data_NbI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   14.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbI4
_chemical_formula_sum   'Nb4 I16'
_cell_volume   813.28
_cell_formula_units_Z   4
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  Nb16  1  0.24  0.74  0.05  1.0
  Nb  Nb17  1  0.55  0.74  0.05  1.0
  Nb  Nb18  1  0.24  0.26  0.61  1.0
  Nb  Nb19  1  0.55  0.26  0.61  1.0
  I  I0  1  0.89  0.59  0.29  1.0
  I  I1  1  0.89  0.29  0.11  1.0
  I  I2  1  0.89  0.14  0.98  1.0
  I  I3  1  0.89  0.89  0.8  1.0
  I  I4  1  1.0  0.26  0.79  1.0
  I  I5  1  0.79  0.26  0.79  1.0
  I  I6  1  0.99  0.79  0.85  1.0
  I  I7  1  0.8  0.79  0.85  1.0
  I  I8  1  0.89  0.41  0.86  1.0
  I  I9  1  0.89  0.71  0.67  1.0
  I  I10  1  0.89  0.86  0.54  1.0
  I  I11  1  0.89  0.11  0.36  1.0
  I  I12  1  1.0  0.74  0.35  1.0
  I  I13  1  0.79  0.74  0.35  1.0
  I  I14  1  0.99  0.21  0.42  1.0
  I  I15  1  0.8  0.21  0.42  1.0

data_NbI4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.78
_cell_length_b   8.03
_cell_length_c   14.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbI4
_chemical_formula_sum   'Nb4 I16'
_cell_volume   813.28
_cell_formula_units_Z   4
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  0.26  0.5  0.05  1.0
  Nb  Nb1  1  0.26  0.81  0.05  1.0
  Nb  Nb2  1  0.74  0.29  0.61  1.0
  Nb  Nb3  1  0.74  0.98  0.61  1.0
  I  I4  1  0.11  0.0  0.8  1.0
  I  I5  1  0.14  0.03  0.54  1.0
  I  I6  1  0.21  0.01  0.85  1.0
  I  I7  1  0.21  0.2  0.85  1.0
  I  I8  1  0.26  0.04  0.35  1.0
  I  I9  1  0.26  0.26  0.35  1.0
  I  I10  1  0.29  0.18  0.67  1.0
  I  I11  1  0.41  0.31  0.29  1.0
  I  I12  1  0.59  0.48  0.86  1.0
  I  I13  1  0.71  0.6  0.11  1.0
  I  I14  1  0.74  0.53  0.79  1.0
  I  I15  1  0.74  0.74  0.79  1.0
  I  I16  1  0.79  0.59  0.42  1.0
  I  I17  1  0.79  0.77  0.42  1.0
  I  I18  1  0.86  0.75  0.98  1.0
  I  I19  1  0.89  0.78  0.36  1.0

Nb Nb Nb Nb I I I I I I I I I I I I I I I I