The structure described by MoSeS2Cl5 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoSeS2Cl5 clusters. Mo(1) is bonded in a 8-coordinate geometry to one Se(1), two equivalent S(1), two equivalent S(2), one Cl(1), one Cl(4), and one Cl(5) atom. Se(1) is bonded in a 5-coordinate geometry to one Mo(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one S(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one S(1) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Se(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Se(1) atom. In the third Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Mo(1) and one Se(1) atom. In the fifth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Mo(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoSeS2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.150
_cell_length_b   10.150
_cell_length_c   14.225
_cell_angle_alpha   66.688
_cell_angle_beta   66.688
_cell_angle_gamma   57.678
_symmetry_Int_Tables_number   1
_cell_volume   1104.834
_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
  Mo  Mo0  1  0.612  0.240  0.238  1.0
  Mo  Mo1  1  0.388  0.760  0.762  1.0
  Mo  Mo2  1  0.240  0.612  0.738  1.0
  Mo  Mo3  1  0.760  0.388  0.262  1.0
  Se  Se4  1  0.228  0.075  0.762  1.0
  Se  Se5  1  0.772  0.925  0.238  1.0
  Se  Se6  1  0.075  0.228  0.262  1.0
  Se  Se7  1  0.925  0.772  0.738  1.0
  S  S8  1  0.861  0.251  0.123  1.0
  S  S9  1  0.251  0.861  0.623  1.0
  S  S10  1  0.139  0.749  0.877  1.0
  S  S11  1  0.339  0.539  0.891  1.0
  S  S12  1  0.461  0.661  0.609  1.0
  S  S13  1  0.749  0.139  0.377  1.0
  S  S14  1  0.661  0.461  0.109  1.0
  S  S15  1  0.539  0.339  0.391  1.0
  Cl  Cl16  1  0.438  0.342  0.725  1.0
  Cl  Cl17  1  0.228  0.144  0.113  1.0
  Cl  Cl18  1  0.979  0.132  0.865  1.0
  Cl  Cl19  1  0.065  0.479  0.849  1.0
  Cl  Cl20  1  0.160  0.620  0.591  1.0
  Cl  Cl21  1  0.479  0.065  0.349  1.0
  Cl  Cl22  1  0.021  0.868  0.135  1.0
  Cl  Cl23  1  0.562  0.658  0.275  1.0
  Cl  Cl24  1  0.342  0.438  0.225  1.0
  Cl  Cl25  1  0.856  0.772  0.387  1.0
  Cl  Cl26  1  0.144  0.228  0.613  1.0
  Cl  Cl27  1  0.521  0.935  0.651  1.0
  Cl  Cl28  1  0.772  0.856  0.887  1.0
  Cl  Cl29  1  0.380  0.840  0.909  1.0
  Cl  Cl30  1  0.840  0.380  0.409  1.0
  Cl  Cl31  1  0.935  0.521  0.151  1.0
  Cl  Cl32  1  0.620  0.160  0.091  1.0
  Cl  Cl33  1  0.868  0.021  0.635  1.0
  Cl  Cl34  1  0.132  0.979  0.365  1.0
  Cl  Cl35  1  0.658  0.562  0.775  1.0
[/CIF]
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The structure described by MoSeS2Cl5 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoSeS2Cl5 clusters. Mo(1) is bonded in a 8-coordinate geometry to one Se(1), two equivalent S(1), two equivalent S(2), one Cl(1), one Cl(4), and one Cl(5) atom. Se(1) is bonded in a 5-coordinate geometry to one Mo(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one S(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one S(1) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Se(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Se(1) atom. In the third Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Mo(1) and one Se(1) atom. In the fifth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Mo(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoSeS2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.150
_cell_length_b   10.150
_cell_length_c   14.225
_cell_angle_alpha   66.688
_cell_angle_beta   66.688
_cell_angle_gamma   57.678
_symmetry_Int_Tables_number   1
_cell_volume   1104.834
_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
  Mo  Mo0  1  0.612  0.240  0.238  1.0
  Mo  Mo1  1  0.388  0.760  0.762  1.0
  Mo  Mo2  1  0.240  0.612  0.738  1.0
  Mo  Mo3  1  0.760  0.388  0.262  1.0
  Se  Se4  1  0.228  0.075  0.762  1.0
  Se  Se5  1  0.772  0.925  0.238  1.0
  Se  Se6  1  0.075  0.228  0.262  1.0
  Se  Se7  1  0.925  0.772  0.738  1.0
  S  S8  1  0.861  0.251  0.123  1.0
  S  S9  1  0.251  0.861  0.623  1.0
  S  S10  1  0.139  0.749  0.877  1.0
  S  S11  1  0.339  0.539  0.891  1.0
  S  S12  1  0.461  0.661  0.609  1.0
  S  S13  1  0.749  0.139  0.377  1.0
  S  S14  1  0.661  0.461  0.109  1.0
  S  S15  1  0.539  0.339  0.391  1.0
  Cl  Cl16  1  0.438  0.342  0.725  1.0
  Cl  Cl17  1  0.228  0.144  0.113  1.0
  Cl  Cl18  1  0.979  0.132  0.865  1.0
  Cl  Cl19  1  0.065  0.479  0.849  1.0
  Cl  Cl20  1  0.160  0.620  0.591  1.0
  Cl  Cl21  1  0.479  0.065  0.349  1.0
  Cl  Cl22  1  0.021  0.868  0.135  1.0
  Cl  Cl23  1  0.562  0.658  0.275  1.0
  Cl  Cl24  1  0.342  0.438  0.225  1.0
  Cl  Cl25  1  0.856  0.772  0.387  1.0
  Cl  Cl26  1  0.144  0.228  0.613  1.0
  Cl  Cl27  1  0.521  0.935  0.651  1.0
  Cl  Cl28  1  0.772  0.856  0.887  1.0
  Cl  Cl29  1  0.380  0.840  0.909  1.0
  Cl  Cl30  1  0.840  0.380  0.409  1.0
  Cl  Cl31  1  0.935  0.521  0.151  1.0
  Cl  Cl32  1  0.620  0.160  0.091  1.0
  Cl  Cl33  1  0.868  0.021  0.635  1.0
  Cl  Cl34  1  0.132  0.979  0.365  1.0
  Cl  Cl35  1  0.658  0.562  0.775  1.0
[/CIF]
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