data_[Ni4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [6.8052]
_cell_length_b [11.8408]
_cell_length_c [7.2358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiI3]
_chemical_formula_sum '[Ni4 I12]'
_cell_volume [560.7279]
_cell_formula_units_Z [4]
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
[
  Ni  Ni0  4  0.0000  0.1663  0.0000  1.0
  I  I1  8  0.2485  0.3176  0.2190  1.0
  I  I2  4  0.1987  0.0000  0.2225  1.0
]