data_Nb2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   133.52
_cell_angle_beta   133.52
_cell_angle_gamma   67.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeAu
_chemical_formula_sum   'Nb2 Fe1 Au1'
_cell_volume   64.1
_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  0.97  0.0  0.07  1.0
  Nb  Nb3  1  0.0  0.0  0.14  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.97  0.07  1.0

data_Nb2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.99
_cell_angle_alpha   113.24
_cell_angle_beta   113.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeAu
_chemical_formula_sum   'Nb2 Fe1 Au1'
_cell_volume   64.1
_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  0.86  0.0  0.86  1.0
  Nb  Nb1  1  0.93  0.0  0.9  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.9  0.97  0.9  1.0

Nb Nb Fe Au