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 [P-1]
_cell_length_a [8.0315]
_cell_length_b [8.1847]
_cell_length_c [16.9413]
_cell_angle_alpha [90.2733]
_cell_angle_beta [95.2168]
_cell_angle_gamma [91.0760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrI4]
_chemical_formula_sum '[Zr4 I16]'
_cell_volume [1108.8140]
_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  2  0.1352  0.8764  0.1089  1.0
  Zr  Zr1  2  0.3845  0.1612  0.3067  1.0
  I  I2  2  0.0632  0.3982  0.8943  1.0
  I  I3  2  0.0703  0.9431  0.2716  1.0
  I  I4  2  0.1734  0.9171  0.9409  1.0
  I  I5  2  0.2198  0.3454  0.4067  1.0
  I  I6  2  0.3135  0.2108  0.1377  1.0
  I  I7  2  0.3314  0.6500  0.7003  1.0
  I  I8  2  0.4371  0.7270  0.1310  1.0
  I  I9  2  0.4722  0.1022  0.6193  1.0
]