data_Ba5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   8.51
_cell_angle_alpha   107.11
_cell_angle_beta   107.11
_cell_angle_gamma   28.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Au
_chemical_formula_sum   'Ba5 Au1'
_cell_volume   301.83
_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  0.24  0.0  0.6  1.0
  Ba  Ba2  1  0.31  0.0  0.94  1.0
  Ba  Ba3  1  0.32  0.0  0.72  1.0
  Ba  Ba4  1  0.96  0.0  0.12  1.0
  Ba  Ba5  1  0.51  0.0  0.44  1.0
  Au  Au0  1  0.13  0.0  0.15  1.0

data_Ba5Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   8.51
_cell_length_c   8.77
_cell_angle_alpha   107.11
_cell_angle_beta   104.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Au
_chemical_formula_sum   'Ba5 Au1'
_cell_volume   301.83
_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  0.12  0.96  1.0
  Ba  Ba1  1  0.0  0.44  0.51  1.0
  Ba  Ba2  1  0.0  0.6  0.24  1.0
  Ba  Ba3  1  0.0  0.72  0.32  1.0
  Ba  Ba4  1  0.0  0.94  0.31  1.0
  Au  Au5  1  0.0  0.15  0.13  1.0

Ba Ba Ba Ba Ba Au
Ba Ba Ba Ba Ba Au 0 2 o o o 0 4 o o o 1 2 o o o 2 4 o o o 3 5 + o o 4 5 o o o 