data_InTcTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTcTe2
_chemical_formula_sum   'In1 Tc1 Te2'
_cell_volume   88.93
_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
  In  In0  1  0.54  0.54  0.54  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.77  0.77  0.77  1.0
  Te  Te3  1  0.31  0.31  0.31  1.0

data_InTcTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InTcTe2
_chemical_formula_sum   'In3 Tc3 Te6'
_cell_volume   266.78
_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
  In  In0  3  0.0  0.0  0.46  1.0
  Tc  Tc1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.23  1.0
  Te  Te3  3  0.0  0.0  0.69  1.0

In Tc Te Te
In Tc Te Te 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o + 2 3 o + o 2 3 + o o 
TcInTe2 is Heusler structured and crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 10-coordinate geometry to three equivalent In(1), three equivalent Te(2), and four equivalent Te(1) atoms. All Tc(1)-In(1) bond lengths are 3.27 Å. All Tc(1)-Te(2) bond lengths are 2.90 Å. There is one shorter (2.81 Å) and three longer (3.17 Å) Tc(1)-Te(1) bond lengths. In(1) is bonded in a 11-coordinate geometry to three equivalent Tc(1), four equivalent Te(1), and four equivalent Te(2) atoms. There is one shorter (2.81 Å) and three longer (3.17 Å) In(1)-Te(1) bond lengths. There is one shorter (2.81 Å) and three longer (3.17 Å) In(1)-Te(2) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to four equivalent Tc(1) and four equivalent In(1) atoms. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to three equivalent Tc(1) and four equivalent In(1) atoms.