data_CsAcNd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsAcNd2
_chemical_formula_sum   'Cs1 Ac1 Nd2'
_cell_volume   174.77
_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  Cs1  1  0.0  0.0  0.0  1.0
  Ac  Ac0  1  0.44  0.44  0.44  1.0
  Nd  Nd2  1  0.66  0.66  0.66  1.0
  Nd  Nd3  1  0.22  0.22  0.22  1.0

data_CsAcNd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsAcNd2
_chemical_formula_sum   'Cs3 Ac3 Nd6'
_cell_volume   524.3
_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  0.56  1.0
  Nd  Nd2  3  0.0  0.0  0.34  1.0
  Nd  Nd3  3  0.0  0.0  0.78  1.0

Cs Ac Nd Nd
Cs Ac Nd Nd 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
CsAcNd2 is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 10-coordinate geometry to three equivalent Ac(1), three equivalent Nd(1), and four equivalent Nd(2) atoms. All Cs(1)-Ac(1) bond lengths are 3.96 Å. All Cs(1)-Nd(1) bond lengths are 3.63 Å. There is one shorter (3.36 Å) and three longer (4.03 Å) Cs(1)-Nd(2) bond lengths. Ac(1) is bonded in a 11-coordinate geometry to three equivalent Cs(1), four equivalent Nd(1), and four equivalent Nd(2) atoms. There is one shorter (3.36 Å) and three longer (4.03 Å) Ac(1)-Nd(1) bond lengths. There is one shorter (3.36 Å) and three longer (4.03 Å) Ac(1)-Nd(2) bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to three equivalent Cs(1), four equivalent Ac(1), and three equivalent Nd(2) atoms to form a mixture of distorted corner and face-sharing NdCs3Ac4Nd3 trigonal pyramids. All Nd(1)-Nd(2) bond lengths are 3.96 Å. In the second Nd site, Nd(2) is bonded in a 11-coordinate geometry to four equivalent Cs(1), four equivalent Ac(1), and three equivalent Nd(1) atoms.