data_CsAc2Nd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsAc2Nd
_chemical_formula_sum   'Cs1 Ac2 Nd1'
_cell_volume   188.35
_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
  Cs  Cs2  1  0.0  0.0  0.0  1.0
  Ac  Ac0  1  0.27  0.27  0.27  1.0
  Ac  Ac1  1  0.82  0.82  0.82  1.0
  Nd  Nd3  1  0.55  0.55  0.55  1.0

data_CsAc2Nd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   15.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsAc2Nd
_chemical_formula_sum   'Cs3 Ac6 Nd3'
_cell_volume   565.04
_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
  Cs  Cs0  3  0.0  0.0  0.0  1.0
  Ac  Ac1  3  0.0  0.0  0.18  1.0
  Ac  Ac2  3  0.0  0.0  0.73  1.0
  Nd  Nd3  3  0.0  0.0  0.45  1.0

Cs Ac Ac Nd
CsAc2Nd is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a distorted single-bond geometry to one Ac(2), four equivalent Ac(1), and three equivalent Nd(1) atoms. The Cs(1)-Ac(2) bond length is 2.77 Å. There are three shorter (3.83 Å) and one longer (4.33 Å) Cs(1)-Ac(1) bond length. All Cs(1)-Nd(1) bond lengths are 4.15 Å. There are two inequivalent Ac sites. In the first Ac site, Ac(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1) and four equivalent Nd(1) atoms. There are three shorter (3.83 Å) and one longer (4.33 Å) Ac(1)-Nd(1) bond length. In the second Ac site, Ac(2) is bonded in a single-bond geometry to one Cs(1) and four equivalent Nd(1) atoms. There are three shorter (3.83 Å) and one longer (4.33 Å) Ac(2)-Nd(1) bond length. Nd(1) is bonded in a 11-coordinate geometry to three equivalent Cs(1), four equivalent Ac(1), and four equivalent Ac(2) atoms.