data_[Ti2Fe4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1185]
_cell_length_b [11.0901]
_cell_length_c [6.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(FeI4)2]
_chemical_formula_sum '[Ti2 Fe4 I16]'
_cell_volume [974.9146]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  4  0.1807  0.0000  0.6508  1.0
  I  I2  8  0.0866  0.1871  0.7778  1.0
  I  I3  4  0.1324  0.5000  0.2567  1.0
  I  I4  4  0.1771  0.0000  0.2578  1.0
]