The compound described by Mg1Mo6S8 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(11), one S(2), one S(3), and one S(6) atom to form distorted MgS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mo(2)S5 square pyramids, corners with two equivalent Mo(4)S5 square pyramids, corners with two equivalent Mo(8)S5 square pyramids, and  an edgeedge with one Mo(5)S5 square pyramid. In the second Mg site, Mg(2) is bonded to one S(12), one S(13), one S(4), and one S(9) atom to form distorted MgS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Mo(10)S5 square pyramids, corners with two equivalent Mo(11)S5 square pyramids, corners with three equivalent Mo(3)S5 square pyramids, and  an edgeedge with one Mo(7)S5 square pyramid. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(15), one S(3), one S(4), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(16), one S(2), one S(5), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mg(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(12), one S(4), one S(5), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with three equivalent Mg(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(11), one S(3), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid, corners with two equivalent Mg(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(14), one S(2), one S(3), and one S(6) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid,  an edgeedge with one Mo(9)S5 square pyramid, and  an edgeedge with one Mg(1)S4 trigonal pyramid. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(13), one S(2), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the seventh Mo site, Mo(7) is bonded to one S(12), one S(15), one S(4), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Mg(2)S4 trigonal pyramid. In the eighth Mo site, Mo(8) is bonded to one S(11), one S(14), one S(15), one S(3), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mg(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the ninth Mo site, Mo(9) is bonded to one S(10), one S(14), one S(16), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the tenth Mo site, Mo(10) is bonded to one S(12), one S(13), one S(16), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Mg(2)S4 trigonal pyramids,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the eleventh Mo site, Mo(11) is bonded to one S(1), one S(11), one S(12), one S(15), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid, corners with two equivalent Mg(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the twelfth Mo site, Mo(12) is bonded to one S(10), one S(13), one S(14), one S(16), and one S(2) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(3), and one Mo(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(12), one Mo(2), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(4), one Mo(5), and one Mo(8) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mg(2), one Mo(1), one Mo(3), and one Mo(7) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(3), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(2), one Mo(5), and one Mo(9) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(4), one Mo(7), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(6), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(11), one Mo(3), one Mo(4), and one Mo(7) atom. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(5), one Mo(6), and one Mo(9) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(11), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(10), one Mo(11), one Mo(3), and one Mo(7) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Mg(2), one Mo(10), one Mo(12), and one Mo(6) atom. In the fourteenth S site, S(14) is bonded in a distorted rectangular see-saw-like geometry to one Mo(12), one Mo(5), one Mo(8), and one Mo(9) atom. In the fifteenth S site, S(15) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(7), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(12), one Mo(2), and one Mo(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.544
_cell_length_b   6.560
_cell_length_c   13.103
_cell_angle_alpha   93.594
_cell_angle_beta   93.146
_cell_angle_gamma   93.567
_symmetry_Int_Tables_number   1
_cell_volume   559.326
_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
  Mg  Mg0  1  0.107  0.928  0.983  1.0
  Mg  Mg1  1  0.965  0.107  0.464  1.0
  Mo  Mo2  1  0.593  0.782  0.226  1.0
  Mo  Mo3  1  0.592  0.780  0.726  1.0
  Mo  Mo4  1  0.453  0.591  0.390  1.0
  Mo  Mo5  1  0.224  0.548  0.205  1.0
  Mo  Mo6  1  0.454  0.589  0.888  1.0
  Mo  Mo7  1  0.216  0.550  0.704  1.0
  Mo  Mo8  1  0.777  0.455  0.294  1.0
  Mo  Mo9  1  0.550  0.409  0.111  1.0
  Mo  Mo10  1  0.784  0.450  0.796  1.0
  Mo  Mo11  1  0.548  0.409  0.611  1.0
  Mo  Mo12  1  0.410  0.219  0.274  1.0
  Mo  Mo13  1  0.411  0.222  0.774  1.0
  S  S14  1  0.275  0.865  0.312  1.0
  S  S15  1  0.270  0.869  0.810  1.0
  S  S16  1  0.381  0.728  0.067  1.0
  S  S17  1  0.785  0.785  0.392  1.0
  S  S18  1  0.380  0.725  0.568  1.0
  S  S19  1  0.784  0.785  0.893  1.0
  S  S20  1  0.868  0.625  0.136  1.0
  S  S21  1  0.865  0.619  0.639  1.0
  S  S22  1  0.134  0.380  0.364  1.0
  S  S23  1  0.135  0.380  0.862  1.0
  S  S24  1  0.215  0.215  0.109  1.0
  S  S25  1  0.620  0.271  0.434  1.0
  S  S26  1  0.215  0.215  0.608  1.0
  S  S27  1  0.622  0.274  0.933  1.0
  S  S28  1  0.725  0.136  0.189  1.0
  S  S29  1  0.729  0.133  0.689  1.0
[/CIF]
.
