data_NaNd3GeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.3
_cell_length_b   10.3
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNd3GeS7
_chemical_formula_sum   'Na2 Nd6 Ge2 S14'
_cell_volume   538.71
_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
  Na  Na0  1  0.0  0.0  0.75  1.0
  Na  Na1  1  0.0  0.0  0.81  1.0
  Nd  Nd2  1  0.48  0.22  0.47  1.0
  Nd  Nd3  1  0.9  0.76  0.47  1.0
  Nd  Nd4  1  0.62  0.86  0.47  1.0
  Nd  Nd5  1  0.67  0.7  0.41  1.0
  Nd  Nd6  1  0.25  0.16  0.41  1.0
  Nd  Nd7  1  0.53  0.06  0.41  1.0
  Ge  Ge8  1  0.0  0.94  0.89  1.0
  Ge  Ge9  1  0.15  0.97  0.96  1.0
  S  S10  1  0.0  0.94  0.69  1.0
  S  S11  1  0.15  0.97  0.62  1.0
  S  S12  1  0.11  0.84  0.33  1.0
  S  S13  1  0.82  0.47  0.33  1.0
  S  S14  1  0.51  0.61  0.33  1.0
  S  S15  1  0.03  0.08  0.26  1.0
  S  S16  1  0.33  0.45  0.26  1.0
  S  S17  1  0.64  0.31  0.26  1.0
  S  S18  1  0.33  0.98  0.81  1.0
  S  S19  1  0.59  0.64  0.81  1.0
  S  S20  1  0.07  0.22  0.81  1.0
  S  S21  1  0.81  0.94  0.87  1.0
  S  S22  1  0.56  0.28  0.87  1.0
  S  S23  1  0.07  0.7  0.87  1.0

data_NaNd3GeS7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.87
_cell_length_b   10.3
_cell_length_c   10.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNd3GeS7
_chemical_formula_sum   'Na2 Nd6 Ge2 S14'
_cell_volume   538.71
_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
  Na  Na0  1  0.75  0.0  0.0  1.0
  Na  Na1  1  0.81  0.0  0.0  1.0
  Nd  Nd2  1  0.41  0.25  0.16  1.0
  Nd  Nd3  1  0.41  0.53  0.06  1.0
  Nd  Nd4  1  0.41  0.67  0.7  1.0
  Nd  Nd5  1  0.47  0.48  0.22  1.0
  Nd  Nd6  1  0.47  0.62  0.86  1.0
  Nd  Nd7  1  0.47  0.9  0.76  1.0
  Ge  Ge8  1  0.89  -0.0  0.94  1.0
  Ge  Ge9  1  0.96  0.15  0.97  1.0
  S  S10  1  0.26  0.03  0.08  1.0
  S  S11  1  0.26  0.33  0.45  1.0
  S  S12  1  0.26  0.64  0.31  1.0
  S  S13  1  0.33  0.11  0.84  1.0
  S  S14  1  0.33  0.51  0.61  1.0
  S  S15  1  0.33  0.82  0.47  1.0
  S  S16  1  0.62  0.15  0.97  1.0
  S  S17  1  0.69  -0.0  0.94  1.0
  S  S18  1  0.81  0.07  0.22  1.0
  S  S19  1  0.81  0.33  0.98  1.0
  S  S20  1  0.81  0.59  0.64  1.0
  S  S21  1  0.87  0.07  0.7  1.0
  S  S22  1  0.87  0.56  0.28  1.0
  S  S23  1  0.87  0.81  0.94  1.0

Na Na Nd Nd Nd Nd Nd Nd Ge Ge S S S S S S S S S S S S S S
NaNd3GeS7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 120 degrees geometry to one Na(2), one S(1), and one S(11) atom. The Na(1)-Na(2) bond length is 0.39 Å. The Na(1)-S(1) bond length is 0.68 Å. The Na(1)-S(11) bond length is 2.02 Å. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to one Na(1), one Ge(1), one Ge(2), one S(11), and one S(12) atom. The Na(2)-Ge(1) bond length is 0.74 Å. The Na(2)-Ge(2) bond length is 1.89 Å. The Na(2)-S(11) bond length is 1.99 Å. The Na(2)-S(12) bond length is 1.73 Å. