data_NaPrTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14
_cell_length_b   9.14
_cell_length_c   9.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPrTe2
_chemical_formula_sum   'Na4 Pr4 Te8'
_cell_volume   540.44
_cell_formula_units_Z   4
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  0.62  0.85  0.85  1.0
  Na  Na1  1  0.62  0.62  0.62  1.0
  Na  Na2  1  0.85  0.85  0.62  1.0
  Na  Na3  1  0.85  0.62  0.85  1.0
  Pr  Pr4  1  0.85  0.08  0.85  1.0
  Pr  Pr5  1  0.08  0.85  0.85  1.0
  Pr  Pr6  1  0.85  0.85  0.08  1.0
  Pr  Pr7  1  0.08  0.08  0.08  1.0
  Te  Te8  1  0.05  0.05  0.88  1.0
  Te  Te9  1  0.88  0.88  0.88  1.0
  Te  Te10  1  0.88  0.05  0.05  1.0
  Te  Te11  1  0.11  0.28  0.11  1.0
  Te  Te12  1  0.05  0.88  0.05  1.0
  Te  Te13  1  0.28  0.28  0.28  1.0
  Te  Te14  1  0.28  0.11  0.11  1.0
  Te  Te15  1  0.11  0.11  0.28  1.0

data_NaPrTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.14
_cell_length_b   9.14
_cell_length_c   22.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaPrTe2
_chemical_formula_sum   'Na12 Pr12 Te24'
_cell_volume   1621.33
_cell_formula_units_Z   12
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  9  0.16  0.08  0.23  1.0
  Na  Na1  3  0.0  0.0  0.38  1.0
  Pr  Pr2  9  0.08  0.16  0.07  1.0
  Pr  Pr3  3  0.0  0.0  0.92  1.0
  Te  Te4  9  0.06  0.12  0.83  1.0
  Te  Te5  9  0.12  0.06  0.01  1.0
  Te  Te6  3  0.0  0.0  0.12  1.0
  Te  Te7  3  0.0  0.0  0.72  1.0

Na Na Na Na Pr Pr Pr Pr Te Te Te Te Te Te Te Te
Na Na Na Na Pr Pr Pr Pr Te Te Te Te Te Te Te Te 0 3 o o o 0 2 o o o 0 1 o o o 1 5 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 2 o o o 2 3 o o o 4 9 o - o 4 8 + o o 4 10 o o + 5 9 - o o 5 12 o o + 5 8 o + o 6 9 o o - 6 12 + o o 6 10 o + o 7 8 o o - 7 12 o - o 7 10 - o o 7 15 o o o 7 14 o o o 7 11 o o o 8 12 o - + 8 10 - o + 10 12 + - o 11 15 o o o 11 14 o o o 11 13 o o o 13 15 o o o 13 14 o o o 14 15 o o o 
NaPrTe2 crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Te(2), and one Te(3) atom. The Na(1)-Na(2) bond length is 3.68 Å. Both Na(1)-Na(1) bond lengths are 2.13 Å. The Na(1)-Te(2) bond length is 2.69 Å. The Na(1)-Te(3) bond length is 3.44 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Pr(1) atoms. All Na(2)-Pr(1) bond lengths are 4.08 Å. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 3-coordinate geometry to one Na(2), one Te(2), and two equivalent Te(1) atoms. The Pr(1)-Te(2) bond length is 1.64 Å. Both Pr(1)-Te(1) bond lengths are 1.88 Å. In the second Pr site, Pr(2) is bonded in a distorted octahedral geometry to three equivalent Te(1) and three equivalent Te(3) atoms. All Pr(2)-Te(1) bond lengths are 2.16 Å. All Pr(2)-Te(3) bond lengths are 2.16 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Pr(2), two equivalent Pr(1), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.59 Å. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Pr(1) atoms. In the third Te site, Te(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Pr(2), one Te(4), and two equivalent Te(3) atoms. The Te(3)-Te(4) bond length is 2.76 Å. Both Te(3)-Te(3) bond lengths are 1.59 Å. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to three equivalent Te(3) atoms.