data_CaHf3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf3Ga
_chemical_formula_sum   'Ca1 Hf3 Ga1'
_cell_volume   134.54
_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
  Hf  Hf1  1  0.56  0.0  0.56  1.0
  Hf  Hf2  1  0.56  0.56  0.0  1.0
  Hf  Hf3  1  0.0  0.56  0.56  1.0
  Ga  Ga4  1  0.56  0.56  0.56  1.0

data_CaHf3Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHf3Ga
_chemical_formula_sum   'Ca3 Hf9 Ga3'
_cell_volume   403.62
_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
  Hf  Hf1  9  0.19  0.37  0.37  1.0
  Ga  Ga2  3  0.0  0.0  0.56  1.0

Ca Hf Hf Hf Ga
Ca Hf Hf Hf Ga 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 2 4 o o - 3 4 - o o 
CaHf3Ga crystallizes in the trigonal R3m space group. Ca(1) is bonded to twelve equivalent Hf(1) atoms to form distorted CaHf12 cuboctahedra that share corners with twelve equivalent Ca(1)Hf12 cuboctahedra, faces with six equivalent Ca(1)Hf12 cuboctahedra, and faces with eight equivalent Ga(1)Hf6 octahedra. There are a spread of Ca(1)-Hf(1) bond distances ranging from 3.17-4.07 Å. Hf(1) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and two equivalent Ga(1) atoms. There is one shorter (2.24 Å) and one longer (2.88 Å) Hf(1)-Ga(1) bond length. Ga(1) is bonded to six equivalent Hf(1) atoms to form GaHf6 octahedra that share corners with six equivalent Ga(1)Hf6 octahedra and faces with eight equivalent Ca(1)Hf12 cuboctahedra. The corner-sharing octahedra are not tilted.