data_BaMg4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg4Au
_chemical_formula_sum   'Ba1 Mg4 Au1'
_cell_volume   159.12
_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  0.0  0.0  1.0
  Mg  Mg2  1  0.36  0.36  0.24  1.0
  Mg  Mg3  1  0.36  0.24  0.36  1.0
  Mg  Mg4  1  0.24  0.36  0.36  1.0
  Mg  Mg5  1  0.24  0.24  0.24  1.0
  Au  Au0  1  0.45  0.45  0.45  1.0

data_BaMg4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   14.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMg4Au
_chemical_formula_sum   'Ba3 Mg12 Au3'
_cell_volume   477.36
_cell_formula_units_Z   3
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Mg  Mg1  9  0.08  0.04  0.68  1.0
  Mg  Mg2  3  0.0  0.0  0.76  1.0
  Au  Au3  3  0.0  0.0  0.55  1.0

Ba Mg Mg Mg Mg Au
Ba Mg Mg Mg Mg Au 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
BaMg4Au crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to one Mg(2) and six equivalent Mg(1) atoms. The Ba(1)-Mg(2) bond length is 3.54 Å. All Ba(1)-Mg(1) bond lengths are 3.32 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mg(2), two equivalent Mg(1), and one Au(1) atom. The Mg(1)-Mg(2) bond length is 1.33 Å. Both Mg(1)-Mg(1) bond lengths are 0.77 Å. The Mg(1)-Au(1) bond length is 1.98 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Mg(1) atoms. Au(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms.