The compound described by MgTm4S7 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(7) atoms to form MgS6 octahedra that share  a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Tm(4)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, and edges with three equivalent Tm(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-55°. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. In the second Tm site, Tm(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. In the third Tm site, Tm(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form TmS6 octahedra that share  a cornercorner with one Mg(1)S6 octahedra,  a cornercorner with one Tm(4)S6 octahedra, and edges with two equivalent Tm(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the fourth Tm site, Tm(4) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms to form TmS6 octahedra that share  a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Mg(1)S6 octahedra, edges with two equivalent Tm(4)S6 octahedra, and edges with three equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Tm(2), and two equivalent Tm(4) atoms to form STm4Mg trigonal bipyramids that share  a cornercorner with one S(5)Tm3Mg tetrahedra, corners with four equivalent S(6)Tm4 tetrahedra, corners with two equivalent S(3)Tm5 trigonal bipyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(6)Tm4 tetrahedra,  an edgeedge with one S(4)Tm5 trigonal bipyramid, edges with two equivalent S(2)Tm3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Tm4Mg trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Mg(1), one Tm(4), and two equivalent Tm(1) atoms to form STm3Mg2 trigonal bipyramids that share  a cornercorner with one S(6)Tm4 tetrahedra, corners with four equivalent S(5)Tm3Mg tetrahedra, corners with two equivalent S(3)Tm5 trigonal bipyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(5)Tm3Mg tetrahedra,  an edgeedge with one S(3)Tm5 trigonal bipyramid, edges with two equivalent S(2)Tm3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Tm4Mg trigonal bipyramids. In the third S site, S(3) is bonded to one Tm(2), two equivalent Tm(1), and two equivalent Tm(3) atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent S(5)Tm3Mg tetrahedra, corners with two equivalent S(2)Tm3Mg2 trigonal bipyramids, corners with two equivalent S(1)Tm4Mg trigonal bipyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(5)Tm3Mg tetrahedra, edges with two equivalent S(6)Tm4 tetrahedra,  an edgeedge with one S(2)Tm3Mg2 trigonal bipyramid, edges with two equivalent S(3)Tm5 trigonal bipyramids, and edges with three equivalent S(4)Tm5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Tm(1), two equivalent Tm(2), and two equivalent Tm(3) atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent S(6)Tm4 tetrahedra, corners with two equivalent S(2)Tm3Mg2 trigonal bipyramids, corners with two equivalent S(1)Tm4Mg trigonal bipyramids, corners with two equivalent S(3)Tm5 trigonal bipyramids,  an edgeedge with one S(6)Tm4 tetrahedra, edges with two equivalent S(5)Tm3Mg tetrahedra,  an edgeedge with one S(1)Tm4Mg trigonal bipyramid, edges with two equivalent S(4)Tm5 trigonal bipyramids, and edges with three equivalent S(3)Tm5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Mg(1), one Tm(3), and two equivalent Tm(1) atoms to form distorted STm3Mg tetrahedra that share  a cornercorner with one S(6)Tm4 tetrahedra, corners with two equivalent S(5)Tm3Mg tetrahedra,  a cornercorner with one S(1)Tm4Mg trigonal bipyramid, corners with four equivalent S(2)Tm3Mg2 trigonal bipyramids, corners with four equivalent S(3)Tm5 trigonal bipyramids,  an edgeedge with one S(2)Tm3Mg2 trigonal bipyramid,  an edgeedge with one S(3)Tm5 trigonal bipyramid, and edges with two equivalent S(4)Tm5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Tm(3), one Tm(4), and two equivalent Tm(2) atoms to form STm4 tetrahedra that share  a cornercorner with one S(5)Tm3Mg tetrahedra, corners with two equivalent S(6)Tm4 tetrahedra,  a cornercorner with one S(2)Tm3Mg2 trigonal bipyramid, corners with four equivalent S(1)Tm4Mg trigonal bipyramids, corners with four equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(1)Tm4Mg trigonal bipyramid,  an edgeedge with one S(4)Tm5 trigonal bipyramid, and edges with two equivalent S(3)Tm5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Tm(4) atoms. is represented by the CIF card [CIF]
data_Tm4MgS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.516
_cell_length_b   6.516
_cell_length_c   11.384
_cell_angle_alpha   75.837
_cell_angle_beta   75.837
_cell_angle_gamma   33.526
_symmetry_Int_Tables_number   1
_cell_volume   258.131
_cell_formula_units_Z   1
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  0.693  0.693  0.203  1.0
  Tm  Tm1  1  0.306  0.306  0.803  1.0
  Tm  Tm2  1  1.000  1.000  0.005  1.0
  Tm  Tm3  1  0.114  0.114  0.569  1.0
  Mg  Mg4  1  0.886  0.886  0.421  1.0
  S  S5  1  0.743  0.743  0.642  1.0
  S  S6  1  0.265  0.265  0.353  1.0
  S  S7  1  0.339  0.339  0.050  1.0
  S  S8  1  0.660  0.660  0.949  1.0
  S  S9  1  0.037  0.037  0.222  1.0
  S  S10  1  0.962  0.962  0.785  1.0
  S  S11  1  0.496  0.496  0.499  1.0
[/CIF]
.
