data_NaTe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTe2Pd
_chemical_formula_sum   'Na1 Te2 Pd1'
_cell_volume   97.19
_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  0.65  0.65  0.65  1.0
  Te  Te3  1  0.47  0.47  0.47  1.0
  Pd  Pd1  1  0.82  0.82  0.82  1.0

data_NaTe2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTe2Pd
_chemical_formula_sum   'Na3 Te6 Pd3'
_cell_volume   291.58
_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  0.35  1.0
  Te  Te2  3  0.0  0.0  0.53  1.0
  Pd  Pd3  3  0.0  0.0  0.18  1.0

Na Te Te Pd
Na Te Te Pd 0 3 - - - 1 2 o o o 1 3 o o o 
NaPdTe2 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 1-coordinate geometry to one Pd(1), three equivalent Te(1), and three equivalent Te(2) atoms. The Na(1)-Pd(1) bond length is 2.22 Å. All Na(1)-Te(1) bond lengths are 2.99 Å. All Na(1)-Te(2) bond lengths are 3.47 Å. Pd(1) is bonded in a 2-coordinate geometry to one Na(1), one Te(1), and three equivalent Te(2) atoms. The Pd(1)-Te(1) bond length is 2.22 Å. All Pd(1)-Te(2) bond lengths are 2.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Na(1), one Pd(1), and one Te(2) atom to form TeNa3TePd trigonal bipyramids that share corners with three equivalent Te(2)Na3TePd3 hexagonal pyramids, corners with six equivalent Te(1)Na3TePd trigonal bipyramids, and faces with three equivalent Te(2)Na3TePd3 hexagonal pyramids. The Te(1)-Te(2) bond length is 2.22 Å. In the second Te site, Te(2) is bonded to three equivalent Na(1), three equivalent Pd(1), and one Te(1) atom to form distorted TeNa3TePd3 hexagonal pyramids that share corners with three equivalent Te(1)Na3TePd trigonal bipyramids, edges with six equivalent Te(2)Na3TePd3 hexagonal pyramids, and faces with three equivalent Te(1)Na3TePd trigonal bipyramids.