data_Mg4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Au
_chemical_formula_sum   'Mg16 Au4'
_cell_volume   464.89
_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
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.12  0.88  0.88  1.0
  Mg  Mg6  1  0.88  0.12  0.88  1.0
  Mg  Mg7  1  0.88  0.88  0.12  1.0
  Mg  Mg8  1  0.0  0.0  0.6  1.0
  Mg  Mg9  1  0.0  0.0  0.17  1.0
  Mg  Mg10  1  0.0  0.6  0.0  1.0
  Mg  Mg11  1  0.0  0.17  0.0  1.0
  Mg  Mg12  1  0.6  0.0  0.0  1.0
  Mg  Mg13  1  0.17  0.0  0.0  1.0
  Mg  Mg14  1  0.88  0.0  0.44  1.0
  Mg  Mg15  1  0.0  0.88  0.44  1.0
  Mg  Mg16  1  0.0  0.44  0.88  1.0
  Mg  Mg17  1  0.88  0.44  0.0  1.0
  Mg  Mg18  1  0.44  0.88  0.0  1.0
  Mg  Mg19  1  0.44  0.0  0.88  1.0
  Au  Au0  1  0.47  0.47  0.47  1.0
  Au  Au1  1  0.59  0.41  0.41  1.0
  Au  Au2  1  0.41  0.59  0.41  1.0
  Au  Au3  1  0.41  0.41  0.59  1.0

data_Mg4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.8
_cell_length_b   13.8
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg4Au
_chemical_formula_sum   'Mg48 Au12'
_cell_volume   1394.68
_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
  Mg  Mg0  18  0.0  0.44  0.44  1.0
  Mg  Mg1  9  0.06  0.53  0.53  1.0
  Mg  Mg2  9  0.11  0.06  0.06  1.0
  Mg  Mg3  9  0.16  0.08  0.96  1.0
  Mg  Mg4  3  0.0  0.0  0.0  1.0
  Au  Au5  9  0.12  0.06  0.47  1.0
  Au  Au6  3  0.0  0.0  0.47  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Au Au Au Au
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Au Au Au Au 0 5 o o o 0 7 o o o 0 9 o o o 1 9 o + + 2 7 + o + 3 5 + + o 4 10 - o o 4 11 o - o 6 13 - o o 6 12 o o - 8 14 o - o 8 15 o o - 16 19 o o o 16 18 o o o 16 17 o o o 