data_BaAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAu4
_chemical_formula_sum   'Ba4 Au16'
_cell_volume   493.97
_cell_formula_units_Z   4
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  Ba16  1  0.16  0.16  0.16  1.0
  Ba  Ba17  1  0.18  0.82  0.82  1.0
  Ba  Ba18  1  0.82  0.18  0.82  1.0
  Ba  Ba19  1  0.82  0.82  0.18  1.0
  Au  Au0  1  0.96  0.96  0.96  1.0
  Au  Au1  1  0.98  0.02  0.02  1.0
  Au  Au2  1  0.02  0.98  0.02  1.0
  Au  Au3  1  0.02  0.02  0.98  1.0
  Au  Au4  1  0.0  0.0  0.42  1.0
  Au  Au5  1  0.0  0.0  0.54  1.0
  Au  Au6  1  0.0  0.42  0.0  1.0
  Au  Au7  1  0.0  0.54  0.0  1.0
  Au  Au8  1  0.42  0.0  0.0  1.0
  Au  Au9  1  0.54  0.0  0.0  1.0
  Au  Au10  1  0.98  0.0  0.49  1.0
  Au  Au11  1  0.0  0.98  0.49  1.0
  Au  Au12  1  0.0  0.49  0.98  1.0
  Au  Au13  1  0.98  0.49  0.0  1.0
  Au  Au14  1  0.49  0.98  0.0  1.0
  Au  Au15  1  0.49  0.0  0.98  1.0

data_BaAu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.09
_cell_length_b   14.09
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaAu4
_chemical_formula_sum   'Ba12 Au48'
_cell_volume   1481.92
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.21  0.42  0.61  1.0
  Ba  Ba1  3  0.0  0.0  0.16  1.0
  Au  Au2  18  0.0  0.49  0.49  1.0
  Au  Au3  9  0.01  0.03  0.01  1.0
  Au  Au4  9  0.02  0.51  0.51  1.0
  Au  Au5  9  0.19  0.38  0.81  1.0
  Au  Au6  3  0.0  0.0  0.96  1.0

Ba Ba Ba Ba Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au