The material described by FeMo2S4 crystallizes in the triclinic P1 space group. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Mo site, Mo(2) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Mo site, Mo(3) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Mo site, Mo(4) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fifth Mo site, Mo(5) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the eighth Mo site, Mo(8) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(10), one S(11), one S(13), one S(4), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(4)S6 octahedra,  a faceface with one Mo(4)S6 octahedra, and  a faceface with one Mo(7)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one S(12), one S(14), one S(3), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, edges with two equivalent Fe(3)S6 octahedra,  a faceface with one Mo(3)S6 octahedra, and  a faceface with one Mo(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Fe site, Fe(3) is bonded to one S(12), one S(15), one S(2), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra,  a faceface with one Mo(2)S6 octahedra, and  a faceface with one Mo(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(10), one S(11), one S(16), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. 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(3), one Mo(5), and one Fe(4) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Fe(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), and one Fe(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), and one Fe(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), one Fe(2), and one Fe(3) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), one Fe(1), and one Fe(4) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), one Fe(1), and one Fe(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), one Fe(2), and one Fe(3) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Mo(3), one Mo(5), one Mo(7), one Fe(2), and one Fe(3) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(6), one Mo(8), one Fe(1), and one Fe(4) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(5), one Mo(7), one Fe(1), and one Fe(4) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(6), one Mo(8), one Fe(2), and one Fe(3) atom. In the thirteenth S site, S(13) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Mo(5), one Mo(7), and one Fe(1) atom. In the fourteenth S site, S(14) is bonded in a distorted rectangular see-saw-like geometry to one Mo(4), one Mo(6), one Mo(8), and one Fe(2) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(5), one Mo(7), and one Fe(3) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(6), one Mo(8), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.211
_cell_length_b   5.945
_cell_length_c   6.561
_cell_angle_alpha   65.607
_cell_angle_beta   75.865
_cell_angle_gamma   89.986
_symmetry_Int_Tables_number   1
_cell_volume   109.894
_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
  Fe  Fe0  1  0.201  0.141  0.098  1.0
  Mo  Mo1  1  0.461  0.456  0.578  1.0
  Mo  Mo2  1  0.941  0.825  0.618  1.0
  S  S3  1  0.303  0.571  0.895  1.0
  S  S4  1  0.100  0.710  0.301  1.0
  S  S5  1  0.565  0.164  0.371  1.0
  S  S6  1  0.838  0.117  0.825  1.0
[/CIF]
.
The material described by FeMo2S4 crystallizes in the triclinic P1 space group. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Mo site, Mo(2) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Mo site, Mo(3) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Mo site, Mo(4) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fifth Mo site, Mo(5) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the eighth Mo site, Mo(8) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(10), one S(11), one S(13), one S(4), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(4)S6 octahedra,  a faceface with one Mo(4)S6 octahedra, and  a faceface with one Mo(7)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one S(12), one S(14), one S(3), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, edges with two equivalent Fe(3)S6 octahedra,  a faceface with one Mo(3)S6 octahedra, and  a faceface with one Mo(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Fe site, Fe(3) is bonded to one S(12), one S(15), one S(2), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra,  a faceface with one Mo(2)S6 octahedra, and  a faceface with one Mo(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(10), one S(11), one S(16), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. 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(3), one Mo(5), and one Fe(4) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Fe(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), and one Fe(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), and one Fe(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), one Fe(2), and one Fe(3) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), one Fe(1), and one Fe(4) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), one Fe(1), and one Fe(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), one Fe(2), and one Fe(3) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Mo(3), one Mo(5), one Mo(7), one Fe(2), and one Fe(3) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(6), one Mo(8), one Fe(1), and one Fe(4) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(5), one Mo(7), one Fe(1), and one Fe(4) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(6), one Mo(8), one Fe(2), and one Fe(3) atom. In the thirteenth S site, S(13) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Mo(5), one Mo(7), and one Fe(1) atom. In the fourteenth S site, S(14) is bonded in a distorted rectangular see-saw-like geometry to one Mo(4), one Mo(6), one Mo(8), and one Fe(2) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(5), one Mo(7), and one Fe(3) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(6), one Mo(8), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.211
_cell_length_b   5.945
_cell_length_c   6.561
_cell_angle_alpha   65.607
_cell_angle_beta   75.865
_cell_angle_gamma   89.986
_symmetry_Int_Tables_number   1
_cell_volume   109.894
_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
  Fe  Fe0  1  0.201  0.141  0.098  1.0
  Mo  Mo1  1  0.461  0.456  0.578  1.0
  Mo  Mo2  1  0.941  0.825  0.618  1.0
  S  S3  1  0.303  0.571  0.895  1.0
  S  S4  1  0.100  0.710  0.301  1.0
  S  S5  1  0.565  0.164  0.371  1.0
  S  S6  1  0.838  0.117  0.825  1.0
[/CIF]
.