data_Ba(CaHf)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   155.57
_cell_angle_beta   155.57
_cell_angle_gamma   34.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CaHf)2
_chemical_formula_sum   'Ba1 Ca2 Hf2'
_cell_volume   175.12
_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  0.84  1.0
  Ca  Ca2  1  0.0  0.0  0.4  1.0
  Hf  Hf3  1  0.0  0.13  0.81  1.0
  Hf  Hf4  1  0.13  0.0  0.81  1.0

data_Ba(CaHf)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(CaHf)2
_chemical_formula_sum   'Ba2 Ca4 Hf4'
_cell_volume   350.25
_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  0.34  0.5  0.84  1.0
  Ca  Ca2  2  0.4  0.0  0.4  1.0
  Hf  Hf3  4  0.24  0.43  0.68  1.0

Ba Ca Ca Hf Hf
Ba Ca Ca Hf Hf 0 1 o o - 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Ba(CaHf)2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Ca(1) and one Ca(2) atom. The Ba(1)-Ca(1) bond length is 1.60 Å. The Ba(1)-Ca(2) bond length is 4.06 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Hf(1) atoms. Both Ca(1)-Hf(1) bond lengths are 1.63 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Hf(1) atoms. There are two shorter (2.95 Å) and two longer (4.13 Å) Ca(2)-Hf(1) bond lengths. Hf(1) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Hf(1) atom. The Hf(1)-Hf(1) bond length is 0.80 Å.