# generated using pymatgen
data_NbFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01342401
_cell_length_b   6.01343425
_cell_length_c   3.17153497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00013237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeB
_chemical_formula_sum   'Nb3 Fe3 B3'
_cell_volume   99.32165580
_cell_formula_units_Z   3
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  0.40935895  0.40940355  0.50000000  1.0
  Nb  Nb1  1  0.59063214  0.00005565  0.50000000  1.0
  Nb  Nb2  1  0.00000628  0.59051723  0.50000000  1.0
  Fe  Fe3  1  0.75939620  0.75940420  -0.00000000  1.0
  Fe  Fe4  1  0.24061155  0.00000976  -0.00000000  1.0
  Fe  Fe5  1  0.00000071  0.24060970  0.00000000  1.0
  B  B6  1  0.66667186  0.33332053  -0.00000000  1.0
  B  B7  1  0.33331330  0.66664743  -0.00000000  1.0
  B  B8  1  0.00000901  0.00003096  0.50000000  1.0