data_KSrHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrHf
_chemical_formula_sum   'K1 Sr1 Hf1'
_cell_volume   156.01
_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  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.41  0.41  0.41  1.0
  Hf  Hf0  1  0.27  0.27  0.27  1.0

data_KSrHf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSrHf
_chemical_formula_sum   'K3 Sr3 Hf3'
_cell_volume   468.02
_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
  Sr  Sr1  3  0.0  0.0  0.59  1.0
  Hf  Hf2  3  0.0  0.0  0.73  1.0

K Sr Hf
K Sr Hf 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 
KSrHf is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded to three equivalent Sr(1) and four equivalent Hf(1) atoms to form a mixture of distorted edge and corner-sharing KSr3Hf4 hexagonal pyramids. All K(1)-Sr(1) bond lengths are 3.66 Å. There are three shorter (3.60 Å) and one longer (4.04 Å) K(1)-Hf(1) bond length. Sr(1) is bonded in a single-bond geometry to three equivalent K(1) and one Hf(1) atom. The Sr(1)-Hf(1) bond length is 2.02 Å. Hf(1) is bonded in a single-bond geometry to four equivalent K(1) and one Sr(1) atom.