data_Nb3TeI7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   23.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3TeI7
_chemical_formula_sum   'Nb3 Te1 I7'
_cell_volume   1226.87
_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  Nb7  1  0.87  0.74  0.08  1.0
  Nb  Nb8  1  0.87  0.13  0.08  1.0
  Nb  Nb9  1  0.26  0.13  0.08  1.0
  Te  Te10  1  1.0  1.0  0.17  1.0
  I  I0  1  0.5  0.5  0.14  1.0
  I  I1  1  0.17  0.34  1.0  1.0
  I  I2  1  0.67  0.33  0.02  1.0
  I  I3  1  0.17  0.83  1.0  1.0
  I  I4  1  0.5  1.0  0.14  1.0
  I  I5  1  0.66  0.83  1.0  1.0
  I  I6  1  0.0  0.5  0.14  1.0

Nb Nb Nb Te I I I I I I I 0 4 o o o 0 1 o + o 0 9 o o - 0 6 o o o 0 10 + o o 0 7 + o - 0 2 + + o 0 3 o o o 1 9 o - - 1 8 o - o 1 6 o o o 1 10 + o o 1 3 o - o 1 5 + o - 1 2 + o o 2 3 - - o 2 5 o o - 2 7 o - - 2 8 o - o 2 6 o o o 2 4 o o o 4 6 o o o 5 6 o o + 5 6 - o + 6 7 o - - 6 7 + o - 6 9 o o - 6 9 o - - 6 8 o - o 6 10 + o o 
data_Nb3TeI7
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   23.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Nb3TeI7
_chemical_formula_sum   'Nb3 Te1 I7'
_cell_volume   1226.87
_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  0.53  0.07  0.08  1.0
  Te  Te1  1  0.67  0.33  0.17  1.0
  I  I2  3  0.16  0.33  0.14  1.0
  I  I3  3  0.33  0.17  1.0  1.0
  I  I4  1  0.33  0.67  0.02  1.0

Nb Nb Nb Te I I I I I I I