data_CaLaHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaHf
_chemical_formula_sum   'Ca1 La1 Hf1'
_cell_volume   108.96
_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  0.0  0.0  0.0  1.0
  La  La2  1  0.9  0.9  0.9  1.0
  Hf  Hf1  1  0.69  0.69  0.69  1.0

data_CaLaHf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaHf
_chemical_formula_sum   'Ca3 La3 Hf3'
_cell_volume   326.87
_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  0.0  1.0
  La  La1  3  0.0  0.0  0.1  1.0
  Hf  Hf2  3  0.0  0.0  0.31  1.0

Ca La Hf
Ca La Hf 0 1 - - - 0 2 o - - 0 2 - o - 0 2 - - o 1 2 o + o 1 2 + o o 1 2 o o + 1 2 o o o 
CaLaHf crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Hf(1) atoms. The Ca(1)-La(1) bond length is 1.37 Å. All Ca(1)-Hf(1) bond lengths are 3.11 Å. La(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Hf(1) atom. The La(1)-Hf(1) bond length is 2.75 Å. Hf(1) is bonded to three equivalent Ca(1) and one La(1) atom to form distorted corner-sharing HfCa3La trigonal pyramids.