data_KHfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAs
_chemical_formula_sum   'K1 Hf1 As1'
_cell_volume   79.37
_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
  Hf  Hf1  1  0.71  0.71  0.71  1.0
  As  As0  1  0.41  0.41  0.41  1.0

data_KHfAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHfAs
_chemical_formula_sum   'K3 Hf3 As3'
_cell_volume   238.12
_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
  Hf  Hf1  3  0.0  0.0  0.29  1.0
  As  As2  3  0.0  0.0  0.59  1.0

K Hf As
KHfAs is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded to four equivalent Hf(1) and three equivalent As(1) atoms to form distorted KHf4As3 hexagonal pyramids that share corners with six equivalent Hf(1)K4As4 hexagonal bipyramids, corners with four equivalent As(1)K3Hf4 hexagonal pyramids, corners with six equivalent K(1)Hf4As3 hexagonal pyramids, edges with three equivalent Hf(1)K4As4 hexagonal bipyramids, edges with six equivalent K(1)Hf4As3 hexagonal pyramids, and edges with six equivalent As(1)K3Hf4 hexagonal pyramids. There are three shorter (2.82 Å) and one longer (3.48 Å) K(1)-Hf(1) bond length. All K(1)-As(1) bond lengths are 2.93 Å. Hf(1) is bonded to four equivalent K(1) and four equivalent As(1) atoms to form distorted HfK4As4 hexagonal bipyramids that share corners with six equivalent K(1)Hf4As3 hexagonal pyramids, corners with six equivalent As(1)K3Hf4 hexagonal pyramids, edges with twelve equivalent Hf(1)K4As4 hexagonal bipyramids, edges with three equivalent K(1)Hf4As3 hexagonal pyramids, and edges with three equivalent As(1)K3Hf4 hexagonal pyramids. There are three shorter (2.82 Å) and one longer (3.48 Å) Hf(1)-As(1) bond length. As(1) is bonded to three equivalent K(1) and four equivalent Hf(1) atoms to form distorted AsK3Hf4 hexagonal pyramids that share corners with six equivalent Hf(1)K4As4 hexagonal bipyramids, corners with four equivalent K(1)Hf4As3 hexagonal pyramids, corners with six equivalent As(1)K3Hf4 hexagonal pyramids, edges with three equivalent Hf(1)K4As4 hexagonal bipyramids, edges with six equivalent K(1)Hf4As3 hexagonal pyramids, and edges with six equivalent As(1)K3Hf4 hexagonal pyramids.