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to one Nd(6), one S(13), one S(8), and one S(9) atom. The Nd(1)-Nd(6) bond length is 1.98 Å. The Nd(1)-S(13) bond length is 2.44 Å. The Nd(1)-S(8) bond length is 1.87 Å. The Nd(1)-S(9) bond length is 2.92 Å. In the second Nd site, Nd(2) is bonded in a 2-coordinate geometry to one S(1), one S(14), one S(3), and one S(4) atom. The Nd(2)-S(1) bond length is 2.09 Å. The Nd(2)-S(14) bond length is 3.20 Å. The Nd(2)-S(3) bond length is 2.13 Å. The Nd(2)-S(4) bond length is 2.78 Å. In the third Nd site, Nd(3) is bonded in a 5-coordinate geometry to one Nd(4), one Nd(6), one S(10), one S(12), and one S(5) atom. The Nd(3)-Nd(4) bond length is 1.98 Å. The Nd(3)-Nd(6) bond length is 2.67 Å. The Nd(3)-S(10) bond length is 2.89 Å. The Nd(3)-S(12) bond length is 2.91 Å. The Nd(3)-S(5) bond length is 2.41 Å. In the fourth Nd site, Nd(4) is bonded in a distorted single-bond geometry to one Nd(3), one S(10), and one S(5) atom. The Nd(4)-S(10) bond length is 2.44 Å. The Nd(4)-S(5) bond length is 1.46 Å. In the fifth Nd site, Nd(5) is bonded in a 2-coordinate geometry to one Ge(2), one S(2), one S(6), and one S(7) atom. The Nd(5)-Ge(2) bond length is 3.12 Å. The Nd(5)-S(2) bond length is 2.09 Å. The Nd(5)-S(6) bond length is 2.13 Å. The Nd(5)-S(7) bond length is 2.78 Å. In the sixth Nd site, Nd(6) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(3), one S(8), and one S(9) atom. The Nd(6)-S(8) bond length is 2.41 Å. The Nd(6)-S(9) bond length is 2.91 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a single-bond geometry to one Na(2) and one Ge(2) atom. The Ge(1)-Ge(2) bond length is 1.46 Å. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Na(2), one Nd(5), one Ge(1), one S(14), one S(2), one S(3), one S(6), and one S(9) atom. The Ge(2)-S(14) bond length is 2.59 Å. The Ge(2)-S(2) bond length is 2.00 Å. The Ge(2)-S(3) bond length is 2.48 Å. The Ge(2)-S(6) bond length is 2.64 Å. The Ge(2)-S(9) bond length is 2.11 Å. There are fourteen inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Na(1), one Nd(2), and one S(2) atom. The S(1)-S(2) bond length is 1.46 Å. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Nd(5), one Ge(2), one S(1), and one S(9) atom. The S(2)-S(9) bond length is 2.20 Å. In the third S site, S(3) is bonded in a 1-coordinate geometry to one Nd(2) and one Ge(2) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Nd(2) and one S(8) atom. The S(4)-S(8) bond length is 1.81 Å. In the fifth S site, S(5) is bonded in a single-bond geometry to one Nd(3), one Nd(4), and one S(7) atom. The S(5)-S(7) bond length is 1.81 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Nd(5) and one Ge(2) atom. In the seventh S site, S(7) is bonded in a distorted bent 120 degrees geometry to one Nd(5) and one S(5) atom. In the eighth S site, S(8) is bonded in a distorted single-bond geometry to one Nd(1), one Nd(6), and one S(4) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(6), one Ge(2), and one S(2) atom. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one Nd(3) and one Nd(4) atom. In the eleventh S site, S(11) is bonded in a 2-coordinate geometry to one Na(1) and one Na(2) atom. In the twelfth S site, S(12) is bonded in a distorted single-bond geometry to one Na(2) and one Nd(3) atom. In the thirteenth S site, S(13) is bonded in a distorted single-bond geometry to one Nd(1) atom. In the fourteenth S site, S(14) is bonded in a distorted L-shaped geometry to one Nd(2) and one Ge(2) atom.