The material structure described by MgHo4S7 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 Ho(3)S6 octahedra, corners with two equivalent Ho(4)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, and edges with three equivalent Ho(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-55°. There are four inequivalent Ho sites. In the first Ho site, Ho(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 Ho site, Ho(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 Ho site, Ho(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form HoS6 octahedra that share  a cornercorner with one Mg(1)S6 octahedra,  a cornercorner with one Ho(4)S6 octahedra, and edges with two equivalent Ho(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the fourth Ho site, Ho(4) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms to form HoS6 octahedra that share  a cornercorner with one Ho(3)S6 octahedra, corners with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ho(4)S6 octahedra, and edges with three equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ho(2), and two equivalent Ho(4) atoms to form SHo4Mg trigonal bipyramids that share  a cornercorner with one S(5)Ho3Mg tetrahedra, corners with four equivalent S(6)Ho4 tetrahedra, corners with two equivalent S(3)Ho5 trigonal bipyramids, corners with two equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(6)Ho4 tetrahedra,  an edgeedge with one S(4)Ho5 trigonal bipyramid, edges with two equivalent S(2)Ho3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Ho4Mg trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Mg(1), one Ho(4), and two equivalent Ho(1) atoms to form SHo3Mg2 trigonal bipyramids that share  a cornercorner with one S(6)Ho4 tetrahedra, corners with four equivalent S(5)Ho3Mg tetrahedra, corners with two equivalent S(3)Ho5 trigonal bipyramids, corners with two equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(5)Ho3Mg tetrahedra,  an edgeedge with one S(3)Ho5 trigonal bipyramid, edges with two equivalent S(2)Ho3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Ho4Mg trigonal bipyramids. In the third S site, S(3) is bonded to one Ho(2), two equivalent Ho(1), and two equivalent Ho(3) atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent S(5)Ho3Mg tetrahedra, corners with two equivalent S(2)Ho3Mg2 trigonal bipyramids, corners with two equivalent S(1)Ho4Mg trigonal bipyramids, corners with two equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(5)Ho3Mg tetrahedra, edges with two equivalent S(6)Ho4 tetrahedra,  an edgeedge with one S(2)Ho3Mg2 trigonal bipyramid, edges with two equivalent S(3)Ho5 trigonal bipyramids, and edges with three equivalent S(4)Ho5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ho(1), two equivalent Ho(2), and two equivalent Ho(3) atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent S(6)Ho4 tetrahedra, corners with two equivalent S(2)Ho3Mg2 trigonal bipyramids, corners with two equivalent S(1)Ho4Mg trigonal bipyramids, corners with two equivalent S(3)Ho5 trigonal bipyramids,  an edgeedge with one S(6)Ho4 tetrahedra, edges with two equivalent S(5)Ho3Mg tetrahedra,  an edgeedge with one S(1)Ho4Mg trigonal bipyramid, edges with two equivalent S(4)Ho5 trigonal bipyramids, and edges with three equivalent S(3)Ho5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Mg(1), one Ho(3), and two equivalent Ho(1) atoms to form distorted SHo3Mg tetrahedra that share  a cornercorner with one S(6)Ho4 tetrahedra, corners with two equivalent S(5)Ho3Mg tetrahedra,  a cornercorner with one S(1)Ho4Mg trigonal bipyramid, corners with four equivalent S(2)Ho3Mg2 trigonal bipyramids, corners with four equivalent S(3)Ho5 trigonal bipyramids,  an edgeedge with one S(2)Ho3Mg2 trigonal bipyramid,  an edgeedge with one S(3)Ho5 trigonal bipyramid, and edges with two equivalent S(4)Ho5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Ho(3), one Ho(4), and two equivalent Ho(2) atoms to form SHo4 tetrahedra that share  a cornercorner with one S(5)Ho3Mg tetrahedra, corners with two equivalent S(6)Ho4 tetrahedra,  a cornercorner with one S(2)Ho3Mg2 trigonal bipyramid, corners with four equivalent S(1)Ho4Mg trigonal bipyramids, corners with four equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(1)Ho4Mg trigonal bipyramid,  an edgeedge with one S(4)Ho5 trigonal bipyramid, and edges with two equivalent S(3)Ho5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ho(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho4MgS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.566
_cell_length_b   6.566
_cell_length_c   11.456
_cell_angle_alpha   75.757
_cell_angle_beta   75.757
_cell_angle_gamma   33.580
_symmetry_Int_Tables_number   1
_cell_volume   264.033
_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
  Ho  Ho0  1  0.693  0.693  0.204  1.0
  Ho  Ho1  1  0.307  0.307  0.802  1.0
  Ho  Ho2  1  1.000  1.000  0.005  1.0
  Ho  Ho3  1  0.114  0.114  0.568  1.0
  Mg  Mg4  1  0.886  0.886  0.422  1.0
  S  S5  1  0.743  0.743  0.641  1.0
  S  S6  1  0.267  0.267  0.353  1.0
  S  S7  1  0.339  0.339  0.051  1.0
  S  S8  1  0.660  0.660  0.949  1.0
  S  S9  1  0.036  0.036  0.223  1.0
  S  S10  1  0.962  0.962  0.785  1.0
  S  S11  1  0.495  0.495  0.498  1.0
[/CIF]
.