The compound described by Mg1Mo6S8 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(11), one S(2), one S(3), and one S(6) atom to form distorted MgS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mo(2)S5 square pyramids, corners with two equivalent Mo(4)S5 square pyramids, corners with two equivalent Mo(8)S5 square pyramids, and  an edgeedge with one Mo(5)S5 square pyramid. In the second Mg site, Mg(2) is bonded to one S(12), one S(13), one S(4), and one S(9) atom to form distorted MgS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Mo(10)S5 square pyramids, corners with two equivalent Mo(11)S5 square pyramids, corners with three equivalent Mo(3)S5 square pyramids, and  an edgeedge with one Mo(7)S5 square pyramid. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(15), one S(3), one S(4), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(16), one S(2), one S(5), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mg(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(12), one S(4), one S(5), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with three equivalent Mg(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(11), one S(3), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid, corners with two equivalent Mg(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(14), one S(2), one S(3), and one S(6) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid,  an edgeedge with one Mo(9)S5 square pyramid, and  an edgeedge with one Mg(1)S4 trigonal pyramid. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(13), one S(2), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the seventh Mo site, Mo(7) is bonded to one S(12), one S(15), one S(4), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Mg(2)S4 trigonal pyramid. In the eighth Mo site, Mo(8) is bonded to one S(11), one S(14), one S(15), one S(3), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mg(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the ninth Mo site, Mo(9) is bonded to one S(10), one S(14), one S(16), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the tenth Mo site, Mo(10) is bonded to one S(12), one S(13), one S(16), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Mg(2)S4 trigonal pyramids,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the eleventh Mo site, Mo(11) is bonded to one S(1), one S(11), one S(12), one S(15), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid, corners with two equivalent Mg(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the twelfth Mo site, Mo(12) is bonded to one S(10), one S(13), one S(14), one S(16), and one S(2) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Mg(1)S4 trigonal pyramid,  a cornercorner with one Mg(2)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(3), and one Mo(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(12), one Mo(2), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(4), one Mo(5), and one Mo(8) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mg(2), one Mo(1), one Mo(3), and one Mo(7) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(3), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(2), one Mo(5), and one Mo(9) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(4), one Mo(7), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(6), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(11), one Mo(3), one Mo(4), and one Mo(7) atom. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(5), one Mo(6), and one Mo(9) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(11), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(10), one Mo(11), one Mo(3), and one Mo(7) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Mg(2), one Mo(10), one Mo(12), and one Mo(6) atom. In the fourteenth S site, S(14) is bonded in a distorted rectangular see-saw-like geometry to one Mo(12), one Mo(5), one Mo(8), and one Mo(9) atom. In the fifteenth S site, S(15) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(7), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(12), one Mo(2), and one Mo(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.544
_cell_length_b   6.560
_cell_length_c   13.103
_cell_angle_alpha   93.594
_cell_angle_beta   93.146
_cell_angle_gamma   93.567
_symmetry_Int_Tables_number   1
_cell_volume   559.326
_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
  Mg  Mg0  1  0.107  0.928  0.983  1.0
  Mg  Mg1  1  0.965  0.107  0.464  1.0
  Mo  Mo2  1  0.593  0.782  0.226  1.0
  Mo  Mo3  1  0.592  0.780  0.726  1.0
  Mo  Mo4  1  0.453  0.591  0.390  1.0
  Mo  Mo5  1  0.224  0.548  0.205  1.0
  Mo  Mo6  1  0.454  0.589  0.888  1.0
  Mo  Mo7  1  0.216  0.550  0.704  1.0
  Mo  Mo8  1  0.777  0.455  0.294  1.0
  Mo  Mo9  1  0.550  0.409  0.111  1.0
  Mo  Mo10  1  0.784  0.450  0.796  1.0
  Mo  Mo11  1  0.548  0.409  0.611  1.0
  Mo  Mo12  1  0.410  0.219  0.274  1.0
  Mo  Mo13  1  0.411  0.222  0.774  1.0
  S  S14  1  0.275  0.865  0.312  1.0
  S  S15  1  0.270  0.869  0.810  1.0
  S  S16  1  0.381  0.728  0.067  1.0
  S  S17  1  0.785  0.785  0.392  1.0
  S  S18  1  0.380  0.725  0.568  1.0
  S  S19  1  0.784  0.785  0.893  1.0
  S  S20  1  0.868  0.625  0.136  1.0
  S  S21  1  0.865  0.619  0.639  1.0
  S  S22  1  0.134  0.380  0.364  1.0
  S  S23  1  0.135  0.380  0.862  1.0
  S  S24  1  0.215  0.215  0.109  1.0
  S  S25  1  0.620  0.271  0.434  1.0
  S  S26  1  0.215  0.215  0.608  1.0
  S  S27  1  0.622  0.274  0.933  1.0
  S  S28  1  0.725  0.136  0.189  1.0
  S  S29  1  0.729  0.133  0.689  1.0
[/CIF]
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