data_CaHf2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.28
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2As
_chemical_formula_sum   'Ca1 Hf2 As1'
_cell_volume   88.78
_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  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.14  0.53  1.0
  Hf  Hf3  1  0.05  0.0  0.53  1.0
  As  As0  1  0.05  0.14  0.0  1.0

data_CaHf2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.28
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2As
_chemical_formula_sum   'Ca1 Hf2 As1'
_cell_volume   88.78
_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  0.0  0.14  0.53  1.0
  Hf  Hf2  1  0.05  0.0  0.53  1.0
  As  As3  1  0.05  0.14  0.0  1.0

Ca Hf Hf As
(Hf)2CaAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaAs cluster and one Hf cluster. In the CaAs cluster, Ca(1) is bonded in a single-bond geometry to one As(1) atom. The Ca(1)-As(1) bond length is 0.64 Å. As(1) is bonded in a single-bond geometry to one Ca(1) atom. In the Hf cluster, there are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.64 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) atom.