data_TcTeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTeAs
_chemical_formula_sum   'Tc1 Te1 As1'
_cell_volume   62.02
_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
  Tc  Tc1  1  0.57  0.57  0.57  1.0
  Te  Te2  1  0.14  0.14  0.14  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TcTeAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcTeAs
_chemical_formula_sum   'Tc3 Te3 As3'
_cell_volume   186.07
_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
  Tc  Tc0  3  0.0  0.0  0.43  1.0
  Te  Te1  3  0.0  0.0  0.86  1.0
  As  As2  3  0.0  0.0  0.0  1.0

Tc Te As
Tc Te As 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 
TcAsTe crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 6-coordinate geometry to three equivalent As(1) and three equivalent Te(1) atoms. All Tc(1)-As(1) bond lengths are 2.77 Å. All Tc(1)-Te(1) bond lengths are 2.77 Å. As(1) is bonded to three equivalent Tc(1) and one Te(1) atom to form distorted AsTc3Te tetrahedra that share corners with three equivalent Te(1)Tc3As tetrahedra, corners with six equivalent As(1)Tc3Te tetrahedra, and edges with three equivalent Te(1)Tc3As tetrahedra. The As(1)-Te(1) bond length is 1.54 Å. Te(1) is bonded to three equivalent Tc(1) and one As(1) atom to form distorted TeTc3As tetrahedra that share corners with three equivalent As(1)Tc3Te tetrahedra, corners with six equivalent Te(1)Tc3As tetrahedra, and edges with three equivalent As(1)Tc3Te tetrahedra.