data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2
_chemical_formula_sum   'Nb8 Fe16'
_cell_volume   340.91
_cell_formula_units_Z   8
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  Nb16  1  0.04  0.04  0.04  1.0
  Nb  Nb17  1  0.59  0.59  0.04  1.0
  Nb  Nb18  1  0.59  0.04  0.59  1.0
  Nb  Nb19  1  0.04  0.59  0.59  1.0
  Nb  Nb20  1  0.82  0.82  0.82  1.0
  Nb  Nb21  1  0.27  0.27  0.82  1.0
  Nb  Nb22  1  0.27  0.82  0.27  1.0
  Nb  Nb23  1  0.82  0.27  0.27  1.0
  Fe  Fe0  1  0.39  0.16  0.16  1.0
  Fe  Fe1  1  0.16  0.39  0.16  1.0
  Fe  Fe2  1  0.16  0.16  0.39  1.0
  Fe  Fe3  1  0.39  0.39  0.39  1.0
  Fe  Fe4  1  0.54  0.54  0.53  1.0
  Fe  Fe5  1  0.54  0.53  0.54  1.0
  Fe  Fe6  1  0.53  0.54  0.54  1.0
  Fe  Fe7  1  0.56  0.54  0.54  1.0
  Fe  Fe8  1  0.54  0.56  0.54  1.0
  Fe  Fe9  1  0.54  0.54  0.56  1.0
  Fe  Fe10  1  0.32  0.32  0.33  1.0
  Fe  Fe11  1  0.32  0.33  0.32  1.0
  Fe  Fe12  1  0.33  0.32  0.32  1.0
  Fe  Fe13  1  0.3  0.32  0.32  1.0
  Fe  Fe14  1  0.32  0.3  0.32  1.0
  Fe  Fe15  1  0.32  0.32  0.3  1.0

data_NbFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   19.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbFe2
_chemical_formula_sum   'Nb24 Fe48'
_cell_volume   1022.73
_cell_formula_units_Z   24
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  9  0.04  0.52  0.92  1.0
  Nb  Nb1  9  0.19  0.37  0.55  1.0
  Nb  Nb2  3  0.0  0.0  0.18  1.0
  Nb  Nb3  3  0.0  0.0  0.96  1.0
  Fe  Fe4  9  0.0  0.01  0.45  1.0
  Fe  Fe5  9  0.0  0.01  0.68  1.0
  Fe  Fe6  9  0.01  0.0  0.46  1.0
  Fe  Fe7  9  0.01  0.0  0.69  1.0
  Fe  Fe8  9  0.08  0.15  0.77  1.0
  Fe  Fe9  3  0.0  0.0  0.61  1.0

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