data_NbIO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.81
_cell_length_c   27.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIO2
_chemical_formula_sum   'Nb2 I2 O4'
_cell_volume   413.99
_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  0.46  0.75  0.55  1.0
  Nb  Nb1  1  0.54  0.25  0.45  1.0
  I  I2  1  0.5  0.25  0.64  1.0
  I  I3  1  0.5  0.75  0.36  1.0
  O  O4  1  1.0  0.75  0.56  1.0
  O  O5  1  0.49  0.75  0.48  1.0
  O  O6  1  0.51  0.25  0.52  1.0
  O  O7  1  0.0  0.25  0.44  1.0

Nb Nb I I O O O O 0 4 - o o 0 4 o o o 0 6 o o o 0 6 o + o 0 5 o o o 0 2 o + o 0 2 o o o 1 5 o - o 1 5 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 3 o o o 1 3 o - o 2 4 - - o 2 4 - o o 2 4 o - o 2 4 o o o 2 6 o o o 3 7 o o o 3 7 o + o 3 7 + o o 3 7 + + o 3 5 o o o 5 6 o o o 5 6 o + o 
data_NbIO2
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   3.96
_cell_length_b   3.81
_cell_length_c   27.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   NbIO2
_chemical_formula_sum   'Nb2 I2 O4'
_cell_volume   413.99
_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+1/2, -z'
  4  'x, -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  2  0.46  0.75  0.55  1.0
  I  I1  2  0.5  0.75  0.36  1.0
  O  O2  2  0.0  0.25  0.44  1.0
  O  O3  2  0.49  0.75  0.48  1.0
