data_CaHfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   147.98
_cell_angle_beta   128.02
_cell_angle_gamma   62.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTi2
_chemical_formula_sum   'Ca1 Hf1 Ti2'
_cell_volume   90.45
_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  0.03  1.0
  Hf  Hf1  1  0.0  0.64  0.83  1.0
  Ti  Ti2  1  0.0  0.0  0.19  1.0
  Ti  Ti3  1  0.66  0.0  0.26  1.0

data_CaHfTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.28
_cell_length_c   6.02
_cell_angle_alpha   115.99
_cell_angle_beta   106.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTi2
_chemical_formula_sum   'Ca1 Hf1 Ti2'
_cell_volume   90.45
_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  0.03  0.03  1.0
  Hf  Hf1  1  0.36  0.19  0.19  1.0
  Ti  Ti2  1  0.0  0.19  0.19  1.0
  Ti  Ti3  1  0.0  0.26  0.59  1.0

Ca Hf Ti Ti
CaHfTi2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Hf(1), one Ti(1), and two equivalent Ti(2) atoms. The Ca(1)-Hf(1) bond length is 1.33 Å. The Ca(1)-Ti(1) bond length is 1.02 Å. There is one shorter (3.32 Å) and one longer (3.75 Å) Ca(1)-Ti(2) bond length. Hf(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. The Hf(1)-Ti(2) bond length is 2.64 Å. There is one shorter (1.20 Å) and one longer (2.12 Å) Hf(1)-Ti(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Hf(1), and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 2.28 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Hf(1), and one Ti(1) atom.