data_[Al4Ni2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5029]
_cell_length_b [9.6547]
_cell_length_c [8.0575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2NiI8]
_chemical_formula_sum '[Al4 Ni2 I16]'
_cell_volume [1107.1840]
_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
[
  Al  Al0  4  0.2133  0.0000  0.3312  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.1048  0.1872  0.1540  1.0
  I  I3  4  0.1234  0.5000  0.7236  1.0
  I  I4  4  0.1990  0.0000  0.6363  1.0
]