data_[Zr8S8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0389]
_cell_length_b [15.6977]
_cell_length_c [14.2333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrSI3]
_chemical_formula_sum '[Zr8 S8 I24]'
_cell_volume [1776.3208]
_cell_formula_units_Z [8]
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  0.0846  0.0605  0.6457  1
  S  S1  8  0.1144  0.1678  0.7939  1
  I  I2  8  0.1432  0.0954  0.0337  1
  I  I3  8  0.1501  0.3546  0.4107  1
  I  I4  8  0.2327  0.0461  0.3025  1
]