The crystal structure described by Tm3InS6 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Tm site, Tm(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Tm site, Tm(3) is bonded to one S(3), one S(4), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form distorted TmS7 pentagonal bipyramids that share edges with two equivalent In(1)S6 octahedra and edges with two equivalent Tm(3)S7 pentagonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Tm(3)S7 pentagonal bipyramids. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(3) atoms. There are six inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to one Tm(2), two equivalent Tm(1), and two equivalent Tm(3) atoms. In the second S site, S(6) is bonded to one Tm(1), one Tm(2), one Tm(3), and two equivalent In(1) atoms to form STm3In2 trigonal bipyramids that share  a cornercorner with one S(4)Tm5 trigonal bipyramid, corners with four equivalent S(6)Tm3In2 trigonal bipyramids, corners with three equivalent S(3)Tm3In trigonal pyramids, edges with four equivalent S(2)Tm4In square pyramids,  an edgeedge with one S(6)Tm3In2 trigonal bipyramid, and edges with two equivalent S(4)Tm5 trigonal bipyramids. In the third S site, S(1) is bonded in a 4-coordinate geometry to one Tm(1), two equivalent Tm(2), and one In(2) atom. In the fourth S site, S(2) is bonded to two equivalent Tm(2), two equivalent Tm(3), and one In(1) atom to form STm4In square pyramids that share  a cornercorner with one S(2)Tm4In square pyramid, corners with four equivalent S(4)Tm5 trigonal bipyramids, corners with two equivalent S(3)Tm3In trigonal pyramids, edges with two equivalent S(2)Tm4In square pyramids,  an edgeedge with one S(4)Tm5 trigonal bipyramid, and edges with four equivalent S(6)Tm3In2 trigonal bipyramids. In the fifth S site, S(3) is bonded to one Tm(3), two equivalent Tm(1), and one In(2) atom to form distorted STm3In trigonal pyramids that share corners with two equivalent S(2)Tm4In square pyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids, corners with three equivalent S(6)Tm3In2 trigonal bipyramids, corners with three equivalent S(3)Tm3In trigonal pyramids, and  a faceface with one S(4)Tm5 trigonal bipyramid. In the sixth S site, S(4) is bonded to one Tm(3), two equivalent Tm(1), and two equivalent Tm(2) atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent S(2)Tm4In square pyramids,  a cornercorner with one S(6)Tm3In2 trigonal bipyramid, corners with two equivalent S(3)Tm3In trigonal pyramids,  an edgeedge with one S(2)Tm4In square pyramid, edges with two equivalent S(6)Tm3In2 trigonal bipyramids, edges with two equivalent S(4)Tm5 trigonal bipyramids, and  a faceface with one S(3)Tm3In trigonal pyramid. is represented by the CIF card [CIF]
data_Tm3InS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.823
_cell_length_b   13.259
_cell_length_c   16.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   836.308
_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
  Tm  Tm0  1  0.254  0.036  0.776  1.0
  Tm  Tm1  1  0.254  0.964  0.224  1.0
  Tm  Tm2  1  0.746  0.464  0.276  1.0
  Tm  Tm3  1  0.746  0.536  0.724  1.0
  Tm  Tm4  1  0.265  0.246  0.611  1.0
  Tm  Tm5  1  0.265  0.754  0.389  1.0
  Tm  Tm6  1  0.735  0.254  0.111  1.0
  Tm  Tm7  1  0.735  0.746  0.889  1.0
  Tm  Tm8  1  0.748  0.309  0.856  1.0
  Tm  Tm9  1  0.748  0.691  0.144  1.0
  Tm  Tm10  1  0.252  0.191  0.356  1.0
  Tm  Tm11  1  0.252  0.809  0.644  1.0
  In  In12  1  0.753  0.000  0.500  1.0
  In  In13  1  0.247  0.500  0.000  1.0
  In  In14  1  0.391  0.500  0.500  1.0
  In  In15  1  0.609  0.000  0.000  1.0
  S  S16  1  0.770  0.396  0.595  1.0
  S  S17  1  0.770  0.604  0.405  1.0
  S  S18  1  0.230  0.104  0.095  1.0
  S  S19  1  0.230  0.896  0.905  1.0
  S  S20  1  0.247  0.306  0.980  1.0
  S  S21  1  0.247  0.694  0.020  1.0
  S  S22  1  0.753  0.194  0.480  1.0
  S  S23  1  0.753  0.806  0.520  1.0
  S  S24  1  0.751  0.108  0.883  1.0
  S  S25  1  0.751  0.892  0.117  1.0
  S  S26  1  0.249  0.392  0.383  1.0
  S  S27  1  0.249  0.608  0.617  1.0
  S  S28  1  0.760  0.179  0.717  1.0
  S  S29  1  0.760  0.821  0.283  1.0
  S  S30  1  0.240  0.321  0.217  1.0
  S  S31  1  0.240  0.679  0.783  1.0
  S  S32  1  0.249  0.384  0.756  1.0
  S  S33  1  0.249  0.616  0.244  1.0
  S  S34  1  0.751  0.116  0.256  1.0
  S  S35  1  0.751  0.884  0.744  1.0
  S  S36  1  0.254  0.021  0.607  1.0
  S  S37  1  0.254  0.979  0.393  1.0
  S  S38  1  0.746  0.479  0.107  1.0
  S  S39  1  0.746  0.521  0.893  1.0
[/CIF]
.
