data_[Nb1H1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5228]
_cell_length_b [6.7068]
_cell_length_c [6.9809]
_cell_angle_alpha [62.9789]
_cell_angle_beta [65.3448]
_cell_angle_gamma [72.1624]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbHCl6]
_chemical_formula_sum '[Nb1 H1 Cl6]'
_cell_volume [244.6694]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1
  H  H1  1  0.5000  0.0000  0.0000  1
  Cl  Cl2  2  0.1981  0.2625  0.6589  1
  Cl  Cl3  2  0.2431  0.7064  0.8876  1
  Cl  Cl4  2  0.2616  0.9843  0.1897  1
]