# generated using pymatgen
data_NbFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00870467
_cell_length_b   6.00870467
_cell_length_c   3.21756491
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeB
_chemical_formula_sum   'Nb3 Fe3 B3'
_cell_volume   100.60502337
_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  0.41111900  0.41111900  0.50000000  1
  Nb  Nb1  1  0.58888100  0.00000000  0.50000000  1
  Nb  Nb2  1  0.00000000  0.58888100  0.50000000  1
  Fe  Fe3  1  0.76129300  0.76129300  0.00000000  1
  Fe  Fe4  1  0.23870700  0.00000000  0.00000000  1
  Fe  Fe5  1  0.00000000  0.23870700  0.00000000  1
  B  B6  1  0.66666700  0.33333300  0.00000000  1
  B  B7  1  0.33333300  0.66666700  0.00000000  1
  B  B8  1  0.00000000  0.00000000  0.50000000  1
