data_[Zr18Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1649]
_cell_length_b [13.1649]
_cell_length_c [9.1269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZrCl2]
_chemical_formula_sum '[Zr18 Cl36]'
_cell_volume [1369.8983]
_cell_formula_units_Z [18]
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  18  0.0417  0.1547  0.8572  1.0
  Cl  Cl1  18  0.0235  0.5838  0.6622  1.0
  Cl  Cl2  18  0.0478  0.1755  0.3185  1.0
]