data_CaHfNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfNi2
_chemical_formula_sum   'Ca1 Hf1 Ni2'
_cell_volume   70.24
_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  0.34  0.0  0.0  1.0
  Ni  Ni2  1  0.67  0.31  0.56  1.0
  Ni  Ni3  1  0.67  0.69  0.56  1.0

data_CaHfNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaHfNi2
_chemical_formula_sum   'Ca1 Hf1 Ni2'
_cell_volume   70.24
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.34  1.0
  Ni  Ni2  2  0.56  0.31  0.67  1.0

Ca Hf Ni Ni
CaHfNi2 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 5-coordinate geometry to one Hf(1) and four equivalent Ni(1) atoms. The Ca(1)-Hf(1) bond length is 1.61 Å. There are two shorter (2.56 Å) and two longer (2.77 Å) Ca(1)-Ni(1) bond lengths. Hf(1) is bonded in a 5-coordinate geometry to one Ca(1) and four equivalent Ni(1) atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Hf(1)-Ni(1) bond lengths. Ni(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Hf(1), and one Ni(1) atom. The Ni(1)-Ni(1) bond length is 1.80 Å.