data_[La6Fe2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6108]
_cell_length_b [4.0420]
_cell_length_c [9.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3FeI]
_chemical_formula_sum '[La6 Fe2 I2]'
_cell_volume [311.4101]
_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
[
  La  La0  2  0.0646  0.2500  0.2532  1
  La  La1  2  0.2974  0.2500  0.9304  1
  La  La2  2  0.3084  0.7500  0.5847  1
  Fe  Fe3  2  0.0470  0.2500  0.5669  1
  I  I4  2  0.3883  0.7500  0.2315  1
]