data_Nb13Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb13Au
_chemical_formula_sum   'Nb26 Au2'
_cell_volume   564.02
_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  Nb2  1  0.02  0.56  0.95  1.0
  Nb  Nb3  1  0.1  0.56  0.95  1.0
  Nb  Nb4  1  0.02  0.56  0.16  1.0
  Nb  Nb5  1  0.1  0.56  0.16  1.0
  Nb  Nb6  1  0.56  0.95  0.1  1.0
  Nb  Nb7  1  0.56  0.95  0.02  1.0
  Nb  Nb8  1  0.56  0.16  0.1  1.0
  Nb  Nb9  1  0.56  0.16  0.02  1.0
  Nb  Nb10  1  0.16  0.1  0.56  1.0
  Nb  Nb11  1  0.16  0.02  0.56  1.0
  Nb  Nb12  1  0.95  0.1  0.56  1.0
  Nb  Nb13  1  0.95  0.02  0.56  1.0
  Nb  Nb14  1  0.56  0.1  0.72  1.0
  Nb  Nb15  1  0.56  0.02  0.72  1.0
  Nb  Nb16  1  0.56  0.1  0.39  1.0
  Nb  Nb17  1  0.56  0.02  0.39  1.0
  Nb  Nb18  1  0.72  0.56  0.02  1.0
  Nb  Nb19  1  0.72  0.56  0.1  1.0
  Nb  Nb20  1  0.39  0.56  0.02  1.0
  Nb  Nb21  1  0.39  0.56  0.1  1.0
  Nb  Nb22  1  0.02  0.39  0.56  1.0
  Nb  Nb23  1  0.1  0.39  0.56  1.0
  Nb  Nb24  1  0.02  0.72  0.56  1.0
  Nb  Nb25  1  0.1  0.72  0.56  1.0
  Nb  Nb26  1  0.56  0.56  0.56  1.0
  Nb  Nb27  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.28  0.28  0.28  1.0
  Au  Au1  1  0.84  0.84  0.84  1.0

data_Nb13Au
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   22.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Nb13Au
_chemical_formula_sum   'Nb78 Au6'
_cell_volume   1692.05
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  9  0.02  0.58  0.42  1.0
  Nb  Nb1  9  0.03  0.6  0.87  1.0
  Nb  Nb2  9  0.04  0.79  0.24  1.0
  Nb  Nb3  9  0.05  0.56  0.39  1.0
  Nb  Nb4  9  0.1  0.36  0.34  1.0
  Nb  Nb5  9  0.1  0.35  0.8  1.0
  Nb  Nb6  9  0.13  0.42  0.32  1.0
  Nb  Nb7  9  0.16  0.38  0.82  1.0
  Nb  Nb8  3  0.0  0.0  0.0  1.0
  Nb  Nb9  3  0.0  0.0  0.44  1.0
  Au  Au10  3  0.0  0.0  0.16  1.0
  Au  Au11  3  0.0  0.0  0.72  1.0

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