data_Nb(SeCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.58
_cell_length_c   27.41
_cell_angle_alpha   83.66
_cell_angle_beta   84.32
_cell_angle_gamma   61.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(SeCl)2
_chemical_formula_sum   'Nb2 Se4 Cl4'
_cell_volume   997.15
_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  Nb0  1  0.34  0.19  0.17  1.0
  Nb  Nb1  1  0.08  0.71  0.17  1.0
  Se  Se2  1  0.91  0.46  0.13  1.0
  Se  Se3  1  0.51  0.44  0.2  1.0
  Se  Se4  1  0.2  0.43  0.25  1.0
  Se  Se5  1  0.23  0.48  0.09  1.0
  Cl  Cl6  1  0.1  0.01  0.22  1.0
  Cl  Cl7  1  0.68  0.86  0.22  1.0
  Cl  Cl8  1  0.33  0.89  0.12  1.0
  Cl  Cl9  1  0.75  0.05  0.12  1.0

Nb Nb Se Se Se Se Cl Cl Cl Cl 0 8 o - o 0 6 o o o 0 2 - o o 0 4 o o o 0 1 o o o 0 9 o o o 0 7 o - o 0 5 o o o 0 3 o o o 1 2 - o o 1 4 o o o 1 9 - + o 1 7 - o o 1 5 o o o 1 3 o o o 1 8 o o o 1 6 o + o 2 5 + o o 3 4 o o o 4 6 o o o 4 7 - o o 5 8 o o o 5 9 o o o 6 7 - - o 6 7 o - o 6 8 o - o 7 9 o + o 8 9 - + o 8 9 o + o 
data_Nb(SeCl)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.37
_cell_length_b   6.58
_cell_length_c   27.41
_cell_angle_alpha   83.66
_cell_angle_beta   84.32
_cell_angle_gamma   61.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb(SeCl)2
_chemical_formula_sum   'Nb2 Se4 Cl4'
_cell_volume   997.15
_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  0.13  0.74  1.0  1.0
  Se  Se1  2  0.02  0.03  0.92  1.0
  Se  Se2  2  0.3  0.99  0.04  1.0
  Cl  Cl3  2  0.11  0.44  0.95  1.0
  Cl  Cl4  2  0.47  0.4  0.05  1.0
