data_Nb2FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.49
_cell_angle_alpha   114.55
_cell_angle_beta   114.55
_cell_angle_gamma   38.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeSb
_chemical_formula_sum   'Nb2 Fe1 Sb1'
_cell_volume   67.61
_cell_formula_units_Z   1
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  Nb1  1  0.56  0.0  0.03  1.0
  Nb  Nb2  1  0.8  0.0  0.01  1.0
  Fe  Fe0  1  0.09  0.0  0.85  1.0
  Sb  Sb3  1  0.03  0.0  0.19  1.0

data_Nb2FeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.49
_cell_length_c   5.18
_cell_angle_alpha   114.55
_cell_angle_beta   109.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeSb
_chemical_formula_sum   'Nb2 Fe1 Sb1'
_cell_volume   67.61
_cell_formula_units_Z   1
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  Nb0  1  0.0  0.01  0.8  1.0
  Nb  Nb1  1  0.0  0.03  0.56  1.0
  Fe  Fe2  1  0.0  0.85  0.09  1.0
  Sb  Sb3  1  0.0  0.19  0.03  1.0

Nb Nb Fe Sb