data_[Zr4Cl16]
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 [Pca2_1]
_cell_length_a [6.2840]
_cell_length_b [7.4295]
_cell_length_c [12.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrCl4]
_chemical_formula_sum '[Zr4 Cl16]'
_cell_volume [565.4234]
_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  0.0774  0.3338  0.5000  1
  Cl  Cl1  4  0.0713  0.8642  0.8716  1
  Cl  Cl2  4  0.0940  0.3904  0.8871  1
  Cl  Cl3  4  0.2208  0.1312  0.6273  1
  Cl  Cl4  4  0.2484  0.6067  0.1148  1
]