data_Ca2HfIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfIn
_chemical_formula_sum   'Ca2 Hf1 In1'
_cell_volume   392.99
_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
  Ca  Ca0  1  0.72  0.72  0.72  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.91  0.91  0.91  1.0
  In  In3  1  0.81  0.81  0.81  1.0

data_Ca2HfIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   20.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2HfIn
_chemical_formula_sum   'Ca6 Hf3 In3'
_cell_volume   1178.97
_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
  Ca  Ca0  3  0.0  0.0  0.28  1.0
  Ca  Ca1  3  0.0  0.0  1.0  1.0
  Hf  Hf2  3  0.0  0.0  0.09  1.0
  In  In3  3  0.0  0.0  0.19  1.0

Ca Ca Hf In
Ca Ca Hf In 0 3 o o o 1 2 - - - 2 3 o o o 
Ca2HfIn is Cyanogen Chloride-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ca2HfIn clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one In(1) atom. The Ca(1)-In(1) bond length is 1.88 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Hf(1) atom. The Ca(2)-Hf(1) bond length is 1.88 Å. Hf(1) is bonded in a linear geometry to one Ca(2) and one In(1) atom. The Hf(1)-In(1) bond length is 1.88 Å. In(1) is bonded in a linear geometry to one Ca(1) and one Hf(1) atom.