data_[Zr8Ti8I28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2379]
_cell_length_b [11.5464]
_cell_length_c [16.2996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Ti2I7]
_chemical_formula_sum '[Zr8 Ti8 I28]'
_cell_volume [1733.1381]
_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  8  0.1502  0.2388  0.7100  1
  Ti  Ti1  8  0.0404  0.0423  0.8242  1
  I  I2  8  0.1283  0.7385  0.3849  1
  I  I3  8  0.1599  0.4919  0.6699  1
  I  I4  8  0.2028  0.0704  0.5826  1
  I  I5  4  0.0000  0.1865  0.2500  1
]