data_NaTcTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTcTe
_chemical_formula_sum   'Na1 Tc1 Te1'
_cell_volume   66.35
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.21  0.21  0.21  1.0
  Te  Te2  1  0.82  0.82  0.82  1.0

data_NaTcTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTcTe
_chemical_formula_sum   'Na3 Tc3 Te3'
_cell_volume   199.05
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.79  1.0
  Te  Te2  3  0.0  0.0  0.18  1.0

Na Tc Te
Na Tc Te 0 2 - - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 1 2 - - o 1 2 - o - 1 2 o - - 
NaTcTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a 2-coordinate geometry to four equivalent Tc(1) and one Te(1) atom. There is one shorter (2.37 Å) and three longer (2.94 Å) Na(1)-Tc(1) bond lengths. The Na(1)-Te(1) bond length is 2.01 Å. Tc(1) is bonded in a distorted single-bond geometry to four equivalent Na(1) and three equivalent Te(1) atoms. All Tc(1)-Te(1) bond lengths are 2.71 Å. Te(1) is bonded in a single-bond geometry to one Na(1) and three equivalent Tc(1) atoms.