data_[Zr4Cl8]
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 [C2/m]
_cell_length_a [12.7460]
_cell_length_b [3.2756]
_cell_length_c [7.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrCl2]
_chemical_formula_sum '[Zr4 Cl8]'
_cell_volume [304.9037]
_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  0.1526  0.0000  0.0085  1
  Cl  Cl1  4  0.0033  0.5000  0.2080  1
  Cl  Cl2  4  0.2215  0.0000  0.7361  1
]