data_BaFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeAu
_chemical_formula_sum   'Ba1 Fe1 Au1'
_cell_volume   83.69
_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
  Ba  Ba1  1  0.0  0.58  0.42  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.23  0.29  0.0  1.0

data_BaFeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeAu
_chemical_formula_sum   'Ba1 Fe1 Au1'
_cell_volume   83.69
_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
  Ba  Ba0  1  0.0  0.58  0.42  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.23  0.29  -0.0  1.0

Ba Fe Au
Ba Fe Au 0 2 o + o 0 2 o o o 0 2 o o + 0 1 o + o 0 1 o + + 0 1 o o o 1 2 o o o 