data_Ba2AcLu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AcLu
_chemical_formula_sum   'Ba2 Ac1 Lu1'
_cell_volume   185.92
_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  0.79  0.79  0.79  1.0
  Ba  Ba2  1  0.26  0.26  0.26  1.0
  Ac  Ac0  1  0.53  0.53  0.53  1.0
  Lu  Lu3  1  0.0  0.0  0.0  1.0

data_Ba2AcLu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2AcLu
_chemical_formula_sum   'Ba6 Ac3 Lu3'
_cell_volume   557.75
_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  0.21  1.0
  Ba  Ba1  3  0.0  0.0  0.74  1.0
  Ac  Ac2  3  0.0  0.0  0.47  1.0
  Lu  Lu3  3  0.0  0.0  -0.0  1.0

Ba Ba Ac Lu
Ba2AcLu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to four equivalent Ac(1) and one Lu(1) atom. There are three shorter (3.85 Å) and one longer (4.16 Å) Ba(1)-Ac(1) bond length. The Ba(1)-Lu(1) bond length is 3.22 Å. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ac(1) and four equivalent Lu(1) atoms. There are three shorter (3.85 Å) and one longer (4.16 Å) Ba(2)-Ac(1) bond length. There are three shorter (3.85 Å) and one longer (4.16 Å) Ba(2)-Lu(1) bond length. Ac(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Ba(2), and three equivalent Lu(1) atoms. All Ac(1)-Lu(1) bond lengths are 4.28 Å. Lu(1) is bonded in a 1-coordinate geometry to one Ba(1), four equivalent Ba(2), and three equivalent Ac(1) atoms.