data_KCaHfCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaHfCu
_chemical_formula_sum   'K1 Ca1 Hf1 Cu1'
_cell_volume   98.61
_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  K3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.5  0.5  0.5  1.0
  Hf  Hf2  1  0.83  0.83  0.83  1.0
  Cu  Cu1  1  0.67  0.67  0.67  1.0

data_KCaHfCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaHfCu
_chemical_formula_sum   'K3 Ca3 Hf3 Cu3'
_cell_volume   295.84
_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
  Ca  Ca1  3  0.0  0.0  0.5  1.0
  Hf  Hf2  3  0.0  0.0  0.17  1.0
  Cu  Cu3  3  0.0  0.0  0.33  1.0

K Ca Hf Cu
K Ca Hf Cu 0 2 - - - 1 3 o o o 2 3 o o o 
KCaHfCu crystallizes in the trigonal R3m space group. K(1) is bonded to one Hf(1) and three equivalent Cu(1) atoms to form distorted KHfCu3 trigonal pyramids that share  a cornercorner with one Cu(1)K3CaHf trigonal bipyramid and corners with six equivalent K(1)HfCu3 trigonal pyramids. The K(1)-Hf(1) bond length is 2.12 Å. All K(1)-Cu(1) bond lengths are 2.99 Å. Ca(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. The Ca(1)-Cu(1) bond length is 2.12 Å. Hf(1) is bonded in a distorted linear geometry to one K(1) and one Cu(1) atom. The Hf(1)-Cu(1) bond length is 2.12 Å. Cu(1) is bonded to three equivalent K(1), one Ca(1), and one Hf(1) atom to form distorted CuK3CaHf trigonal bipyramids that share corners with six equivalent Cu(1)K3CaHf trigonal bipyramids and  a cornercorner with one K(1)HfCu3 trigonal pyramid.