data_[Ni2I4]
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 [9.1596]
_cell_length_b [3.6835]
_cell_length_c [7.6092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiI2]
_chemical_formula_sum '[Ni2 I4]'
_cell_volume [225.3519]
_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
[
  Ni  Ni0  2  0.0000  0.0000  0.0000  1.0
  I  I1  4  0.0508  0.5000  0.2450  1.0
]