data_BaCa2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.63
_cell_length_b   12.63
_cell_length_c   12.63
_cell_angle_alpha   16.7
_cell_angle_beta   16.7
_cell_angle_gamma   16.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Hf
_chemical_formula_sum   'Ba1 Ca2 Hf1'
_cell_volume   145.09
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.44  1.0
  Ca  Ca2  1  0.0  0.0  0.91  1.0
  Hf  Hf3  1  0.0  0.0  0.68  1.0

data_BaCa2Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   3.67
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCa2Hf
_chemical_formula_sum   'Ba2 Ca4 Hf2'
_cell_volume   290.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  -0.0  0.0  0.09  1.0
  Ca  Ca2  2  0.0  0.0  0.56  1.0
  Hf  Hf3  2  -0.0  0.0  0.32  1.0

Ba Ca Ca Hf
Ba Ca Ca Hf 0 2 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
BaCa2Hf crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaCa2Hf clusters. Ba(1) is bonded in a single-bond geometry to one Ca(2) atom. The Ba(1)-Ca(2) bond length is 1.11 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Hf(1) atom. The Ca(1)-Hf(1) bond length is 2.96 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Hf(1) atom. The Ca(2)-Hf(1) bond length is 2.96 Å. Hf(1) is bonded in a linear geometry to one Ca(1) and one Ca(2) atom.