data_NbI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   13.73
_cell_length_c   30.59
_cell_angle_alpha   96.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbI5
_chemical_formula_sum   'Nb2 I10'
_cell_volume   2761.78
_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  0.55  0.26  0.08  1.0
  Nb  Nb1  1  0.95  0.76  0.08  1.0
  I  I2  1  0.72  0.18  0.0  1.0
  I  I3  1  0.78  0.68  0.0  1.0
  I  I4  1  0.73  0.43  0.06  1.0
  I  I5  1  0.26  0.12  0.06  1.0
  I  I6  1  0.77  0.93  0.06  1.0
  I  I7  1  0.24  0.62  0.06  1.0
  I  I8  1  0.78  0.19  0.14  1.0
  I  I9  1  0.27  0.37  0.12  1.0
  I  I10  1  0.72  0.69  0.14  1.0
  I  I11  1  0.23  0.87  0.12  1.0

Nb Nb I I I I I I I I I I 0 5 o o o 0 9 o o o 0 2 o o o 0 8 o o o 0 4 o o o 1 3 o o o 1 10 o o o 1 6 o o o 1 7 + o o 1 11 + o o 
data_NbI5
_symmetry_space_group_name_H-M   Pc
_cell_length_a   30.59
_cell_length_b   6.61
_cell_length_c   13.73
_cell_angle_alpha   90.0
_cell_angle_beta   96.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   7
_chemical_formula_structural   NbI5
_chemical_formula_sum   'Nb2 I10'
_cell_volume   2761.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z+1/2'
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  0.08  0.3  0.26  1.0
  I  I1  2  0.0  0.47  0.18  1.0
  I  I2  2  0.06  0.48  0.43  1.0
  I  I3  2  0.06  0.01  0.12  1.0
  I  I4  2  0.12  0.02  0.37  1.0
  I  I5  2  0.14  0.47  0.69  1.0
