data_NaTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTeSe
_chemical_formula_sum   'Na1 Te1 Se1'
_cell_volume   91.57
_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
  Te  Te2  1  0.58  0.58  0.58  1.0
  Se  Se1  1  0.37  0.37  0.37  1.0

data_NaTeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTeSe
_chemical_formula_sum   'Na3 Te3 Se3'
_cell_volume   274.71
_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
  Te  Te1  3  0.0  0.0  0.42  1.0
  Se  Se2  3  0.0  0.0  0.63  1.0

Na Te Se
NaTeSe is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a hexagonal planar geometry to three equivalent Te(1) and three equivalent Se(1) atoms. All Na(1)-Te(1) bond lengths are 3.12 Å. All Na(1)-Se(1) bond lengths are 2.95 Å. Te(1) is bonded to three equivalent Na(1) and one Se(1) atom to form distorted TeNa3Se tetrahedra that share corners with six equivalent Te(1)Na3Se tetrahedra, corners with three equivalent Se(1)Na3Te trigonal pyramids, and edges with three equivalent Se(1)Na3Te trigonal pyramids. The Te(1)-Se(1) bond length is 2.62 Å. Se(1) is bonded to three equivalent Na(1) and one Te(1) atom to form distorted SeNa3Te trigonal pyramids that share corners with three equivalent Te(1)Na3Se tetrahedra, corners with six equivalent Se(1)Na3Te trigonal pyramids, and edges with three equivalent Te(1)Na3Se tetrahedra.