data_Hf3As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   96.85
_cell_angle_beta   96.85
_cell_angle_gamma   139.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3As5
_chemical_formula_sum   'Hf6 As10'
_cell_volume   308.15
_cell_formula_units_Z   2
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  Hf10  1  0.0  0.0  0.13  1.0
  Hf  Hf11  1  0.0  0.0  0.38  1.0
  Hf  Hf12  1  0.78  0.51  0.0  1.0
  Hf  Hf13  1  0.51  0.78  0.75  1.0
  Hf  Hf14  1  0.07  0.78  0.0  1.0
  Hf  Hf15  1  0.22  0.51  0.75  1.0
  As  As0  1  0.29  0.0  0.38  1.0
  As  As1  1  0.0  0.29  0.38  1.0
  As  As2  1  0.76  0.22  0.0  1.0
  As  As3  1  0.52  0.07  0.75  1.0
  As  As4  1  0.76  0.36  0.75  1.0
  As  As5  1  0.52  0.93  0.0  1.0
  As  As6  1  0.93  0.05  0.0  1.0
  As  As7  1  0.36  0.24  0.75  1.0
  As  As8  1  0.36  0.76  0.0  1.0
  As  As9  1  0.93  0.52  0.75  1.0

data_Hf3As5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   83.15
_cell_angle_beta   69.79
_cell_angle_gamma   69.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3As5
_chemical_formula_sum   'Hf6 As10'
_cell_volume   308.15
_cell_formula_units_Z   2
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  0.62  1.0
  Hf  Hf1  1  0.0  0.0  0.87  1.0
  Hf  Hf2  1  0.51  0.27  0.0  1.0
  Hf  Hf3  1  0.51  0.71  0.25  1.0
  Hf  Hf4  1  0.78  0.29  0.0  1.0
  Hf  Hf5  1  0.78  0.73  0.25  1.0
  As  As6  1  0.0  0.29  0.62  1.0
  As  As7  1  0.05  0.88  0.0  1.0
  As  As8  1  0.07  0.46  0.25  1.0
  As  As9  1  0.22  0.54  0.0  1.0
  As  As10  1  0.24  0.12  0.25  1.0
  As  As11  1  0.29  0.71  0.62  1.0
  As  As12  1  0.36  0.41  0.25  1.0
  As  As13  1  0.52  0.41  0.25  1.0
  As  As14  1  0.76  0.59  0.0  1.0
  As  As15  1  0.93  0.59  0.0  1.0

Hf Hf Hf Hf Hf Hf As As As As As As As As As As
Hf3As5 crystallizes in the triclinic P1 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) and one As(7) atom. The Hf(1)-Hf(2) bond length is 1.96 Å. The Hf(1)-As(7) bond length is 1.38 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Hf(1), one As(1), one As(2), and one As(8) atom. The Hf(2)-As(1) bond length is 2.31 Å. The Hf(2)-As(2) bond length is 2.31 Å. The Hf(2)-As(8) bond length is 3.02 Å. In the third Hf site, Hf(3) is bonded in a 4-coordinate geometry to one Hf(5), one As(3), one As(5), and one As(8) atom. The Hf(3)-Hf(5) bond length is 1.55 Å. The Hf(3)-As(3) bond length is 2.21 Å. The Hf(3)-As(5) bond length is 2.11 Å. The Hf(3)-As(8) bond length is 2.48 Å. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to one Hf(6), one As(4), one As(6), and one As(7) atom. The Hf(4)-Hf(6) bond length is 1.55 Å. The Hf(4)-As(4) bond length is 2.21 Å. The Hf(4)-As(6) bond length is 2.11 Å. The Hf(4)-As(7) bond length is 2.48 Å. In the fifth Hf site, Hf(5) is bonded in a 4-coordinate geometry to one Hf(3), one As(1), one As(10), and one As(9) atom. The Hf(5)-As(1) bond length is 2.82 Å. The Hf(5)-As(10) bond length is 2.08 Å. The Hf(5)-As(9) bond length is 2.40 Å. In the sixth Hf site, Hf(6) is bonded in a 5-coordinate geometry to one Hf(4), one As(10), one As(2), one As(8), and one As(9) atom. The Hf(6)-As(10) bond length is 2.40 Å. The Hf(6)-As(2) bond length is 2.82 Å. The Hf(6)-As(8) bond length is 3.11 Å. The Hf(6)-As(9) bond length is 2.08 Å. There are ten inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Hf(5) atom. In the second As site, As(2) is bonded in a distorted L-shaped geometry to one Hf(2) and one Hf(6) atom. In the third As site, As(3) is bonded in a 2-coordinate geometry to one Hf(3) and one As(6) atom. The As(3)-As(6) bond length is 1.50 Å. In the fourth As site, As(4) is bonded in a 2-coordinate geometry to one Hf(4) and one As(5) atom. The As(4)-As(5) bond length is 1.50 Å. In the fifth As site, As(5) is bonded in a distorted T-shaped geometry to one Hf(3), one As(10), and one As(4) atom. The As(5)-As(10) bond length is 0.92 Å. In the sixth As site, As(6) is bonded in a distorted T-shaped geometry to one Hf(4), one As(3), and one As(9) atom. The As(6)-As(9) bond length is 0.92 Å. In the seventh As site, As(7) is bonded in a distorted single-bond geometry to one Hf(1) and one Hf(4) atom. In the eighth As site, As(8) is bonded in a 3-coordinate geometry to one Hf(2), one Hf(3), and one Hf(6) atom. In the ninth As site, As(9) is bonded in a distorted trigonal non-coplanar geometry to one Hf(5), one Hf(6), and one As(6) atom. In the tenth As site, As(10) is bonded in a trigonal non-coplanar geometry to one Hf(5), one Hf(6), and one As(5) atom.