The crystal structure described by Tm3InS6 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Tm site, Tm(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Tm site, Tm(3) is bonded to one S(3), one S(4), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form distorted TmS7 pentagonal bipyramids that share edges with two equivalent In(1)S6 octahedra and edges with two equivalent Tm(3)S7 pentagonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Tm(3)S7 pentagonal bipyramids. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(3) atoms. There are six inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to one Tm(2), two equivalent Tm(1), and two equivalent Tm(3) atoms. In the second S site, S(6) is bonded to one Tm(1), one Tm(2), one Tm(3), and two equivalent In(1) atoms to form STm3In2 trigonal bipyramids that share  a cornercorner with one S(4)Tm5 trigonal bipyramid, corners with four equivalent S(6)Tm3In2 trigonal bipyramids, corners with three equivalent S(3)Tm3In trigonal pyramids, edges with four equivalent S(2)Tm4In square pyramids,  an edgeedge with one S(6)Tm3In2 trigonal bipyramid, and edges with two equivalent S(4)Tm5 trigonal bipyramids. In the third S site, S(1) is bonded in a 4-coordinate geometry to one Tm(1), two equivalent Tm(2), and one In(2) atom. In the fourth S site, S(2) is bonded to two equivalent Tm(2), two equivalent Tm(3), and one In(1) atom to form STm4In square pyramids that share  a cornercorner with one S(2)Tm4In square pyramid, corners with four equivalent S(4)Tm5 trigonal bipyramids, corners with two equivalent S(3)Tm3In trigonal pyramids, edges with two equivalent S(2)Tm4In square pyramids,  an edgeedge with one S(4)Tm5 trigonal bipyramid, and edges with four equivalent S(6)Tm3In2 trigonal bipyramids. In the fifth S site, S(3) is bonded to one Tm(3), two equivalent Tm(1), and one In(2) atom to form distorted STm3In trigonal pyramids that share corners with two equivalent S(2)Tm4In square pyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids, corners with three equivalent S(6)Tm3In2 trigonal bipyramids, corners with three equivalent S(3)Tm3In trigonal pyramids, and  a faceface with one S(4)Tm5 trigonal bipyramid. In the sixth S site, S(4) is bonded to one Tm(3), two equivalent Tm(1), and two equivalent Tm(2) atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent S(2)Tm4In square pyramids,  a cornercorner with one S(6)Tm3In2 trigonal bipyramid, corners with two equivalent S(3)Tm3In trigonal pyramids,  an edgeedge with one S(2)Tm4In square pyramid, edges with two equivalent S(6)Tm3In2 trigonal bipyramids, edges with two equivalent S(4)Tm5 trigonal bipyramids, and  a faceface with one S(3)Tm3In trigonal pyramid. is represented by the CIF card [CIF]
data_Tm3InS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.823
_cell_length_b   13.259
_cell_length_c   16.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   836.308
_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
  Tm  Tm0  1  0.254  0.036  0.776  1.0
  Tm  Tm1  1  0.254  0.964  0.224  1.0
  Tm  Tm2  1  0.746  0.464  0.276  1.0
  Tm  Tm3  1  0.746  0.536  0.724  1.0
  Tm  Tm4  1  0.265  0.246  0.611  1.0
  Tm  Tm5  1  0.265  0.754  0.389  1.0
  Tm  Tm6  1  0.735  0.254  0.111  1.0
  Tm  Tm7  1  0.735  0.746  0.889  1.0
  Tm  Tm8  1  0.748  0.309  0.856  1.0
  Tm  Tm9  1  0.748  0.691  0.144  1.0
  Tm  Tm10  1  0.252  0.191  0.356  1.0
  Tm  Tm11  1  0.252  0.809  0.644  1.0
  In  In12  1  0.753  0.000  0.500  1.0
  In  In13  1  0.247  0.500  0.000  1.0
  In  In14  1  0.391  0.500  0.500  1.0
  In  In15  1  0.609  0.000  0.000  1.0
  S  S16  1  0.770  0.396  0.595  1.0
  S  S17  1  0.770  0.604  0.405  1.0
  S  S18  1  0.230  0.104  0.095  1.0
  S  S19  1  0.230  0.896  0.905  1.0
  S  S20  1  0.247  0.306  0.980  1.0
  S  S21  1  0.247  0.694  0.020  1.0
  S  S22  1  0.753  0.194  0.480  1.0
  S  S23  1  0.753  0.806  0.520  1.0
  S  S24  1  0.751  0.108  0.883  1.0
  S  S25  1  0.751  0.892  0.117  1.0
  S  S26  1  0.249  0.392  0.383  1.0
  S  S27  1  0.249  0.608  0.617  1.0
  S  S28  1  0.760  0.179  0.717  1.0
  S  S29  1  0.760  0.821  0.283  1.0
  S  S30  1  0.240  0.321  0.217  1.0
  S  S31  1  0.240  0.679  0.783  1.0
  S  S32  1  0.249  0.384  0.756  1.0
  S  S33  1  0.249  0.616  0.244  1.0
  S  S34  1  0.751  0.116  0.256  1.0
  S  S35  1  0.751  0.884  0.744  1.0
  S  S36  1  0.254  0.021  0.607  1.0
  S  S37  1  0.254  0.979  0.393  1.0
  S  S38  1  0.746  0.479  0.107  1.0
  S  S39  1  0.746  0.521  0.893  1.0
[/CIF]
.