data_BaSr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Au
_chemical_formula_sum   'Ba1 Sr2 Au1'
_cell_volume   157.2
_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  0.28  0.28  0.28  1.0
  Sr  Sr2  1  0.43  0.43  0.43  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.14  0.14  0.14  1.0

data_BaSr2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSr2Au
_chemical_formula_sum   'Ba3 Sr6 Au3'
_cell_volume   471.61
_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  0.72  1.0
  Sr  Sr1  3  0.0  0.0  0.0  1.0
  Sr  Sr2  3  0.0  0.0  0.57  1.0
  Au  Au3  3  0.0  0.0  0.86  1.0

Ba Sr Sr Au
BaSr2Au crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Sr(1) and one Au(1) atom. The Ba(1)-Sr(1) bond length is 2.10 Å. The Ba(1)-Au(1) bond length is 2.10 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Ba(1) and three equivalent Au(1) atoms to form distorted corner-sharing SrBaAu3 tetrahedra. All Sr(1)-Au(1) bond lengths are 3.57 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Au(1) atom. The Sr(2)-Au(1) bond length is 2.10 Å. Au(1) is bonded in a linear geometry to one Ba(1), one Sr(2), and three equivalent Sr(1) atoms.