data_[Zr2V4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  V  1.6300  1.3500  0.7775
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9981]
_cell_length_b [9.7043]
_cell_length_c [5.9663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(VCl4)2]
_chemical_formula_sum '[Zr2 V4 Cl16]'
_cell_volume [694.6512]
_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  0.0000  0.0000  0.0000  1
  V  V1  4  0.1810  0.0000  0.3445  1
  Cl  Cl2  8  0.0879  0.1950  0.2330  1
  Cl  Cl3  4  0.1444  0.5000  0.7561  1
  Cl  Cl4  4  0.1691  0.0000  0.7411  1
]