data_K2AcPm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2AcPm
_chemical_formula_sum   'K2 Ac1 Pm1'
_cell_volume   193.13
_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  K1  1  0.88  0.88  0.88  1.0
  K  K2  1  0.29  0.29  0.29  1.0
  Ac  Ac0  1  0.59  0.59  0.59  1.0
  Pm  Pm3  1  0.0  0.0  0.0  1.0

data_K2AcPm
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   15.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2AcPm
_chemical_formula_sum   'K6 Ac3 Pm3'
_cell_volume   579.4
_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  0.12  1.0
  K  K1  3  0.0  0.0  0.71  1.0
  Ac  Ac2  3  0.0  0.0  0.41  1.0
  Pm  Pm3  3  0.0  0.0  0.0  1.0

K K Ac Pm
K2AcPm is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to three equivalent K(2), four equivalent Ac(1), and one Pm(1) atom. All K(1)-K(2) bond lengths are 3.95 Å. There are three shorter (3.80 Å) and one longer (4.67 Å) K(1)-Ac(1) bond length. The K(1)-Pm(1) bond length is 1.88 Å. In the second K site, K(2) is bonded in a 11-coordinate geometry to three equivalent K(1), four equivalent Ac(1), and four equivalent Pm(1) atoms. There are three shorter (3.80 Å) and one longer (4.67 Å) K(2)-Ac(1) bond length. There are three shorter (3.80 Å) and one longer (4.67 Å) K(2)-Pm(1) bond length. Ac(1) is bonded in a 11-coordinate geometry to four equivalent K(1), four equivalent K(2), and three equivalent Pm(1) atoms. All Ac(1)-Pm(1) bond lengths are 3.95 Å. Pm(1) is bonded in a single-bond geometry to one K(1), four equivalent K(2), and three equivalent Ac(1) atoms.