data_NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.04
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCl
_chemical_formula_sum   'Nb2 Cl2'
_cell_volume   74.87
_cell_formula_units_Z   2
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  Nb2  1  0.81  0.52  0.56  1.0
  Nb  Nb3  1  0.43  0.52  0.07  1.0
  Cl  Cl0  1  0.81  0.0  0.5  1.0
  Cl  Cl1  1  0.43  0.0  0.13  1.0

data_NbCl
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.23
_cell_length_b   3.04
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NbCl
_chemical_formula_sum   'Nb2 Cl2'
_cell_volume   74.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.52  0.75  1.0
  Cl  Cl1  2  0.31  0.0  0.82  1.0

Nb Nb Cl Cl