data_HfAgAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAgAs4
_chemical_formula_sum   'Hf1 Ag1 As4'
_cell_volume   117.8
_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  Hf5  1  0.84  0.84  0.84  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.87  0.87  0.91  1.0
  As  As2  1  0.87  0.91  0.87  1.0
  As  As3  1  0.91  0.87  0.87  1.0
  As  As4  1  0.91  0.91  0.91  1.0

data_HfAgAs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   13.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfAgAs4
_chemical_formula_sum   'Hf3 Ag3 As12'
_cell_volume   353.39
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.16  1.0
  Ag  Ag1  3  0.0  0.0  0.0  1.0
  As  As2  9  0.02  0.03  0.12  1.0
  As  As3  3  0.0  0.0  0.09  1.0

Hf Ag As As As As
Hf Ag As As As As 0 4 o o o 0 3 o o o 0 2 o o o 1 5 - - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
HfAs3Ag(As) is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ag(As) clusters and three HfAs3 clusters. In each Ag(As) cluster, Ag(1) is bonded in a single-bond geometry to one As(2) atom. The Ag(1)-As(2) bond length is 1.15 Å. As(2) is bonded in a distorted single-bond geometry to one Ag(1) atom. In each HfAs3 cluster, Hf(1) is bonded in a 3-coordinate geometry to three equivalent As(1) atoms. All Hf(1)-As(1) bond lengths are 0.65 Å. As(1) is bonded in a 2-coordinate geometry to one Hf(1) and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.26 Å.