The compound described by FeMo2S4 crystallizes in the monoclinic Cc space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(3), 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 four equivalent Fe(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), one S(4), 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 four equivalent Fe(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with four equivalent Fe(1)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with four equivalent Fe(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(2), one S(3), one S(4), one S(5), 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(4)S6 octahedra, corners with four equivalent Mo(1)S6 octahedra, corners with four equivalent Mo(3)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra,  a faceface with one Mo(2)S6 octahedra, and  a faceface with one Mo(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(8) 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 four equivalent Mo(2)S6 octahedra, corners with four equivalent Mo(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are eight inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Fe(1), and one Fe(2) atom. In the second S site, S(6) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Fe(1), and one Fe(2) atom. In the third S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(3), one Mo(4), and one Fe(1) atom. In the fourth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), one Mo(4), and one Fe(2) atom. In the fifth S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Fe(2) atom. In the sixth S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and one Fe(1) atom. In the seventh S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Fe(1), and one Fe(2) atom. In the eighth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Fe(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.754
_cell_length_b   6.754
_cell_length_c   13.011
_cell_angle_alpha   68.003
_cell_angle_beta   68.003
_cell_angle_gamma   57.427
_symmetry_Int_Tables_number   1
_cell_volume   452.305
_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
  Fe  Fe0  1  0.535  0.281  0.450  1.0
  Fe  Fe1  1  0.281  0.535  0.950  1.0
  Fe  Fe2  1  0.801  0.039  0.949  1.0
  Fe  Fe3  1  0.039  0.801  0.449  1.0
  Mo  Mo4  1  0.869  0.652  0.706  1.0
  Mo  Mo5  1  0.652  0.869  0.206  1.0
  Mo  Mo6  1  0.462  0.670  0.693  1.0
  Mo  Mo7  1  0.670  0.462  0.193  1.0
  Mo  Mo8  1  0.932  0.215  0.690  1.0
  Mo  Mo9  1  0.215  0.932  0.190  1.0
  Mo  Mo10  1  0.400  0.108  0.707  1.0
  Mo  Mo11  1  0.108  0.400  0.207  1.0
  S  S12  1  0.824  0.580  0.550  1.0
  S  S13  1  0.580  0.824  0.050  1.0
  S  S14  1  0.507  0.745  0.848  1.0
  S  S15  1  0.745  0.507  0.348  1.0
  S  S16  1  0.030  0.782  0.808  1.0
  S  S17  1  0.782  0.030  0.308  1.0
  S  S18  1  0.302  0.540  0.591  1.0
  S  S19  1  0.540  0.302  0.091  1.0
  S  S20  1  0.531  0.263  0.816  1.0
  S  S21  1  0.263  0.531  0.316  1.0
  S  S22  1  0.801  0.059  0.584  1.0
  S  S23  1  0.059  0.801  0.084  1.0
  S  S24  1  0.316  0.056  0.560  1.0
  S  S25  1  0.056  0.316  0.060  1.0
  S  S26  1  0.016  0.265  0.839  1.0
  S  S27  1  0.265  0.016  0.339  1.0
[/CIF]
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The compound described by FeMo2S4 crystallizes in the monoclinic Cc space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(3), 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 four equivalent Fe(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), one S(4), 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 four equivalent Fe(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with four equivalent Fe(1)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with four equivalent Fe(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(2), one S(3), one S(4), one S(5), 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(4)S6 octahedra, corners with four equivalent Mo(1)S6 octahedra, corners with four equivalent Mo(3)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra,  a faceface with one Mo(2)S6 octahedra, and  a faceface with one Mo(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(8) 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 four equivalent Mo(2)S6 octahedra, corners with four equivalent Mo(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are eight inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Fe(1), and one Fe(2) atom. In the second S site, S(6) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Fe(1), and one Fe(2) atom. In the third S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(3), one Mo(4), and one Fe(1) atom. In the fourth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), one Mo(4), and one Fe(2) atom. In the fifth S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Fe(2) atom. In the sixth S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and one Fe(1) atom. In the seventh S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Fe(1), and one Fe(2) atom. In the eighth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Fe(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.754
_cell_length_b   6.754
_cell_length_c   13.011
_cell_angle_alpha   68.003
_cell_angle_beta   68.003
_cell_angle_gamma   57.427
_symmetry_Int_Tables_number   1
_cell_volume   452.305
_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
  Fe  Fe0  1  0.535  0.281  0.450  1.0
  Fe  Fe1  1  0.281  0.535  0.950  1.0
  Fe  Fe2  1  0.801  0.039  0.949  1.0
  Fe  Fe3  1  0.039  0.801  0.449  1.0
  Mo  Mo4  1  0.869  0.652  0.706  1.0
  Mo  Mo5  1  0.652  0.869  0.206  1.0
  Mo  Mo6  1  0.462  0.670  0.693  1.0
  Mo  Mo7  1  0.670  0.462  0.193  1.0
  Mo  Mo8  1  0.932  0.215  0.690  1.0
  Mo  Mo9  1  0.215  0.932  0.190  1.0
  Mo  Mo10  1  0.400  0.108  0.707  1.0
  Mo  Mo11  1  0.108  0.400  0.207  1.0
  S  S12  1  0.824  0.580  0.550  1.0
  S  S13  1  0.580  0.824  0.050  1.0
  S  S14  1  0.507  0.745  0.848  1.0
  S  S15  1  0.745  0.507  0.348  1.0
  S  S16  1  0.030  0.782  0.808  1.0
  S  S17  1  0.782  0.030  0.308  1.0
  S  S18  1  0.302  0.540  0.591  1.0
  S  S19  1  0.540  0.302  0.091  1.0
  S  S20  1  0.531  0.263  0.816  1.0
  S  S21  1  0.263  0.531  0.316  1.0
  S  S22  1  0.801  0.059  0.584  1.0
  S  S23  1  0.059  0.801  0.084  1.0
  S  S24  1  0.316  0.056  0.560  1.0
  S  S25  1  0.056  0.316  0.060  1.0
  S  S26  1  0.016  0.265  0.839  1.0
  S  S27  1  0.265  0.016  0.339  1.0
[/CIF]
.