data_NbFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe4
_chemical_formula_sum   'Nb4 Fe16'
_cell_volume   269.52
_cell_formula_units_Z   4
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  0.62  0.38  0.38  1.0
  Nb  Nb17  1  0.69  0.69  0.69  1.0
  Nb  Nb18  1  0.38  0.38  0.62  1.0
  Nb  Nb19  1  0.38  0.62  0.38  1.0
  Fe  Fe0  1  0.04  0.96  0.96  1.0
  Fe  Fe1  1  0.11  0.11  0.11  1.0
  Fe  Fe2  1  0.96  0.96  0.04  1.0
  Fe  Fe3  1  0.96  0.04  0.96  1.0
  Fe  Fe4  1  0.0  0.0  0.83  1.0
  Fe  Fe5  1  0.0  0.0  0.31  1.0
  Fe  Fe6  1  0.0  0.83  0.0  1.0
  Fe  Fe7  1  0.0  0.31  0.0  1.0
  Fe  Fe8  1  0.31  0.0  0.0  1.0
  Fe  Fe9  1  0.83  0.0  0.0  1.0
  Fe  Fe10  1  0.0  0.07  0.98  1.0
  Fe  Fe11  1  0.07  0.0  0.09  1.0
  Fe  Fe12  1  0.07  0.98  0.0  1.0
  Fe  Fe13  1  0.0  0.09  0.07  1.0
  Fe  Fe14  1  0.09  0.07  0.0  1.0
  Fe  Fe15  1  0.98  0.0  0.07  1.0

data_NbFe4
_symmetry_space_group_name_H-M   R3
_cell_length_a   11.51
_cell_length_b   11.51
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   NbFe4
_chemical_formula_sum   'Nb12 Fe48'
_cell_volume   808.57
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  0.16  0.08  0.46  1.0
  Nb  Nb1  3  0.0  0.0  0.69  1.0
  Fe  Fe2  9  0.02  0.96  0.05  1.0
  Fe  Fe3  9  0.05  0.02  0.99  1.0
  Fe  Fe4  9  0.05  0.02  0.02  1.0
  Fe  Fe5  9  0.06  0.11  0.94  1.0
  Fe  Fe6  9  0.21  0.1  0.1  1.0
  Fe  Fe7  3  0.0  0.0  0.11  1.0

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