data_Nb(SeBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.77
_cell_length_c   24.65
_cell_angle_alpha   97.98
_cell_angle_beta   84.34
_cell_angle_gamma   119.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(SeBr)2
_chemical_formula_sum   'Nb2 Se4 Br4'
_cell_volume   961.37
_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  Nb4  1  0.13  0.75  0.09  1.0
  Nb  Nb5  1  0.87  0.25  0.09  1.0
  Se  Se6  1  0.7  0.52  0.13  1.0
  Se  Se7  1  0.3  0.48  0.05  1.0
  Se  Se8  1  0.98  0.54  0.18  1.0
  Se  Se9  1  0.02  0.46  1.0  1.0
  Br  Br0  1  0.51  0.94  0.15  1.0
  Br  Br1  1  0.49  0.06  0.03  1.0
  Br  Br2  1  0.9  0.89  0.03  1.0
  Br  Br3  1  0.1  0.11  0.15  1.0

Nb Nb Se Se Se Se Br Br Br Br 0 4 - o o 0 2 - o o 0 1 - o o 0 8 - o o 0 9 o + o 0 3 o o o 0 5 o o - 0 7 o + o 0 6 o o o 1 7 o o o 1 6 o - o 1 4 o o o 1 2 o o o 1 8 o - o 1 9 + o o 1 3 + o o 1 5 + o - 2 4 o o o 2 6 o - o 2 6 o o o 2 7 o o o 2 8 o o o 2 9 + + o 2 9 o o o 3 5 o o - 3 6 o o o 3 7 o o o 3 7 o + o 3 8 o o o 3 8 - - o 3 9 o o o 4 6 + o o 4 9 + o o 5 7 - o + 5 8 - o + 6 9 o + o 6 9 + + o 6 7 o + o 7 8 - - o 7 8 o - o 8 9 + + o 
data_Nb(SeBr)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.7
_cell_length_b   6.77
_cell_length_c   24.64
_cell_angle_alpha   82.18
_cell_angle_beta   87.87
_cell_angle_gamma   60.38
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb(SeBr)2
_chemical_formula_sum   'Nb2 Se4 Br4'
_cell_volume   961.37
_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  0.25  0.5  1.0
  Se  Se1  2  0.02  0.45  0.59  1.0
  Se  Se2  2  0.3  0.48  0.54  1.0
  Br  Br3  2  0.1  0.95  0.44  1.0
  Br  Br4  2  0.49  0.88  0.56  1.0
