data_NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   4.69
_cell_length_c   4.84
_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   77.48
_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  0.71  0.0  0.27  1.0
  Nb  Nb3  1  0.0  0.34  0.58  1.0
  Cl  Cl0  1  0.0  0.0  0.24  1.0
  Cl  Cl1  1  0.71  0.34  0.61  1.0

data_NbCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.41
_cell_length_b   4.69
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbCl
_chemical_formula_sum   'Nb2 Cl2'
_cell_volume   77.48
_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  0.35  0.83  0.85  1.0
  Cl  Cl1  2  0.35  0.17  0.19  1.0

Nb Nb Cl Cl