data_BaScRhAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScRhAu
_chemical_formula_sum   'Ba1 Sc1 Rh1 Au1'
_cell_volume   86.24
_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  0.26  0.26  0.26  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Rh  Rh2  1  0.51  0.51  0.51  1.0
  Au  Au0  1  0.75  0.75  0.75  1.0

data_BaScRhAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaScRhAu
_chemical_formula_sum   'Ba3 Sc3 Rh3 Au3'
_cell_volume   258.71
_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  0.74  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Rh  Rh2  3  0.0  0.0  0.49  1.0
  Au  Au3  3  0.0  0.0  0.25  1.0

Ba Sc Rh Au
Ba Sc Rh Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
BaScRhAu is beta Np-derived structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Sc(1), four equivalent Rh(1), and six equivalent Au(1) atoms. There are three shorter (3.00 Å) and one longer (3.16 Å) Ba(1)-Sc(1) bond length. There is one shorter (3.00 Å) and three longer (3.05 Å) Ba(1)-Rh(1) bond lengths. There are three shorter (3.46 Å) and three longer (3.55 Å) Ba(1)-Au(1) bond lengths. Sc(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1), six equivalent Rh(1), and four equivalent Au(1) atoms. There are three shorter (3.46 Å) and three longer (3.55 Å) Sc(1)-Rh(1) bond lengths. There is one shorter (3.00 Å) and three longer (3.05 Å) Sc(1)-Au(1) bond lengths. Rh(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), six equivalent Sc(1), and four equivalent Au(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Rh(1)-Au(1) bond lengths. Au(1) is bonded in a 14-coordinate geometry to six equivalent Ba(1), four equivalent Sc(1), and four equivalent Rh(1) atoms.