data_BaCaHfNi
_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   BaCaHfNi
_chemical_formula_sum   'Ba1 Ca1 Hf1 Ni1'
_cell_volume   98.94
_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
  Ba  Ba0  1  0.84  0.84  0.84  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.67  0.67  0.67  1.0
  Ni  Ni3  1  0.51  0.51  0.51  1.0

data_BaCaHfNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaHfNi
_chemical_formula_sum   'Ba3 Ca3 Hf3 Ni3'
_cell_volume   296.81
_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
  Ba  Ba0  3  0.0  0.0  0.16  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Hf  Hf2  3  0.0  0.0  0.33  1.0
  Ni  Ni3  3  0.0  0.0  0.49  1.0

Ba Ca Hf Ni
BaCaHfNi crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Ca(1), one Hf(1), and three equivalent Ni(1) atoms to form distorted BaCaHfNi3 trigonal bipyramids that share corners with six equivalent Ba(1)CaHfNi3 trigonal bipyramids,  a cornercorner with one Ni(1)Ba3Hf trigonal pyramid, and corners with three equivalent Ca(1)BaHf3 trigonal pyramids. The Ba(1)-Ca(1) bond length is 2.09 Å. The Ba(1)-Hf(1) bond length is 2.09 Å. All Ba(1)-Ni(1) bond lengths are 3.00 Å. Ca(1) is bonded to one Ba(1) and three equivalent Hf(1) atoms to form distorted CaBaHf3 trigonal pyramids that share corners with three equivalent Ba(1)CaHfNi3 trigonal bipyramids, corners with six equivalent Ca(1)BaHf3 trigonal pyramids, and edges with three equivalent Ni(1)Ba3Hf trigonal pyramids. All Ca(1)-Hf(1) bond lengths are 3.00 Å. Hf(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ca(1), and one Ni(1) atom. The Hf(1)-Ni(1) bond length is 2.09 Å. Ni(1) is bonded to three equivalent Ba(1) and one Hf(1) atom to form distorted NiBa3Hf trigonal pyramids that share  a cornercorner with one Ba(1)CaHfNi3 trigonal bipyramid, corners with six equivalent Ni(1)Ba3Hf trigonal pyramids, and edges with three equivalent Ca(1)BaHf3 trigonal pyramids.