data_KAc2La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAc2La
_chemical_formula_sum   'K1 Ac2 La1'
_cell_volume   182.94
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Ac  Ac0  1  0.25  0.25  0.25  1.0
  Ac  Ac1  1  0.76  0.76  0.76  1.0
  La  La3  1  0.51  0.51  0.51  1.0

data_KAc2La
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KAc2La
_chemical_formula_sum   'K3 Ac6 La3'
_cell_volume   548.82
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Ac  Ac1  3  0.0  0.0  0.24  1.0
  La  La2  3  0.0  0.0  0.49  1.0
  Ac  Ac3  3  0.0  0.0  0.75  1.0

K Ac Ac La
K Ac Ac La 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
KAc2La is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ac(1), four equivalent Ac(2), and six equivalent La(1) atoms. There are three shorter (3.89 Å) and one longer (3.95 Å) K(1)-Ac(1) bond length. There is one shorter (3.77 Å) and three longer (3.95 Å) K(1)-Ac(2) bond lengths. There are three shorter (4.46 Å) and three longer (4.56 Å) K(1)-La(1) bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent La(1) atoms. There are three shorter (3.89 Å) and one longer (3.95 Å) Ac(1)-La(1) bond length. In the second Ac site, Ac(2) is bonded in a 4-coordinate geometry to four equivalent K(1) and four equivalent La(1) atoms. There are three shorter (3.89 Å) and one longer (3.95 Å) Ac(2)-La(1) bond length. La(1) is bonded in a 14-coordinate geometry to six equivalent K(1), four equivalent Ac(1), and four equivalent Ac(2) atoms.