The compound described by Tb3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Tb site, Tb(3) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted edge-sharing TbS5N octahedra. N(1) is bonded to one Tb(2), one Tb(3), and two equivalent Tb(1) atoms to form NTb4 tetrahedra that share corners with two equivalent S(3)Tb5 square pyramids, corners with two equivalent N(1)Tb4 tetrahedra, and edges with three equivalent S(3)Tb5 square pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Tb(1), two equivalent Tb(2), and two equivalent Tb(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Tb(1), two equivalent Tb(2), and three equivalent Tb(3) atoms. In the third S site, S(3) is bonded to two equivalent Tb(2) and three equivalent Tb(1) atoms to form STb5 square pyramids that share corners with two equivalent N(1)Tb4 tetrahedra, edges with four equivalent S(3)Tb5 square pyramids, and edges with three equivalent N(1)Tb4 tetrahedra. is represented by the CIF file [CIF]
data_Tb3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.841
_cell_length_b   11.979
_cell_length_c   12.899
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.496
_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
  Tb  Tb0  1  0.250  0.548  0.643  1.0
  Tb  Tb1  1  0.750  0.452  0.357  1.0
  Tb  Tb2  1  0.250  0.048  0.857  1.0
  Tb  Tb3  1  0.750  0.952  0.143  1.0
  Tb  Tb4  1  0.250  0.711  0.360  1.0
  Tb  Tb5  1  0.750  0.289  0.640  1.0
  Tb  Tb6  1  0.250  0.211  0.140  1.0
  Tb  Tb7  1  0.750  0.789  0.860  1.0
  Tb  Tb8  1  0.250  0.066  0.368  1.0
  Tb  Tb9  1  0.750  0.934  0.632  1.0
  Tb  Tb10  1  0.250  0.566  0.132  1.0
  Tb  Tb11  1  0.750  0.434  0.868  1.0
  S  S12  1  0.750  0.724  0.192  1.0
  S  S13  1  0.750  0.907  0.400  1.0
  S  S14  1  0.250  0.593  0.900  1.0
  S  S15  1  0.250  0.093  0.600  1.0
  S  S16  1  0.250  0.867  0.991  1.0
  S  S17  1  0.750  0.133  0.009  1.0
  S  S18  1  0.250  0.367  0.509  1.0
  S  S19  1  0.750  0.633  0.491  1.0
  S  S20  1  0.250  0.276  0.808  1.0
  S  S21  1  0.750  0.224  0.308  1.0
  S  S22  1  0.250  0.776  0.692  1.0
  S  S23  1  0.750  0.407  0.100  1.0
  N  N24  1  0.750  0.965  0.798  1.0
  N  N25  1  0.250  0.535  0.298  1.0
  N  N26  1  0.750  0.465  0.702  1.0
  N  N27  1  0.250  0.035  0.202  1.0
[/CIF]
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The compound described by Tb3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Tb site, Tb(3) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted edge-sharing TbS5N octahedra. N(1) is bonded to one Tb(2), one Tb(3), and two equivalent Tb(1) atoms to form NTb4 tetrahedra that share corners with two equivalent S(3)Tb5 square pyramids, corners with two equivalent N(1)Tb4 tetrahedra, and edges with three equivalent S(3)Tb5 square pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Tb(1), two equivalent Tb(2), and two equivalent Tb(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Tb(1), two equivalent Tb(2), and three equivalent Tb(3) atoms. In the third S site, S(3) is bonded to two equivalent Tb(2) and three equivalent Tb(1) atoms to form STb5 square pyramids that share corners with two equivalent N(1)Tb4 tetrahedra, edges with four equivalent S(3)Tb5 square pyramids, and edges with three equivalent N(1)Tb4 tetrahedra. is represented by the CIF file [CIF]
data_Tb3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.841
_cell_length_b   11.979
_cell_length_c   12.899
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.496
_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
  Tb  Tb0  1  0.250  0.548  0.643  1.0
  Tb  Tb1  1  0.750  0.452  0.357  1.0
  Tb  Tb2  1  0.250  0.048  0.857  1.0
  Tb  Tb3  1  0.750  0.952  0.143  1.0
  Tb  Tb4  1  0.250  0.711  0.360  1.0
  Tb  Tb5  1  0.750  0.289  0.640  1.0
  Tb  Tb6  1  0.250  0.211  0.140  1.0
  Tb  Tb7  1  0.750  0.789  0.860  1.0
  Tb  Tb8  1  0.250  0.066  0.368  1.0
  Tb  Tb9  1  0.750  0.934  0.632  1.0
  Tb  Tb10  1  0.250  0.566  0.132  1.0
  Tb  Tb11  1  0.750  0.434  0.868  1.0
  S  S12  1  0.750  0.724  0.192  1.0
  S  S13  1  0.750  0.907  0.400  1.0
  S  S14  1  0.250  0.593  0.900  1.0
  S  S15  1  0.250  0.093  0.600  1.0
  S  S16  1  0.250  0.867  0.991  1.0
  S  S17  1  0.750  0.133  0.009  1.0
  S  S18  1  0.250  0.367  0.509  1.0
  S  S19  1  0.750  0.633  0.491  1.0
  S  S20  1  0.250  0.276  0.808  1.0
  S  S21  1  0.750  0.224  0.308  1.0
  S  S22  1  0.250  0.776  0.692  1.0
  S  S23  1  0.750  0.407  0.100  1.0
  N  N24  1  0.750  0.965  0.798  1.0
  N  N25  1  0.250  0.535  0.298  1.0
  N  N26  1  0.750  0.465  0.702  1.0
  N  N27  1  0.250  0.035  0.202  1.0
[/CIF]
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