data_Nb3I8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   25.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3I8
_chemical_formula_sum   'Nb3 I8'
_cell_volume   1314.36
_cell_formula_units_Z   1
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  0.54  0.14  1.0
  Nb  Nb1  1  0.46  0.93  0.14  1.0
  Nb  Nb2  1  0.07  0.54  0.14  1.0
  I  I3  1  0.33  0.67  0.06  1.0
  I  I4  1  0.33  0.16  0.08  1.0
  I  I5  1  0.84  0.67  0.08  1.0
  I  I6  1  0.84  0.16  0.08  1.0
  I  I7  1  0.67  0.33  0.2  1.0
  I  I8  1  0.67  0.83  0.22  1.0
  I  I9  1  0.17  0.33  0.22  1.0
  I  I10  1  0.17  0.83  0.22  1.0

Nb Nb Nb I I I I I I I I 0 2 o o o 0 9 o o o 0 3 o o o 0 1 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 8 o o o 1 3 o o o 1 2 o o o 1 10 o o o 1 4 o + o 1 7 o + o 1 8 o o o 1 6 o + o 2 6 - o o 2 7 - o o 2 5 - o o 2 10 o o o 2 9 o o o 2 3 o o o 4 7 o o o 5 7 o o o 6 7 o o o 7 10 o - o 7 10 + o o 7 9 o o o 7 9 + o o 7 8 o o o 7 8 o - o 
data_Nb3I8
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   25.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Nb3I8
_chemical_formula_sum   'Nb3 I8'
_cell_volume   1314.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, 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  3  0.07  0.54  0.14  1.0
  I  I1  3  0.17  0.83  0.22  1.0
  I  I2  3  0.33  0.16  0.08  1.0
  I  I3  1  0.33  0.67  0.06  1.0
  I  I4  1  0.67  0.33  0.2  1.0

Nb Nb Nb I I I I I I I I