data_[Zr4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8158]
_cell_length_b [9.1044]
_cell_length_c [7.2492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrI4]
_chemical_formula_sum '[Zr4 I16]'
_cell_volume [977.5158]
_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
[
  Zr  Zr0  4  0.0000  0.3496  0.2500  1.0
  I  I1  8  0.1088  0.3975  0.9284  1.0
  I  I2  8  0.1216  0.1541  0.3956  1.0
]