data_[Nb4Cl8]
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 [P1]
_cell_length_a [6.1360]
_cell_length_b [7.2368]
_cell_length_c [19.6332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [93.3955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbCl2]
_chemical_formula_sum '[Nb4 Cl8]'
_cell_volume [870.2850]
_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  1  0.0171  0.8464  0.5308  1
  Nb  Nb1  1  0.2898  0.1941  0.4930  1
  Nb  Nb2  1  0.4555  0.8934  0.5392  1
  Nb  Nb3  1  0.7907  0.0662  0.4511  1
  Cl  Cl4  1  0.0742  0.2646  0.3865  1
  Cl  Cl5  1  0.2525  0.5627  0.5404  1
  Cl  Cl6  1  0.4276  0.9404  0.4103  1
  Cl  Cl7  1  0.4568  0.1675  0.6117  1
  Cl  Cl8  1  0.6037  0.3700  0.4394  1
  Cl  Cl9  1  0.7526  0.7506  0.6225  1
  Cl  Cl10  1  0.9295  0.7699  0.4132  1
  Cl  Cl11  1  0.9500  0.1742  0.5619  1
]