data_NbBr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   3.92
_cell_length_c   27.72
_cell_angle_alpha   90.0
_cell_angle_beta   104.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBr2O
_chemical_formula_sum   'Nb2 Br4 O2'
_cell_volume   741.91
_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  0.78  0.49  0.27  1.0
  Nb  Nb5  1  0.22  0.49  0.27  1.0
  Br  Br0  1  0.08  0.46  0.34  1.0
  Br  Br1  1  0.57  0.45  0.33  1.0
  Br  Br2  1  0.43  0.45  0.2  1.0
  Br  Br3  1  0.92  0.46  0.19  1.0
  O  O6  1  0.78  0.96  0.27  1.0
  O  O7  1  0.22  0.96  0.27  1.0

Nb Nb Br Br Br Br O O 0 6 o - o 0 6 o o o 0 2 + o o 0 3 o o o 0 4 o o o 0 5 o o o 1 7 o - o 1 7 o o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 - o o 3 7 o - o 3 7 o o o 3 6 o - o 3 6 o o o 4 7 o - o 4 7 o o o 4 6 o - o 4 6 o o o 
data_NbBr2O
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   7.05
_cell_length_b   26.83
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   NbBr2O
_chemical_formula_sum   'Nb2 Br4 O2'
_cell_volume   741.91
_cell_formula_units_Z   2
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'
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  0.22  0.5  0.51  1.0
  Br  Br1  2  0.0  0.42  0.54  1.0
  Br  Br2  2  0.5  0.43  0.55  1.0
  O  O3  2  0.22  0.5  0.04  1.0
