data_Nb(SeBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   11.77
_cell_length_c   27.26
_cell_angle_alpha   90.0
_cell_angle_beta   95.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(SeBr)2
_chemical_formula_sum   'Nb4 Se8 Br8'
_cell_volume   2138.82
_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  0.9  0.95  0.18  1.0
  Nb  Nb1  1  0.9  0.7  0.18  1.0
  Nb  Nb2  1  0.4  0.2  0.18  1.0
  Nb  Nb3  1  0.4  0.45  0.18  1.0
  Se  Se4  1  0.21  0.82  0.21  1.0
  Se  Se5  1  0.71  0.32  0.21  1.0
  Se  Se6  1  0.94  0.82  0.26  1.0
  Se  Se7  1  0.44  0.32  0.26  1.0
  Se  Se8  1  0.36  0.32  0.1  1.0
  Se  Se9  1  0.86  0.82  0.1  1.0
  Se  Se10  1  0.09  0.32  0.15  1.0
  Se  Se11  1  0.59  0.82  0.15  1.0
  Br  Br12  1  0.11  0.53  0.24  1.0
  Br  Br13  1  0.11  0.11  0.24  1.0
  Br  Br14  1  0.61  0.61  0.24  1.0
  Br  Br15  1  0.61  0.03  0.24  1.0
  Br  Br16  1  0.19  0.61  0.12  1.0
  Br  Br17  1  0.19  0.03  0.12  1.0
  Br  Br18  1  0.69  0.11  0.12  1.0
  Br  Br19  1  0.69  0.53  0.12  1.0

Br Br Br Br Nb Nb Se Se Se Se 0 9 o + o 0 6 o + o 0 6 o o o 0 5 o o o 0 1 + o o 0 1 o o o 0 4 o + o 0 7 - + o 0 2 o o o 1 4 o + o 1 9 o o o 1 6 o o o 1 6 - + o 1 3 - o o 1 5 - o o 1 7 - o o 2 9 o + o 2 9 o o o 2 3 o o o 2 3 - o o 2 8 o o o 2 5 o o o 2 4 o + o 2 6 o o o 3 8 o + o 3 4 + + o 3 9 + o o 3 9 o + o 3 6 o + o 3 5 o o o 4 9 o o o 4 8 - o o 4 7 - o o 4 6 - o o 4 5 - o o 5 9 + o o 5 8 o o o 5 7 o o o 5 6 o o o 6 7 o o o 8 9 + o o 
data_Nb(SeBr)2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.7
_cell_length_b   11.77
_cell_length_c   27.26
_cell_angle_alpha   90.0
_cell_angle_beta   95.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Nb(SeBr)2
_chemical_formula_sum   'Nb4 Se8 Br8'
_cell_volume   2138.82
_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  0.13  0.0  1.0
  Se  Se1  4  0.04  0.0  0.08  1.0
  Se  Se2  4  0.19  0.5  0.97  1.0
  Br  Br3  8  0.21  0.29  0.06  1.0
