data_Ca2HfSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   138.19
_cell_angle_beta   138.19
_cell_angle_gamma   60.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSe
_chemical_formula_sum   'Ca2 Hf1 Se1'
_cell_volume   108.01
_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  0.23  0.7  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.23  0.0  0.7  1.0
  Se  Se3  1  0.0  0.0  0.41  1.0

data_Ca2HfSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.26
_cell_angle_alpha   110.91
_cell_angle_beta   110.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSe
_chemical_formula_sum   'Ca2 Hf1 Se1'
_cell_volume   108.01
_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
  Ca  Ca1  1  0.47  0.7  0.47  1.0
  Hf  Hf2  1  0.7  0.47  0.47  1.0
  Se  Se3  1  0.41  0.41  0.41  1.0

Ca Ca Hf Se
Ca2HfSe is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2HfSe cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Se(1) atom. The Ca(1)-Se(1) bond length is 1.24 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Se(1) atom. The Ca(2)-Se(1) bond length is 2.55 Å. Hf(1) is bonded in a distorted single-bond geometry to one Se(1) atom. The Hf(1)-Se(1) bond length is 1.24 Å. Se(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one Hf(1) atom.