data_[Nb4Cl24]
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 [Pnma]
_cell_length_a [10.5052]
_cell_length_b [11.7043]
_cell_length_c [8.5879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbCl6]
_chemical_formula_sum '[Nb4 Cl24]'
_cell_volume [1055.9403]
_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  0.1332  0.2500  0.4497  1
  Cl  Cl1  8  0.0147  0.1110  0.2953  1
  Cl  Cl2  8  0.2391  0.6045  0.0425  1
  Cl  Cl3  4  0.0170  0.7500  0.3569  1
  Cl  Cl4  4  0.2413  0.7500  0.7003  1
]