The crystal structure described by MoV2S4 crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. Mo(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one V(1), one V(2), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Mo(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_V2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.582
_cell_length_b   6.582
_cell_length_c   5.943
_cell_angle_alpha   65.799
_cell_angle_beta   65.799
_cell_angle_gamma   28.538
_symmetry_Int_Tables_number   1
_cell_volume   111.476
_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
  V  V0  1  0.001  0.001  0.995  1.0
  V  V1  1  0.743  0.743  0.320  1.0
  Mo  Mo2  1  0.258  0.258  0.687  1.0
  S  S3  1  0.894  0.894  0.439  1.0
  S  S4  1  0.108  0.108  0.548  1.0
  S  S5  1  0.360  0.360  0.982  1.0
  S  S6  1  0.636  0.636  0.029  1.0
[/CIF]
.
The crystal structure described by MoV2S4 crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. Mo(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one V(1), one V(2), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Mo(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_V2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.582
_cell_length_b   6.582
_cell_length_c   5.943
_cell_angle_alpha   65.799
_cell_angle_beta   65.799
_cell_angle_gamma   28.538
_symmetry_Int_Tables_number   1
_cell_volume   111.476
_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
  V  V0  1  0.001  0.001  0.995  1.0
  V  V1  1  0.743  0.743  0.320  1.0
  Mo  Mo2  1  0.258  0.258  0.687  1.0
  S  S3  1  0.894  0.894  0.439  1.0
  S  S4  1  0.108  0.108  0.548  1.0
  S  S5  1  0.360  0.360  0.982  1.0
  S  S6  1  0.636  0.636  0.029  1.0
[/CIF]
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