data_[Zr4I12]
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/m]
_cell_length_a [7.3115]
_cell_length_b [12.1351]
_cell_length_c [8.0364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrI3]
_chemical_formula_sum '[Zr4 I12]'
_cell_volume [685.3653]
_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  0.1374  0.0000  1.0
  I  I1  8  0.2413  0.3260  0.2108  1.0
  I  I2  4  0.2353  0.0000  0.2604  1.0
]