data_TeAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs3
_chemical_formula_sum   'Te2 As6'
_cell_volume   174.66
_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
  Te  Te6  1  0.79  0.79  0.79  1.0
  Te  Te7  1  0.0  0.0  0.0  1.0
  As  As0  1  0.4  0.0  0.79  1.0
  As  As1  1  0.19  0.0  0.79  1.0
  As  As2  1  0.79  0.4  0.0  1.0
  As  As3  1  0.79  0.19  0.0  1.0
  As  As4  1  0.0  0.79  0.19  1.0
  As  As5  1  0.0  0.79  0.4  1.0

data_TeAs3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TeAs3
_chemical_formula_sum   'Te6 As18'
_cell_volume   523.97
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Te  Te0  3  0.0  0.0  0.0  1.0
  Te  Te1  3  0.0  0.0  0.79  1.0
  As  As2  9  0.0  0.6  0.4  1.0
  As  As3  9  0.0  0.8  1.0  1.0

Te Te As As As As As As
As3Te crystallizes in the trigonal R3 space group. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to two equivalent As(2) and one Te(1) atom. There is one shorter (1.15 Å) and one longer (2.72 Å) As(1)-As(2) bond length. The As(1)-Te(1) bond length is 2.50 Å. In the second As site, As(2) is bonded in a 2-coordinate geometry to two equivalent As(1), one Te(1), and one Te(2) atom. The As(2)-Te(1) bond length is 2.50 Å. The As(2)-Te(2) bond length is 1.57 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to three equivalent As(1), three equivalent As(2), and one Te(2) atom. The Te(1)-Te(2) bond length is 1.99 Å. In the second Te site, Te(2) is bonded in a distorted trigonal pyramidal geometry to three equivalent As(2) and one Te(1) atom.