The compound described by Cs2MoS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(2), two equivalent S(3), and six equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), and four equivalent S(1) atoms. Mo(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Mo(1) atom. In the third S site, S(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom to form distorted corner-sharing SCs4Mo square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.303
_cell_length_b   10.192
_cell_length_c   12.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   962.653
_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
  Cs  Cs0  1  0.750  0.844  0.602  1.0
  Cs  Cs1  1  0.250  0.656  0.102  1.0
  Cs  Cs2  1  0.250  0.465  0.669  1.0
  Cs  Cs3  1  0.750  0.344  0.898  1.0
  Cs  Cs4  1  0.750  0.035  0.169  1.0
  Cs  Cs5  1  0.250  0.156  0.398  1.0
  Cs  Cs6  1  0.250  0.965  0.831  1.0
  Cs  Cs7  1  0.750  0.535  0.331  1.0
  Mo  Mo8  1  0.750  0.253  0.579  1.0
  Mo  Mo9  1  0.250  0.247  0.079  1.0
  Mo  Mo10  1  0.250  0.747  0.421  1.0
  Mo  Mo11  1  0.750  0.753  0.921  1.0
  S  S12  1  0.506  0.666  0.851  1.0
  S  S13  1  0.494  0.334  0.149  1.0
  S  S14  1  0.750  0.965  0.895  1.0
  S  S15  1  0.494  0.834  0.351  1.0
  S  S16  1  0.750  0.209  0.413  1.0
  S  S17  1  0.250  0.791  0.587  1.0
  S  S18  1  0.250  0.291  0.913  1.0
  S  S19  1  0.506  0.166  0.649  1.0
  S  S20  1  0.006  0.334  0.149  1.0
  S  S21  1  0.250  0.035  0.105  1.0
  S  S22  1  0.750  0.465  0.605  1.0
  S  S23  1  0.994  0.666  0.851  1.0
  S  S24  1  0.750  0.709  0.087  1.0
  S  S25  1  0.994  0.166  0.649  1.0
  S  S26  1  0.006  0.834  0.351  1.0
  S  S27  1  0.250  0.535  0.395  1.0
[/CIF]
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The compound described by Cs2MoS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(2), two equivalent S(3), and six equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), and four equivalent S(1) atoms. Mo(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Mo(1) atom. In the third S site, S(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom to form distorted corner-sharing SCs4Mo square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.303
_cell_length_b   10.192
_cell_length_c   12.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   962.653
_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
  Cs  Cs0  1  0.750  0.844  0.602  1.0
  Cs  Cs1  1  0.250  0.656  0.102  1.0
  Cs  Cs2  1  0.250  0.465  0.669  1.0
  Cs  Cs3  1  0.750  0.344  0.898  1.0
  Cs  Cs4  1  0.750  0.035  0.169  1.0
  Cs  Cs5  1  0.250  0.156  0.398  1.0
  Cs  Cs6  1  0.250  0.965  0.831  1.0
  Cs  Cs7  1  0.750  0.535  0.331  1.0
  Mo  Mo8  1  0.750  0.253  0.579  1.0
  Mo  Mo9  1  0.250  0.247  0.079  1.0
  Mo  Mo10  1  0.250  0.747  0.421  1.0
  Mo  Mo11  1  0.750  0.753  0.921  1.0
  S  S12  1  0.506  0.666  0.851  1.0
  S  S13  1  0.494  0.334  0.149  1.0
  S  S14  1  0.750  0.965  0.895  1.0
  S  S15  1  0.494  0.834  0.351  1.0
  S  S16  1  0.750  0.209  0.413  1.0
  S  S17  1  0.250  0.791  0.587  1.0
  S  S18  1  0.250  0.291  0.913  1.0
  S  S19  1  0.506  0.166  0.649  1.0
  S  S20  1  0.006  0.334  0.149  1.0
  S  S21  1  0.250  0.035  0.105  1.0
  S  S22  1  0.750  0.465  0.605  1.0
  S  S23  1  0.994  0.666  0.851  1.0
  S  S24  1  0.750  0.709  0.087  1.0
  S  S25  1  0.994  0.166  0.649  1.0
  S  S26  1  0.006  0.834  0.351  1.0
  S  S27  1  0.250  0.535  0.395  1.0
[/CIF]
.