data_Nb3SiTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   11.64
_cell_length_c   23.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3SiTe6
_chemical_formula_sum   'Nb6 Si2 Te12'
_cell_volume   1782.9
_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  0.7  0.97  0.08  1.0
  Nb  Nb8  1  0.17  0.84  0.08  1.0
  Nb  Nb9  1  0.47  0.19  0.08  1.0
  Nb  Nb12  1  0.97  0.31  0.08  1.0
  Nb  Nb13  1  0.67  0.66  0.08  1.0
  Nb  Nb14  1  0.2  0.53  0.08  1.0
  Si  Si1  1  0.08  0.07  0.08  1.0
  Si  Si15  1  0.58  0.43  0.08  1.0
  Te  Te2  1  0.85  0.82  1.0  1.0
  Te  Te3  1  0.35  0.68  0.16  1.0
  Te  Te4  1  0.35  0.68  1.0  1.0
  Te  Te5  1  0.85  0.82  0.16  1.0
  Te  Te6  1  0.36  1.0  0.0  1.0
  Te  Te7  1  0.36  1.0  0.16  1.0
  Te  Te10  1  0.8  0.16  0.0  1.0
  Te  Te11  1  0.8  0.16  0.16  1.0
  Te  Te16  1  0.3  0.34  0.16  1.0
  Te  Te17  1  0.3  0.34  0.0  1.0
  Te  Te18  1  0.86  0.5  0.16  1.0
  Te  Te19  1  0.86  0.5  0.0  1.0

Nb Nb Nb Nb Nb Nb Si Si Te Te Te Te Te Te Te Te Te Te Te Te 0 12 o o o 0 2 o + o 0 13 o o o 0 8 o o - 0 11 o o o 0 14 o + o 0 6 + + o 0 15 o + o 0 1 + o o 1 8 - o - 1 11 - o o 1 6 o + o 1 10 o o - 1 9 o o o 1 12 o o o 1 13 o o o 2 12 o - o 2 6 o o o 2 13 o - o 2 17 o o o 2 16 o o o 2 14 o o o 2 15 o o o 2 7 o o o 3 14 o o o 3 15 o o o 3 19 o o o 3 18 o o o 3 7 o o o 3 6 + o o 3 17 + o o 3 16 + o o 3 5 + o o 4 7 o o o 4 5 o o o 4 10 o o - 4 9 o o o 4 19 o o o 4 18 o o o 4 8 o o - 4 11 o o o 5 19 - o o 5 18 - o o 5 17 o o o 5 16 o o o 5 7 o o o 5 10 o o - 5 9 o o o 6 14 - o o 6 15 - o o 6 12 o - o 6 13 o - o 7 17 o o o 7 16 o o o 7 19 o o o 7 18 o o o 12 14 o + o 13 15 o + o 16 18 - o o 17 19 - o o 
data_Nb3SiTe6
_symmetry_space_group_name_H-M   Pmc2_1
_cell_length_a   23.83
_cell_length_b   11.64
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   26
_chemical_formula_structural   Nb3SiTe6
_chemical_formula_sum   'Nb6 Si2 Te12'
_cell_volume   1782.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z+1/2'
  3  '-x, y, z'
  4  'x, -y, z+1/2'
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  0.5  0.06  0.97  1.0
  Nb  Nb1  2  0.5  0.28  0.2  1.0
  Nb  Nb2  2  0.5  0.41  0.67  1.0
  Si  Si3  2  0.5  0.18  0.58  1.0
  Te  Te4  4  0.42  0.43  0.35  1.0
  Te  Te5  4  0.42  0.09  0.3  1.0
  Te  Te6  4  0.42  0.25  0.86  1.0
