data_NbFe22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe22
_chemical_formula_sum   'Nb2 Fe44'
_cell_volume   531.9
_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  Nb44  1  0.22  0.22  0.22  1.0
  Nb  Nb45  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.08  0.8  0.06  1.0
  Fe  Fe1  1  0.08  0.06  0.8  1.0
  Fe  Fe2  1  0.78  0.06  0.06  1.0
  Fe  Fe3  1  0.78  0.8  0.8  1.0
  Fe  Fe4  1  0.06  0.78  0.06  1.0
  Fe  Fe5  1  0.8  0.78  0.8  1.0
  Fe  Fe6  1  0.06  0.08  0.8  1.0
  Fe  Fe7  1  0.8  0.08  0.06  1.0
  Fe  Fe8  1  0.06  0.8  0.08  1.0
  Fe  Fe9  1  0.8  0.06  0.08  1.0
  Fe  Fe10  1  0.8  0.8  0.78  1.0
  Fe  Fe11  1  0.06  0.06  0.78  1.0
  Fe  Fe12  1  0.56  0.58  0.28  1.0
  Fe  Fe13  1  0.56  0.28  0.58  1.0
  Fe  Fe14  1  0.3  0.58  0.58  1.0
  Fe  Fe15  1  0.3  0.28  0.28  1.0
  Fe  Fe16  1  0.58  0.58  0.3  1.0
  Fe  Fe17  1  0.28  0.28  0.3  1.0
  Fe  Fe18  1  0.58  0.28  0.56  1.0
  Fe  Fe19  1  0.28  0.58  0.56  1.0
  Fe  Fe20  1  0.58  0.56  0.28  1.0
  Fe  Fe21  1  0.28  0.56  0.58  1.0
  Fe  Fe22  1  0.28  0.3  0.28  1.0
  Fe  Fe23  1  0.58  0.3  0.58  1.0
  Fe  Fe24  1  0.65  0.91  0.65  1.0
  Fe  Fe25  1  0.65  0.38  0.65  1.0
  Fe  Fe26  1  0.65  0.65  0.38  1.0
  Fe  Fe27  1  0.65  0.65  0.91  1.0
  Fe  Fe28  1  0.38  0.65  0.65  1.0
  Fe  Fe29  1  0.91  0.65  0.65  1.0
  Fe  Fe30  1  0.43  0.43  0.17  1.0
  Fe  Fe31  1  0.43  0.43  0.69  1.0
  Fe  Fe32  1  0.43  0.69  0.43  1.0
  Fe  Fe33  1  0.43  0.17  0.43  1.0
  Fe  Fe34  1  0.69  0.43  0.43  1.0
  Fe  Fe35  1  0.17  0.43  0.43  1.0
  Fe  Fe36  1  0.82  0.61  0.82  1.0
  Fe  Fe37  1  0.82  0.82  0.61  1.0
  Fe  Fe38  1  0.61  0.82  0.82  1.0
  Fe  Fe39  1  0.61  0.61  0.61  1.0
  Fe  Fe40  1  0.82  0.04  0.82  1.0
  Fe  Fe41  1  0.82  0.82  0.04  1.0
  Fe  Fe42  1  0.04  0.82  0.82  1.0
  Fe  Fe43  1  0.04  0.04  0.04  1.0

data_NbFe22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   22.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbFe22
_chemical_formula_sum   'Nb6 Fe132'
_cell_volume   1595.7
_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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.78  1.0
  Fe  Fe2  18  0.18  0.08  0.02  1.0
  Fe  Fe3  18  0.2  0.09  0.52  1.0
  Fe  Fe4  9  0.01  0.01  0.72  1.0
  Fe  Fe5  9  0.01  0.01  0.21  1.0
  Fe  Fe6  9  0.07  0.14  0.11  1.0
  Fe  Fe7  9  0.09  0.18  0.27  1.0
  Fe  Fe8  9  0.09  0.18  0.48  1.0
  Fe  Fe9  9  0.14  0.07  0.25  1.0
  Fe  Fe10  9  0.18  0.09  0.66  1.0
  Fe  Fe11  9  0.18  0.09  0.44  1.0
  Fe  Fe12  9  0.19  0.09  0.03  1.0
  Fe  Fe13  9  0.19  0.1  0.51  1.0
  Fe  Fe14  3  0.0  0.0  0.39  1.0
  Fe  Fe15  3  0.0  0.0  0.96  1.0

Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 24 o o o 0 19 o o o 0 17 o o o 1 45 o o o 2 10 o o o 2 6 o o o 2 43 - o o 2 44 o o - 3 8 o o o 3 13 o o o 3 42 - o o 3 44 o - o 4 11 o o o 4 9 o o o 4 42 o o - 4 43 o - o 5 7 o o o 5 12 o o o 5 38 o o o 5 39 o o o 5 40 o o o 6 10 o o o 6 43 - o o 6 44 o o - 7 12 o o o 7 38 o o o 7 39 o o o 7 40 o o o 8 13 o o o 8 42 - o o 8 44 o - o 9 11 o o o 9 42 o o - 9 43 o - o 10 43 - o o 10 44 o o - 11 42 o o - 11 43 o - o 12 38 o o o 12 39 o o o 12 40 o o o 13 42 - o o 13 44 o - o 14 22 o o o 14 18 o o o 14 28 o o o 14 34 o o o 14 36 o o o 15 20 o o o 15 25 o o o 15 27 o o o 15 33 o o o 15 36 o o o 16 23 o o o 16 21 o o o 16 30 o o o 16 33 o o o 16 34 o o o 17 24 o o o 17 19 o o o 17 32 o o o 17 35 o o o 17 37 o o o 18 22 o o o 18 28 o o o 18 34 o o o 18 36 o o o 19 24 o o o 19 32 o o o 19 35 o o o 19 37 o o o 20 25 o o o 20 27 o o o 20 33 o o o 20 36 o o o 21 23 o o o 21 30 o o o 21 33 o o o 21 34 o o o 22 28 o o o 22 34 o o o 22 36 o o o 23 30 o o o 23 33 o o o 23 34 o o o 24 32 o o o 24 35 o o o 24 37 o o o 25 27 o o o 25 33 o o o 25 36 o o o 26 40 o o o 26 39 o o o 27 33 o o o 27 36 o o o 27 41 o o o 28 36 o o o 28 41 o o o 28 34 o o o 29 38 o o o 29 40 o o o 30 33 o o o 30 41 o o o 30 34 o o o 31 38 o o o 31 39 o o o 42 43 o - + 42 44 + - o 43 44 + o - 