data_As5C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As5C
_chemical_formula_sum   'As5 C1'
_cell_volume   107.48
_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
  As  As0  1  0.48  0.0  0.64  1.0
  As  As1  1  0.84  0.46  0.64  1.0
  As  As2  1  0.76  0.88  0.64  1.0
  As  As3  1  0.08  0.78  0.0  1.0
  As  As4  1  0.0  0.56  0.0  1.0
  C  C5  1  0.0  0.0  0.0  1.0

data_As5C
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As5C
_chemical_formula_sum   'As5 C1'
_cell_volume   107.48
_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
  As  As0  1  0.0  0.0  0.56  1.0
  As  As1  1  0.0  0.08  0.78  1.0
  As  As2  1  0.64  0.48  0.0  1.0
  As  As3  1  0.64  0.76  0.88  1.0
  As  As4  1  0.64  0.84  0.46  1.0
  C  C5  1  0.0  0.0  0.0  1.0

As As As As As C
CAs5 crystallizes in the triclinic P1 space group. C(1) is bonded in a 3-coordinate geometry to one As(4) and two equivalent As(3) atoms. The C(1)-As(4) bond length is 1.67 Å. There is one shorter (1.75 Å) and one longer (2.44 Å) C(1)-As(3) bond length. There are five inequivalent As sites. In the first As site, As(1) is bonded in a 4-coordinate geometry to one As(2), one As(3), and two equivalent As(4) atoms. The As(1)-As(2) bond length is 2.57 Å. The As(1)-As(3) bond length is 2.21 Å. There is one shorter (2.44 Å) and one longer (2.98 Å) As(1)-As(4) bond length. In the second As site, As(2) is bonded in a 1-coordinate geometry to one As(1) and two equivalent As(5) atoms. There is one shorter (1.47 Å) and one longer (2.25 Å) As(2)-As(5) bond length. In the third As site, As(3) is bonded in a 1-coordinate geometry to two equivalent C(1) and one As(1) atom. In the fourth As site, As(4) is bonded in a distorted bent 150 degrees geometry to one C(1), one As(5), and two equivalent As(1) atoms. The As(4)-As(5) bond length is 1.20 Å. In the fifth As site, As(5) is bonded in a 3-coordinate geometry to one As(4) and two equivalent As(2) atoms.