_chemical_formula_sum '[Rb4 Fe4 I12]'
_cell_volume [784.5882]
_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
[
  Rb  Rb0  4  0.2373  0.2500  0.4140  1.0
  Fe  Fe1  4  0.0501  0.2500  0.7498  1.0
  I  I2  8  0.1974  0.5077  0.1696  1.0
  I  I3  4  0.1971  0.7500  0.4113  1.0
]