data_Nb2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   144.44
_cell_angle_beta   126.03
_cell_angle_gamma   66.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BAu
_chemical_formula_sum   'Nb2 B1 Au1'
_cell_volume   60.63
_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  Nb2  1  0.0  0.3  0.84  1.0
  Nb  Nb3  1  0.0  0.0  0.12  1.0
  B  B1  1  0.0  0.0  0.37  1.0
  Au  Au0  1  0.0  0.3  0.41  1.0

data_Nb2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.61
_cell_length_c   5.07
_cell_angle_alpha   116.99
_cell_angle_beta   107.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BAu
_chemical_formula_sum   'Nb2 B1 Au1'
_cell_volume   60.63
_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  0.16  0.46  0.46  1.0
  Nb  Nb1  1  0.88  0.88  0.88  1.0
  B  B2  1  0.63  0.63  0.63  1.0
  Au  Au3  1  0.59  0.89  0.89  1.0

Nb Nb B Au