data_Nb3GeTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   11.69
_cell_length_c   26.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3GeTe6
_chemical_formula_sum   'Nb6 Ge2 Te12'
_cell_volume   2054.93
_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  0.33  0.33  0.14  1.0
  Nb  Nb1  1  0.04  0.69  0.14  1.0
  Nb  Nb2  1  0.8  0.47  0.14  1.0
  Nb  Nb3  1  0.3  0.03  0.14  1.0
  Nb  Nb4  1  0.54  0.81  0.14  1.0
  Nb  Nb5  1  0.83  0.17  0.14  1.0
  Ge  Ge6  1  0.42  0.58  0.14  1.0
  Ge  Ge7  1  0.92  0.92  0.14  1.0
  Te  Te8  1  0.15  0.18  0.07  1.0
  Te  Te9  1  0.65  0.32  0.07  1.0
  Te  Te10  1  0.22  0.84  0.07  1.0
  Te  Te11  1  0.72  0.66  0.07  1.0
  Te  Te12  1  0.14  0.49  0.07  1.0
  Te  Te13  1  0.64  0.01  0.07  1.0
  Te  Te14  1  0.14  0.49  0.21  1.0
  Te  Te15  1  0.64  0.01  0.21  1.0
  Te  Te16  1  0.22  0.84  0.21  1.0
  Te  Te17  1  0.72  0.66  0.21  1.0
  Te  Te18  1  0.65  0.32  0.21  1.0
  Te  Te19  1  0.15  0.18  0.21  1.0

Nb Nb Nb Nb Nb Nb Ge Ge Te Te Te Te Te Te Te Te Te Te Te Te 0 8 o o o 0 19 o o o 0 12 o o o 0 14 o o o 0 9 o o o 0 18 o o o 0 6 o o o 1 11 - o o 1 17 - o o 1 2 - o o 1 7 - o o 1 12 o o o 1 14 o o o 1 6 o o o 1 10 o o o 1 16 o o o 2 9 o o o 2 18 o o o 2 11 o o o 2 17 o o o 2 6 o o o 2 12 + o o 2 14 + o o 3 10 o - o 3 16 o - o 3 7 - - o 3 8 o o o 3 19 o o o 3 13 o o o 3 15 o o o 3 4 o - o 4 6 o o o 4 10 o o o 4 16 o o o 4 11 o o o 4 17 o o o 4 13 o + o 4 15 o + o 4 7 o o o 5 13 o o o 5 15 o o o 5 9 o o o 5 18 o o o 5 7 o - o 5 8 + o o 5 19 + o o 6 12 o o o 6 14 o o o 6 11 o o o 6 17 o o o 7 13 o + o 7 15 o + o 7 10 + o o 7 16 + o o 10 13 o + o 11 12 + o o 14 17 - o o 15 16 o - o 
data_Nb3GeTe6
_symmetry_space_group_name_H-M   Pmc2_1
_cell_length_a   26.91
_cell_length_b   11.69
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   26
_chemical_formula_structural   Nb3GeTe6
_chemical_formula_sum   'Nb6 Ge2 Te12'
_cell_volume   2054.93
_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  0.08  0.33  1.0
  Nb  Nb1  2  0.5  0.22  0.8  1.0
  Nb  Nb2  2  0.5  0.44  0.04  1.0
  Ge  Ge3  2  0.5  0.33  0.42  1.0
  Te  Te4  4  0.43  0.07  0.65  1.0
  Te  Te5  4  0.43  0.41  0.72  1.0
  Te  Te6  4  0.43  0.24  0.14  1.0

Nb Nb Nb Nb Nb Nb Ge Ge Te Te Te Te Te Te Te Te Te Te Te Te