data_NbFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.63
_cell_angle_alpha   117.79
_cell_angle_beta   117.79
_cell_angle_gamma   40.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2B
_chemical_formula_sum   'Nb1 Fe2 B1'
_cell_volume   46.58
_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  Nb3  1  0.28  0.0  0.97  1.0
  Fe  Fe1  1  0.51  0.0  0.53  1.0
  Fe  Fe2  1  0.46  0.0  0.83  1.0
  B  B0  1  0.95  0.0  0.72  1.0

data_NbFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.25
_cell_length_c   4.6
_cell_angle_alpha   63.02
_cell_angle_beta   71.59
_cell_angle_gamma   70.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2B
_chemical_formula_sum   'Nb1 Fe2 B1'
_cell_volume   46.58
_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  0.31  0.97  1.0
  Fe  Fe1  1  0.0  0.64  0.83  1.0
  Fe  Fe2  1  0.0  0.98  0.53  1.0
  B  B3  1  0.0  0.22  0.72  1.0

Nb Fe Fe B