data_KNdTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNdTe4
_chemical_formula_sum   'K2 Nd2 Te8'
_cell_volume   434.98
_cell_formula_units_Z   2
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
  K  K0  1  0.47  0.47  0.0  1.0
  K  K1  1  0.0  0.0  0.0  1.0
  Nd  Nd10  1  0.47  0.47  0.5  1.0
  Nd  Nd11  1  0.0  0.0  0.5  1.0
  Te  Te2  1  0.47  0.95  0.58  1.0
  Te  Te3  1  0.0  0.47  0.58  1.0
  Te  Te4  1  0.95  0.48  0.58  1.0
  Te  Te5  1  0.47  0.0  0.42  1.0
  Te  Te6  1  0.48  0.95  0.42  1.0
  Te  Te7  1  0.48  0.0  0.58  1.0
  Te  Te8  1  0.95  0.47  0.42  1.0
  Te  Te9  1  0.0  0.48  0.42  1.0

data_KNdTe4
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   9.01
_cell_length_b   9.83
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   KNdTe4
_chemical_formula_sum   'K4 Nd4 Te16'
_cell_volume   869.96
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  K  K0  2  0.0  0.0  0.0  1.0
  K  K1  2  0.0  0.0  0.47  1.0
  Nd  Nd2  2  0.5  0.0  0.0  1.0
  Nd  Nd3  2  0.5  0.0  0.47  1.0
  Te  Te4  8  0.42  0.24  0.24  1.0
  Te  Te5  8  0.42  0.24  0.71  1.0

K K Nd Nd Te Te Te Te Te Te Te Te
K K Nd Nd Te Te Te Te Te Te Te Te 0 5 o o - 0 5 + o - 0 4 o - - 0 4 o o - 0 7 o o o 0 7 o + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 10 - o o 0 10 o o o 0 6 - o - 0 6 o o - 0 11 o o o 0 11 + o o 0 9 o o - 0 9 o + - 0 8 o - o 0 8 o o o 0 2 o o - 0 2 o o o 1 6 - - - 1 6 - o - 1 4 - - - 1 4 o - - 1 10 - - o 1 10 - o o 1 8 - - o 1 8 o - o 1 9 - o - 1 9 o o - 1 7 - o o 1 7 o o o 1 5 o - - 1 5 o o - 1 11 o - o 1 11 o o o 1 3 o o - 1 3 o o o 2 7 o o o 2 7 o + o 2 10 - o o 2 10 o o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 2 11 o o o 2 11 + o o 2 6 - o o 2 6 o o o 2 8 o - o 2 8 o o o 2 9 o o o 2 9 o + o 3 10 - - o 3 10 - o o 3 8 - - o 3 8 o - o 3 6 - - o 3 6 - o o 3 4 - - o 3 4 o - o 3 7 - o o 3 7 o o o 3 9 - o o 3 9 o o o 3 11 o - o 3 11 o o o 3 5 o - o 3 5 o o o 4 9 o + o 5 6 - o o 7 8 o - o 10 11 + o o 
KNdTe4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted T-shaped geometry to one K(2) and two equivalent Nd(1) atoms. The K(1)-K(2) bond length is 4.66 Å. There is one shorter (4.47 Å) and one longer (4.54 Å) K(1)-Nd(1) bond length. In the second K site, K(2) is bonded in a distorted T-shaped geometry to one K(1) and two equivalent Nd(2) atoms. There is one shorter (4.47 Å) and one longer (4.54 Å) K(2)-Nd(2) bond length. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent K(1), one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), one Te(7), and one Te(8) atom to form distorted corner-sharing NdK2Te8 hexagonal bipyramids. The Nd(1)-Te(1) bond length is 3.36 Å. The Nd(1)-Te(2) bond length is 3.36 Å. The Nd(1)-Te(3) bond length is 3.36 Å. The Nd(1)-Te(4) bond length is 3.36 Å. The Nd(1)-Te(5) bond length is 3.36 Å. The Nd(1)-Te(6) bond length is 3.36 Å. The Nd(1)-Te(7) bond length is 3.36 Å. The Nd(1)-Te(8) bond length is 3.36 Å. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to two equivalent K(2), two equivalent Te(1), two equivalent Te(2), two equivalent Te(3), two equivalent Te(4), two equivalent Te(5), two equivalent Te(6), two equivalent Te(7), and two equivalent Te(8) atoms. There is one shorter (3.38 Å) and one longer (3.75 Å) Nd(2)-Te(1) bond length. There is one shorter (3.36 Å) and one longer (3.73 Å) Nd(2)-Te(2) bond length. There is one shorter (3.40 Å) and one longer (3.73 Å) Nd(2)-Te(3) bond length. There is one shorter (3.36 Å) and one longer (3.73 Å) Nd(2)-Te(4) bond length. There is one shorter (3.40 Å) and one longer (3.73 Å) Nd(2)-Te(5) bond length. There is one shorter (3.38 Å) and one longer (3.71 Å) Nd(2)-Te(6) bond length. There is one shorter (3.38 Å) and one longer (3.75 Å) Nd(2)-Te(7) bond length. There is one shorter (3.38 Å) and one longer (3.71 Å) Nd(2)-Te(8) bond length. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(6) atom. The Te(1)-Te(6) bond length is 0.38 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(3) atom. The Te(2)-Te(3) bond length is 0.38 Å. In the third Te site, Te(3) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(2) atom. In the fourth Te site, Te(4) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(5) atom. The Te(4)-Te(5) bond length is 0.38 Å. In the fifth Te site, Te(5) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(4) atom. In the sixth Te site, Te(6) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(1) atom. In the seventh Te site, Te(7) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(8) atom. The Te(7)-Te(8) bond length is 0.38 Å. In the eighth Te site, Te(8) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Nd(2), and one Te(7) atom.