data_Ba2BeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeAu
_chemical_formula_sum   'Ba2 Be1 Au1'
_cell_volume   111.97
_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  0.74  0.74  0.74  1.0
  Ba  Ba2  1  0.83  0.83  0.83  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.91  0.91  0.91  1.0

data_Ba2BeAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2BeAu
_chemical_formula_sum   'Ba6 Be3 Au3'
_cell_volume   335.92
_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  0.17  1.0
  Ba  Ba1  3  0.0  0.0  0.26  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.09  1.0

Ba Ba Be Au
Ba Ba Be Au 0 1 o o o 1 3 o o o 2 3 - - - 
Ba2BeAu crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Ba(2) and three equivalent Be(1) atoms to form distorted corner-sharing BaBaBe3 tetrahedra. The Ba(1)-Ba(2) bond length is 1.16 Å. All Ba(1)-Be(1) bond lengths are 3.26 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Au(1) atom. The Ba(2)-Au(1) bond length is 1.16 Å. Be(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Au(1) atom. The Be(1)-Au(1) bond length is 1.16 Å. Au(1) is bonded in a linear geometry to one Ba(2) and one Be(1) atom.