data_NbTeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.72
_cell_length_c   13.72
_cell_angle_alpha   90.0
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTeI3
_chemical_formula_sum   'Nb4 Te4 I12'
_cell_volume   768.38
_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  Nb12  1  0.15  0.91  0.7  1.0
  Nb  Nb13  1  0.14  0.81  0.49  1.0
  Nb  Nb14  1  0.18  0.91  0.08  1.0
  Nb  Nb15  1  0.18  0.81  0.87  1.0
  Te  Te16  1  0.66  0.93  0.69  1.0
  Te  Te17  1  0.66  0.79  0.47  1.0
  Te  Te18  1  0.67  0.93  0.1  1.0
  Te  Te19  1  0.66  0.79  0.88  1.0
  I  I0  1  0.32  0.26  0.01  1.0
  I  I1  1  0.33  0.46  0.23  1.0
  I  I2  1  0.1  0.39  0.42  1.0
  I  I3  1  0.11  0.33  0.64  1.0
  I  I4  1  0.82  0.05  0.77  1.0
  I  I5  1  0.81  0.67  0.55  1.0
  I  I6  1  0.51  0.05  0.02  1.0
  I  I7  1  0.51  0.67  0.8  1.0
  I  I8  1  0.22  0.39  0.93  1.0
  I  I9  1  0.22  0.33  0.15  1.0
  I  I10  1  1.0  0.26  0.34  1.0
  I  I11  1  0.0  0.46  0.56  1.0

data_NbTeI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.33
_cell_length_b   7.72
_cell_length_c   13.72
_cell_angle_alpha   90.0
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbTeI3
_chemical_formula_sum   'Nb4 Te4 I12'
_cell_volume   768.38
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.45  0.58  1.0
  Nb  Nb1  2  0.02  0.55  0.8  1.0
  Te  Te2  2  0.5  0.43  0.19  1.0
  Te  Te3  2  0.5  0.57  0.4  1.0
  I  I4  2  0.06  0.03  0.65  1.0
  I  I5  2  0.06  0.97  0.86  1.0
  I  I6  2  0.16  0.9  0.73  1.0
  I  I7  2  0.16  0.1  0.94  1.0
  I  I8  2  0.34  0.31  0.52  1.0
  I  I9  2  0.35  0.69  0.73  1.0

Nb Nb Nb Nb Te Te Te Te I I I I I I I I I I I I
Nb Nb Nb Nb Te Te Te Te I I I I I I I I I I I I 0 3 o o o 0 1 o o o 1 10 o o o 1 19 o o o 1 13 - o o 1 5 - o o 2 3 o o - 2 14 o + o 2 8 o + o 2 6 o o o 2 17 o + o 4 12 o + o 5 13 o o o 6 14 o + o 7 15 o o o 8 16 o o - 9 17 o o o 10 18 - o o 11 19 o o o 