data_NbI3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   12.76
_cell_angle_alpha   119.22
_cell_angle_beta   119.22
_cell_angle_gamma   30.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbI3O
_chemical_formula_sum   'Nb2 I6 O2'
_cell_volume   324.8
_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  Nb6  1  0.35  0.79  0.67  1.0
  Nb  Nb7  1  0.01  0.79  0.34  1.0
  I  I0  1  0.78  0.02  1.0  1.0
  I  I1  1  0.82  0.99  0.69  1.0
  I  I2  1  0.82  0.99  0.86  1.0
  I  I3  1  0.54  0.99  0.15  1.0
  I  I4  1  0.54  0.99  0.31  1.0
  I  I5  1  0.58  0.02  0.01  1.0
  O  O8  1  0.73  0.94  0.58  1.0
  O  O9  1  0.63  0.94  0.42  1.0

data_NbI3O
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   7.67
_cell_length_c   11.23
_cell_angle_alpha   82.62
_cell_angle_beta   79.77
_cell_angle_gamma   74.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbI3O
_chemical_formula_sum   'Nb2 I6 O2'
_cell_volume   324.8
_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  0.21  0.47  0.67  1.0
  Nb  Nb1  1  0.21  0.46  0.34  1.0
  I  I2  1  0.01  0.12  0.69  1.0
  I  I3  1  0.01  0.21  0.31  1.0
  I  I4  1  0.01  0.38  0.15  1.0
  I  I5  1  0.01  0.95  0.86  1.0
  I  I6  1  0.98  0.59  0.01  1.0
  I  I7  1  0.98  0.8  1.0  1.0
  O  O8  1  0.06  0.09  0.58  1.0
  O  O9  1  0.06  0.15  0.42  1.0

Nb Nb I I I I I I O O
Nb Nb I I I I I I O O 0 8 o - o 0 8 - o o 0 3 o - o 0 3 - o o 0 1 o o o 0 9 - o o 0 0 + - o 0 7 o + + 1 5 - o o 1 9 - o o 1 6 - o o 2 7 o o + 2 4 o - o 3 8 o o o 3 4 o o o 5 7 o + o 5 6 o o o 6 9 o o o 