data_NbBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   7.55
_cell_length_c   10.1
_cell_angle_alpha   110.12
_cell_angle_beta   91.07
_cell_angle_gamma   116.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBr5
_chemical_formula_sum   'Nb2 Br10'
_cell_volume   439.73
_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  Nb10  1  0.6  0.2  0.61  1.0
  Nb  Nb11  1  0.87  0.63  0.69  1.0
  Br  Br0  1  0.93  0.36  0.26  1.0
  Br  Br1  1  0.54  0.47  0.03  1.0
  Br  Br2  1  0.62  0.87  0.25  1.0
  Br  Br3  1  0.85  0.95  0.04  1.0
  Br  Br4  1  0.6  0.67  0.37  1.0
  Br  Br5  1  0.87  0.15  0.92  1.0
  Br  Br6  1  0.47  0.27  0.62  1.0
  Br  Br7  1  0.01  0.55  0.67  1.0
  Br  Br8  1  0.76  0.23  0.71  1.0
  Br  Br9  1  0.71  0.59  0.58  1.0

data_NbBr5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.98
_cell_length_b   7.55
_cell_length_c   10.1
_cell_angle_alpha   110.12
_cell_angle_beta   91.07
_cell_angle_gamma   116.06
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbBr5
_chemical_formula_sum   'Nb2 Br10'
_cell_volume   439.73
_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  0.36  0.79  0.46  1.0
  Br  Br1  2  0.23  0.86  0.48  1.0
  Br  Br2  2  0.31  0.05  0.89  1.0
  Br  Br3  2  0.36  0.26  0.22  1.0
  Br  Br4  2  0.39  0.46  0.11  1.0
  Br  Br5  2  0.47  0.18  0.43  1.0

Nb Nb Br Br Br Br Br Br Br Br Br Br
Nb Nb Br Br Br Br Br Br Br Br Br Br 0 8 o o o 0 10 o o o 1 11 o o o 1 9 + o o 2 4 o - o 2 7 o o - 2 5 o - o 3 6 o o o 3 4 o o o 3 5 o o o 4 6 o o o 5 7 o + - 6 11 o o o 7 10 o o o 