data_Nb2Te6I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   9.72
_cell_length_c   24.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Te6I
_chemical_formula_sum   'Nb4 Te12 I2'
_cell_volume   2024.96
_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  0.47  0.63  0.28  1.0
  Nb  Nb1  1  0.82  0.87  0.29  1.0
  Nb  Nb2  1  0.18  0.13  0.3  1.0
  Nb  Nb3  1  0.53  0.37  0.31  1.0
  Te  Te4  1  0.62  0.78  0.19  1.0
  Te  Te5  1  0.04  0.98  0.2  1.0
  Te  Te6  1  0.35  0.36  0.21  1.0
  Te  Te7  1  0.76  0.59  0.23  1.0
  Te  Te8  1  0.92  0.17  0.25  1.0
  Te  Te9  1  0.46  0.09  0.26  1.0
  Te  Te10  1  0.54  0.91  0.33  1.0
  Te  Te11  1  0.08  0.83  0.34  1.0
  Te  Te12  1  0.24  0.41  0.35  1.0
  Te  Te13  1  0.65  0.64  0.37  1.0
  Te  Te14  1  0.96  0.02  0.39  1.0
  Te  Te15  1  0.38  0.22  0.4  1.0
  I  I16  1  0.18  0.65  0.24  1.0
  I  I17  1  0.82  0.35  0.34  1.0

Nb Nb Nb Nb Te Te Te Te Te Te Te Te Te Te Te Te I I 0 6 o o o 0 12 o o o 0 16 o o o 0 10 o o o 0 7 o o o 0 3 o o o 0 4 o o o 0 13 o o o 0 1 o o o 1 4 o o o 1 13 o o o 1 8 o + o 1 10 o o o 1 7 o o o 1 11 + o o 1 5 + o o 1 2 + + o 1 14 o + o 2 5 o - o 2 14 - o o 2 8 - o o 2 12 o o o 2 9 o o o 2 11 o - o 2 6 o o o 2 15 o o o 2 3 o o o 3 6 o o o 3 15 o o o 3 12 o o o 3 9 o o o 3 17 o o o 3 7 o o o 3 13 o o o 4 7 o o o 5 8 - + o 6 9 o o o 6 16 o o o 7 16 + o o 7 17 o o o 8 17 o o o 9 10 o - o 10 13 o o o 11 14 - + o 11 16 o o o 12 15 o o o 12 16 o o o 12 17 - o o 13 17 o o o 
data_Nb2Te6I
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.3
_cell_length_b   9.72
_cell_length_c   24.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb2Te6I
_chemical_formula_sum   'Nb4 Te12 I2'
_cell_volume   2024.96
_cell_formula_units_Z   2
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  0.18  0.13  0.0  1.0
  Nb  Nb1  2  0.47  0.63  0.99  1.0
  Te  Te2  2  0.04  0.98  0.91  1.0
  Te  Te3  2  0.08  0.83  0.05  1.0
  Te  Te4  2  0.24  0.41  0.06  1.0
  Te  Te5  2  0.35  0.36  0.92  1.0
  Te  Te6  2  0.38  0.22  0.11  1.0
  Te  Te7  2  0.46  0.09  0.96  1.0
  I  I8  2  0.18  0.65  0.95  1.0
