data_HfBeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   29.34
_cell_angle_beta   29.34
_cell_angle_gamma   29.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeAs2
_chemical_formula_sum   'Hf1 Be1 As2'
_cell_volume   84.71
_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  0.04  1.0
  Be  Be2  1  0.0  0.0  0.01  1.0
  As  As0  1  0.0  0.0  0.51  1.0
  As  As1  1  0.0  0.0  0.12  1.0

data_HfBeAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   3.73
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   107.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBeAs2
_chemical_formula_sum   'Hf2 Be2 As4'
_cell_volume   169.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.96  1.0
  Be  Be1  2  0.0  0.0  0.99  1.0
  As  As2  2  -0.0  0.0  0.49  1.0
  As  As3  2  0.0  0.0  0.88  1.0

Hf Be As As
Hf Be As As 0 1 o o o 0 2 o o o 0 2 o o - 0 3 o o o 1 2 o o o 1 2 o o - 2 3 o - + 2 3 - o + 2 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
BeHfAs2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BeHfAs2 clusters. Be(1) is bonded in a single-bond geometry to one Hf(1) atom. The Be(1)-Hf(1) bond length is 0.21 Å. Hf(1) is bonded in a linear geometry to one Be(1) and one As(2) atom. The Hf(1)-As(2) bond length is 0.58 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one As(2) atom. The As(1)-As(2) bond length is 2.87 Å. In the second As site, As(2) is bonded in a single-bond geometry to one Hf(1) and one As(1) atom.