data_[Nb4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [8.1632]
_cell_length_b [8.1632]
_cell_length_c [8.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbCl4]
_chemical_formula_sum '[Nb4 Cl16]'
_cell_volume [544.2790]
_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
[
  Nb  Nb0  4  0.0000  0.0000  0.4396  1.0
  Cl  Cl1  8  0.0000  0.1940  0.6973  1.0
  Cl  Cl2  8  0.0000  0.2226  0.2704  1.0
]