The compound described by MgTm4S7 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(7) atoms to form MgS6 octahedra that share  a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Tm(4)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, and edges with three equivalent Tm(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-55°. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. In the second Tm site, Tm(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. In the third Tm site, Tm(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form TmS6 octahedra that share  a cornercorner with one Mg(1)S6 octahedra,  a cornercorner with one Tm(4)S6 octahedra, and edges with two equivalent Tm(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the fourth Tm site, Tm(4) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms to form TmS6 octahedra that share  a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Mg(1)S6 octahedra, edges with two equivalent Tm(4)S6 octahedra, and edges with three equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Tm(2), and two equivalent Tm(4) atoms to form STm4Mg trigonal bipyramids that share  a cornercorner with one S(5)Tm3Mg tetrahedra, corners with four equivalent S(6)Tm4 tetrahedra, corners with two equivalent S(3)Tm5 trigonal bipyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(6)Tm4 tetrahedra,  an edgeedge with one S(4)Tm5 trigonal bipyramid, edges with two equivalent S(2)Tm3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Tm4Mg trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Mg(1), one Tm(4), and two equivalent Tm(1) atoms to form STm3Mg2 trigonal bipyramids that share  a cornercorner with one S(6)Tm4 tetrahedra, corners with four equivalent S(5)Tm3Mg tetrahedra, corners with two equivalent S(3)Tm5 trigonal bipyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(5)Tm3Mg tetrahedra,  an edgeedge with one S(3)Tm5 trigonal bipyramid, edges with two equivalent S(2)Tm3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Tm4Mg trigonal bipyramids. In the third S site, S(3) is bonded to one Tm(2), two equivalent Tm(1), and two equivalent Tm(3) atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent S(5)Tm3Mg tetrahedra, corners with two equivalent S(2)Tm3Mg2 trigonal bipyramids, corners with two equivalent S(1)Tm4Mg trigonal bipyramids, corners with two equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(5)Tm3Mg tetrahedra, edges with two equivalent S(6)Tm4 tetrahedra,  an edgeedge with one S(2)Tm3Mg2 trigonal bipyramid, edges with two equivalent S(3)Tm5 trigonal bipyramids, and edges with three equivalent S(4)Tm5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Tm(1), two equivalent Tm(2), and two equivalent Tm(3) atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent S(6)Tm4 tetrahedra, corners with two equivalent S(2)Tm3Mg2 trigonal bipyramids, corners with two equivalent S(1)Tm4Mg trigonal bipyramids, corners with two equivalent S(3)Tm5 trigonal bipyramids,  an edgeedge with one S(6)Tm4 tetrahedra, edges with two equivalent S(5)Tm3Mg tetrahedra,  an edgeedge with one S(1)Tm4Mg trigonal bipyramid, edges with two equivalent S(4)Tm5 trigonal bipyramids, and edges with three equivalent S(3)Tm5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Mg(1), one Tm(3), and two equivalent Tm(1) atoms to form distorted STm3Mg tetrahedra that share  a cornercorner with one S(6)Tm4 tetrahedra, corners with two equivalent S(5)Tm3Mg tetrahedra,  a cornercorner with one S(1)Tm4Mg trigonal bipyramid, corners with four equivalent S(2)Tm3Mg2 trigonal bipyramids, corners with four equivalent S(3)Tm5 trigonal bipyramids,  an edgeedge with one S(2)Tm3Mg2 trigonal bipyramid,  an edgeedge with one S(3)Tm5 trigonal bipyramid, and edges with two equivalent S(4)Tm5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Tm(3), one Tm(4), and two equivalent Tm(2) atoms to form STm4 tetrahedra that share  a cornercorner with one S(5)Tm3Mg tetrahedra, corners with two equivalent S(6)Tm4 tetrahedra,  a cornercorner with one S(2)Tm3Mg2 trigonal bipyramid, corners with four equivalent S(1)Tm4Mg trigonal bipyramids, corners with four equivalent S(4)Tm5 trigonal bipyramids,  an edgeedge with one S(1)Tm4Mg trigonal bipyramid,  an edgeedge with one S(4)Tm5 trigonal bipyramid, and edges with two equivalent S(3)Tm5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Tm(4) atoms. is represented by the CIF card [CIF]
data_Tm4MgS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.516
_cell_length_b   6.516
_cell_length_c   11.384
_cell_angle_alpha   75.837
_cell_angle_beta   75.837
_cell_angle_gamma   33.526
_symmetry_Int_Tables_number   1
_cell_volume   258.131
_cell_formula_units_Z   1
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  0.693  0.693  0.203  1.0
  Tm  Tm1  1  0.306  0.306  0.803  1.0
  Tm  Tm2  1  1.000  1.000  0.005  1.0
  Tm  Tm3  1  0.114  0.114  0.569  1.0
  Mg  Mg4  1  0.886  0.886  0.421  1.0
  S  S5  1  0.743  0.743  0.642  1.0
  S  S6  1  0.265  0.265  0.353  1.0
  S  S7  1  0.339  0.339  0.050  1.0
  S  S8  1  0.660  0.660  0.949  1.0
  S  S9  1  0.037  0.037  0.222  1.0
  S  S10  1  0.962  0.962  0.785  1.0
  S  S11  1  0.496  0.496  0.499  1.0
[/CIF]
.