data_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   155.9
_cell_angle_beta   155.9
_cell_angle_gamma   34.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb2 Fe6'
_cell_volume   103.56
_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  Nb6  1  0.0  0.0  0.12  1.0
  Nb  Nb7  1  0.0  0.0  0.2  1.0
  Fe  Fe0  1  0.0  0.78  0.0  1.0
  Fe  Fe1  1  0.78  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.78  0.08  1.0
  Fe  Fe3  1  0.78  0.0  0.08  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.0  0.0  0.31  1.0

data_NbFe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   107.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb4 Fe12'
_cell_volume   207.12
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.8  1.0
  Nb  Nb1  2  0.0  0.0  0.88  1.0
  Fe  Fe2  4  0.39  0.39  0.78  1.0
  Fe  Fe3  4  0.39  0.61  0.7  1.0
  Fe  Fe4  2  0.0  0.0  0.69  1.0
  Fe  Fe5  2  0.0  0.0  1.0  1.0

Nb Nb Fe Fe Fe Fe Fe Fe