data_Nb(SCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   11.18
_cell_length_c   28.41
_cell_angle_alpha   90.0
_cell_angle_beta   110.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(SCl)2
_chemical_formula_sum   'Nb4 S8 Cl8'
_cell_volume   1875.9
_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  1  0.5  0.63  0.13  1.0
  Nb  Nb1  1  0.5  0.37  0.13  1.0
  Nb  Nb2  1  0.0  0.13  0.13  1.0
  Nb  Nb3  1  0.0  0.87  0.13  1.0
  S  S4  1  0.85  0.0  0.05  1.0
  S  S5  1  0.35  0.5  0.05  1.0
  S  S6  1  0.66  0.0  0.1  1.0
  S  S7  1  0.16  0.5  0.1  1.0
  S  S8  1  0.84  0.5  0.16  1.0
  S  S9  1  0.34  0.0  0.16  1.0
  S  S10  1  0.65  0.5  0.21  1.0
  S  S11  1  0.15  0.0  0.21  1.0
  Cl  Cl12  1  0.73  0.29  0.08  1.0
  Cl  Cl13  1  0.73  0.71  0.08  1.0
  Cl  Cl14  1  0.23  0.21  0.08  1.0
  Cl  Cl15  1  0.23  0.79  0.08  1.0
  Cl  Cl16  1  0.77  0.79  0.18  1.0
  Cl  Cl17  1  0.77  0.21  0.18  1.0
  Cl  Cl18  1  0.27  0.29  0.18  1.0
  Cl  Cl19  1  0.27  0.71  0.18  1.0

Cl Cl Cl Cl Nb Nb S S S S 0 1 - o o 0 1 o o o 0 6 - + o 0 5 - o o 0 4 o o o 0 3 o o o 0 8 o + o 1 6 o o o 1 4 o o o 1 8 + o o 1 5 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 3 + o o 2 7 o + o 2 9 o o o 2 5 o o o 3 7 o o o 3 5 - o o 3 4 o o o 3 9 o - o 4 7 o o o 4 6 o o o 4 8 + o o 4 9 o - o 4 5 o - o 5 7 o + o 5 6 o + o 5 8 + + o 5 9 o o o 6 7 o o o 8 9 - - o 
data_Nb(SCl)2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.3
_cell_length_b   11.18
_cell_length_c   26.78
_cell_angle_alpha   90.0
_cell_angle_beta   95.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Nb(SCl)2
_chemical_formula_sum   'Nb4 S8 Cl8'
_cell_volume   1875.9
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.37  0.5  1.0
  S  S1  4  0.01  0.5  0.58  1.0
  S  S2  4  0.22  0.0  0.53  1.0
  Cl  Cl3  8  0.17  0.21  0.45  1.0
