data_[Zr2Cl6]
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 [P2_1/m]
_cell_length_a [3.2339]
_cell_length_b [11.5401]
_cell_length_c [6.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrCl3]
_chemical_formula_sum '[Zr2 Cl6]'
_cell_volume [249.0683]
_cell_formula_units_Z [2]
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  2  0.2123  0.2500  0.4170  1.0
  Cl  Cl1  4  0.3613  0.6032  0.7349  1.0
  Cl  Cl2  2  0.1435  0.7500  0.2855  1.0
]