data_[Fe4As2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3093]
_cell_length_b [9.4314]
_cell_length_c [7.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2AsI8]
_chemical_formula_sum '[Fe4 As2 I16]'
_cell_volume [1013.8879]
_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
[
  Fe  Fe0  4  0.1672  0.0000  0.4175  1
  As  As1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.0809  0.2082  0.2499  1
  I  I3  4  0.1621  0.0000  0.7838  1
  I  I4  4  0.1744  0.5000  0.6627  1
]