data_[Nb6N6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9549]
_cell_length_b [9.5889]
_cell_length_c [18.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbNCl]
_chemical_formula_sum '[Nb6 N6 Cl6]'
_cell_volume [1053.7686]
_cell_formula_units_Z [6]
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  0.1851  0.3530  0.5126  1
  Nb  Nb1  2  0.2725  0.0000  0.4983  1
  N  N2  4  0.3848  0.1695  0.5509  1
  N  N3  2  0.0450  0.5000  0.4413  1
  Cl  Cl4  4  0.0380  0.1683  0.4154  1
  Cl  Cl5  2  0.3991  0.5000  0.6026  1
]