data_Fe2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.56
_cell_angle_alpha   115.88
_cell_angle_beta   115.88
_cell_angle_gamma   39.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BAu
_chemical_formula_sum   'Fe2 B1 Au1'
_cell_volume   48.56
_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
  Fe  Fe2  1  0.77  0.0  0.39  1.0
  Fe  Fe3  1  0.33  0.0  0.66  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.05  0.0  0.02  1.0

data_Fe2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.36
_cell_length_c   4.56
_cell_angle_alpha   115.88
_cell_angle_beta   90.0
_cell_angle_gamma   109.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BAu
_chemical_formula_sum   'Fe2 B1 Au1'
_cell_volume   48.56
_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
  Fe  Fe0  1  0.0  0.23  0.61  1.0
  Fe  Fe1  1  0.0  0.67  0.34  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.95  0.98  1.0

Fe Fe B Au