The material described by MoS2 is Molybdenite-like structured and crystallizes in the cubic F-43m space group. Mo(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted edge-sharing MoS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   6.788
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   221.129
_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  0.859  0.859  0.423  1.0
  Mo  Mo1  1  0.423  0.859  0.859  1.0
  Mo  Mo2  1  0.859  0.859  0.859  1.0
  Mo  Mo3  1  0.859  0.423  0.859  1.0
  S  S4  1  0.615  0.155  0.615  1.0
  S  S5  1  0.155  0.615  0.615  1.0
  S  S6  1  0.615  0.615  0.615  1.0
  S  S7  1  0.118  0.118  0.118  1.0
  S  S8  1  0.118  0.645  0.118  1.0
  S  S9  1  0.118  0.118  0.645  1.0
  S  S10  1  0.645  0.118  0.118  1.0
  S  S11  1  0.615  0.615  0.155  1.0
[/CIF]
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The material described by MoS2 is Molybdenite-like structured and crystallizes in the cubic F-43m space group. Mo(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted edge-sharing MoS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   6.788
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   221.129
_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  0.859  0.859  0.423  1.0
  Mo  Mo1  1  0.423  0.859  0.859  1.0
  Mo  Mo2  1  0.859  0.859  0.859  1.0
  Mo  Mo3  1  0.859  0.423  0.859  1.0
  S  S4  1  0.615  0.155  0.615  1.0
  S  S5  1  0.155  0.615  0.615  1.0
  S  S6  1  0.615  0.615  0.615  1.0
  S  S7  1  0.118  0.118  0.118  1.0
  S  S8  1  0.118  0.645  0.118  1.0
  S  S9  1  0.118  0.118  0.645  1.0
  S  S10  1  0.645  0.118  0.118  1.0
  S  S11  1  0.615  0.615  0.155  1.0
[/CIF]
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