The material structure described by MgHo4S7 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 Ho(3)S6 octahedra, corners with two equivalent Ho(4)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, and edges with three equivalent Ho(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-55°. There are four inequivalent Ho sites. In the first Ho site, Ho(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 Ho site, Ho(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 Ho site, Ho(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form HoS6 octahedra that share  a cornercorner with one Mg(1)S6 octahedra,  a cornercorner with one Ho(4)S6 octahedra, and edges with two equivalent Ho(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the fourth Ho site, Ho(4) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms to form HoS6 octahedra that share  a cornercorner with one Ho(3)S6 octahedra, corners with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ho(4)S6 octahedra, and edges with three equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ho(2), and two equivalent Ho(4) atoms to form SHo4Mg trigonal bipyramids that share  a cornercorner with one S(5)Ho3Mg tetrahedra, corners with four equivalent S(6)Ho4 tetrahedra, corners with two equivalent S(3)Ho5 trigonal bipyramids, corners with two equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(6)Ho4 tetrahedra,  an edgeedge with one S(4)Ho5 trigonal bipyramid, edges with two equivalent S(2)Ho3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Ho4Mg trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Mg(1), one Ho(4), and two equivalent Ho(1) atoms to form SHo3Mg2 trigonal bipyramids that share  a cornercorner with one S(6)Ho4 tetrahedra, corners with four equivalent S(5)Ho3Mg tetrahedra, corners with two equivalent S(3)Ho5 trigonal bipyramids, corners with two equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(5)Ho3Mg tetrahedra,  an edgeedge with one S(3)Ho5 trigonal bipyramid, edges with two equivalent S(2)Ho3Mg2 trigonal bipyramids, and edges with two equivalent S(1)Ho4Mg trigonal bipyramids. In the third S site, S(3) is bonded to one Ho(2), two equivalent Ho(1), and two equivalent Ho(3) atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent S(5)Ho3Mg tetrahedra, corners with two equivalent S(2)Ho3Mg2 trigonal bipyramids, corners with two equivalent S(1)Ho4Mg trigonal bipyramids, corners with two equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(5)Ho3Mg tetrahedra, edges with two equivalent S(6)Ho4 tetrahedra,  an edgeedge with one S(2)Ho3Mg2 trigonal bipyramid, edges with two equivalent S(3)Ho5 trigonal bipyramids, and edges with three equivalent S(4)Ho5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ho(1), two equivalent Ho(2), and two equivalent Ho(3) atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent S(6)Ho4 tetrahedra, corners with two equivalent S(2)Ho3Mg2 trigonal bipyramids, corners with two equivalent S(1)Ho4Mg trigonal bipyramids, corners with two equivalent S(3)Ho5 trigonal bipyramids,  an edgeedge with one S(6)Ho4 tetrahedra, edges with two equivalent S(5)Ho3Mg tetrahedra,  an edgeedge with one S(1)Ho4Mg trigonal bipyramid, edges with two equivalent S(4)Ho5 trigonal bipyramids, and edges with three equivalent S(3)Ho5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Mg(1), one Ho(3), and two equivalent Ho(1) atoms to form distorted SHo3Mg tetrahedra that share  a cornercorner with one S(6)Ho4 tetrahedra, corners with two equivalent S(5)Ho3Mg tetrahedra,  a cornercorner with one S(1)Ho4Mg trigonal bipyramid, corners with four equivalent S(2)Ho3Mg2 trigonal bipyramids, corners with four equivalent S(3)Ho5 trigonal bipyramids,  an edgeedge with one S(2)Ho3Mg2 trigonal bipyramid,  an edgeedge with one S(3)Ho5 trigonal bipyramid, and edges with two equivalent S(4)Ho5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Ho(3), one Ho(4), and two equivalent Ho(2) atoms to form SHo4 tetrahedra that share  a cornercorner with one S(5)Ho3Mg tetrahedra, corners with two equivalent S(6)Ho4 tetrahedra,  a cornercorner with one S(2)Ho3Mg2 trigonal bipyramid, corners with four equivalent S(1)Ho4Mg trigonal bipyramids, corners with four equivalent S(4)Ho5 trigonal bipyramids,  an edgeedge with one S(1)Ho4Mg trigonal bipyramid,  an edgeedge with one S(4)Ho5 trigonal bipyramid, and edges with two equivalent S(3)Ho5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ho(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho4MgS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.566
_cell_length_b   6.566
_cell_length_c   11.456
_cell_angle_alpha   75.757
_cell_angle_beta   75.757
_cell_angle_gamma   33.580
_symmetry_Int_Tables_number   1
_cell_volume   264.033
_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
  Ho  Ho0  1  0.693  0.693  0.204  1.0
  Ho  Ho1  1  0.307  0.307  0.802  1.0
  Ho  Ho2  1  1.000  1.000  0.005  1.0
  Ho  Ho3  1  0.114  0.114  0.568  1.0
  Mg  Mg4  1  0.886  0.886  0.422  1.0
  S  S5  1  0.743  0.743  0.641  1.0
  S  S6  1  0.267  0.267  0.353  1.0
  S  S7  1  0.339  0.339  0.051  1.0
  S  S8  1  0.660  0.660  0.949  1.0
  S  S9  1  0.036  0.036  0.223  1.0
  S  S10  1  0.962  0.962  0.785  1.0
  S  S11  1  0.495  0.495  0.498  1.0
[/CIF]
.