data_HfCrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrAs2
_chemical_formula_sum   'Hf1 Cr1 As2'
_cell_volume   63.57
_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
  Hf  Hf3  1  0.0  0.0  0.31  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.09  0.0  0.19  1.0
  As  As1  1  0.09  0.0  0.44  1.0

data_HfCrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrAs2
_chemical_formula_sum   'Hf1 Cr1 As2'
_cell_volume   63.57
_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
  Hf  Hf0  1  0.0  0.0  0.31  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.09  0.0  0.19  1.0
  As  As3  1  0.09  0.0  0.44  1.0

Hf Cr As As
HfCrAs2 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfCrAs2 cluster. Hf(1) is bonded in a bent 150 degrees geometry to one As(1) and one As(2) atom. The Hf(1)-As(1) bond length is 0.87 Å. The Hf(1)-As(2) bond length is 0.87 Å. Cr(1) is bonded in a single-bond geometry to one As(1) atom. The Cr(1)-As(1) bond length is 1.28 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a bent 150 degrees geometry to one Hf(1) and one Cr(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Hf(1) atom.