data_Nb12Si17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb12Si17
_chemical_formula_sum   'Nb12 Si17'
_cell_volume   482.31
_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  Nb0  1  0.0  0.96  0.0  1.0
  Nb  Nb1  1  0.94  0.9  0.94  1.0
  Nb  Nb2  1  0.06  0.98  0.94  1.0
  Nb  Nb3  1  0.94  0.98  0.06  1.0
  Nb  Nb4  1  0.06  0.94  0.98  1.0
  Nb  Nb5  1  0.94  0.06  0.98  1.0
  Nb  Nb6  1  0.94  0.94  0.9  1.0
  Nb  Nb7  1  0.0  0.0  0.96  1.0
  Nb  Nb8  1  0.98  0.94  0.06  1.0
  Nb  Nb9  1  0.98  0.06  0.94  1.0
  Nb  Nb10  1  0.96  0.0  0.0  1.0
  Nb  Nb11  1  0.9  0.94  0.94  1.0
  Si  Si12  1  0.39  0.46  0.39  1.0
  Si  Si13  1  0.55  0.51  0.55  1.0
  Si  Si14  1  0.39  0.43  0.61  1.0
  Si  Si15  1  0.61  0.43  0.39  1.0
  Si  Si16  1  0.39  0.61  0.43  1.0
  Si  Si17  1  0.61  0.39  0.43  1.0
  Si  Si18  1  0.55  0.55  0.51  1.0
  Si  Si19  1  0.39  0.39  0.46  1.0
  Si  Si20  1  0.43  0.61  0.39  1.0
  Si  Si21  1  0.43  0.39  0.61  1.0
  Si  Si22  1  0.46  0.39  0.39  1.0
  Si  Si23  1  0.51  0.55  0.55  1.0
  Si  Si24  1  0.41  0.59  0.41  1.0
  Si  Si25  1  0.53  0.53  0.53  1.0
  Si  Si26  1  0.41  0.41  0.59  1.0
  Si  Si27  1  0.59  0.41  0.41  1.0
  Si  Si28  1  0.0  0.0  0.0  1.0

data_Nb12Si17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.97
_cell_length_b   13.97
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb12Si17
_chemical_formula_sum   'Nb36 Si51'
_cell_volume   1446.94
_cell_formula_units_Z   3
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'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.07  0.01  0.99  1.0
  Nb  Nb1  9  0.01  0.02  0.93  1.0
  Nb  Nb2  9  0.01  0.03  0.99  1.0
  Si  Si3  18  0.14  0.05  0.48  1.0
  Si  Si4  9  0.01  0.02  0.54  1.0
  Si  Si5  9  0.04  0.02  0.41  1.0
  Si  Si6  9  0.12  0.06  0.47  1.0
  Si  Si7  3  0.0  0.0  0.0  1.0
  Si  Si8  3  0.0  0.0  0.53  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 28 o + o 0 1 - o - 0 4 o o - 0 8 - o o 1 6 o o o 1 11 o o o 2 7 o + o 2 4 o o o 3 8 o o o 3 10 o + o 5 10 o o + 5 9 o o o 6 11 o o o 6 7 + + o 7 28 o o + 7 9 - o o 10 28 + o o 10 11 o - - 12 24 o o o 12 22 o o o 12 19 o o o 13 25 o o o 14 26 o o o 15 27 o o o 16 24 o o o 17 27 o o o 18 25 o o o 19 22 o o o 19 26 o o o 20 24 o o o 21 26 o o o 22 27 o o o 23 25 o o o 