data_[Er21Fe3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5788]
_cell_length_b [15.5788]
_cell_length_c [10.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er7FeI12]
_chemical_formula_sum '[Er21 Fe3 I36]'
_cell_volume [2277.2122]
_cell_formula_units_Z [3]
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
[
  Er  Er0  18  0.0416  0.8884  0.8674  1.0
  Er  Er1  3  0.0000  0.0000  0.5000  1.0
  Fe  Fe2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0204  0.4338  0.6577  1.0
  I  I4  18  0.0492  0.8738  0.3364  1.0
]