data_KLiHfSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiHfSn
_chemical_formula_sum   'K1 Li1 Hf1 Sn1'
_cell_volume   99.51
_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  0.84  0.84  0.84  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.68  0.68  0.68  1.0
  Sn  Sn3  1  0.52  0.52  0.52  1.0

data_KLiHfSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiHfSn
_chemical_formula_sum   'K3 Li3 Hf3 Sn3'
_cell_volume   298.52
_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  0.16  1.0
  Li  Li1  3  0.0  0.0  1.0  1.0
  Hf  Hf2  3  0.0  0.0  0.32  1.0
  Sn  Sn3  3  0.0  0.0  0.48  1.0

K Li Hf Sn
K Li Hf Sn 0 2 o o o 0 1 + + + 2 3 o o o 
KLiHfSn crystallizes in the trigonal R3m space group. K(1) is bonded to one Li(1), one Hf(1), and three equivalent Sn(1) atoms to form distorted KLiHfSn3 trigonal bipyramids that share corners with six equivalent K(1)LiHfSn3 trigonal bipyramids,  a cornercorner with one Sn(1)K3Hf trigonal pyramid, and corners with three equivalent Li(1)KHf3 trigonal pyramids. The K(1)-Li(1) bond length is 2.05 Å. The K(1)-Hf(1) bond length is 2.05 Å. All K(1)-Sn(1) bond lengths are 3.01 Å. Li(1) is bonded to one K(1) and three equivalent Hf(1) atoms to form distorted LiKHf3 trigonal pyramids that share corners with three equivalent K(1)LiHfSn3 trigonal bipyramids, corners with six equivalent Li(1)KHf3 trigonal pyramids, and edges with three equivalent Sn(1)K3Hf trigonal pyramids. All Li(1)-Hf(1) bond lengths are 3.01 Å. Hf(1) is bonded in a distorted linear geometry to one K(1), three equivalent Li(1), and one Sn(1) atom. The Hf(1)-Sn(1) bond length is 2.05 Å. Sn(1) is bonded to three equivalent K(1) and one Hf(1) atom to form distorted SnK3Hf trigonal pyramids that share  a cornercorner with one K(1)LiHfSn3 trigonal bipyramid, corners with six equivalent Sn(1)K3Hf trigonal pyramids, and edges with three equivalent Li(1)KHf3 trigonal pyramids.