The material described by Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent S(2), four equivalent S(1), and two equivalent O(1) atoms. Mo(1) is bonded in a distorted tetrahedral geometry to one S(2), two equivalent S(1), and one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), 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. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2MoS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.603
_cell_length_b   10.055
_cell_length_c   12.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   947.927
_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  0.250  0.167  0.624  1.0
  Cs  Cs1  1  0.250  0.667  0.876  1.0
  Cs  Cs2  1  0.750  0.833  0.376  1.0
  Cs  Cs3  1  0.750  0.333  0.124  1.0
  Cs  Cs4  1  0.250  0.958  0.188  1.0
  Cs  Cs5  1  0.250  0.458  0.312  1.0
  Cs  Cs6  1  0.750  0.042  0.812  1.0
  Cs  Cs7  1  0.750  0.542  0.688  1.0
  Mo  Mo8  1  0.250  0.243  0.951  1.0
  Mo  Mo9  1  0.250  0.743  0.549  1.0
  Mo  Mo10  1  0.750  0.757  0.049  1.0
  Mo  Mo11  1  0.750  0.257  0.451  1.0
  S  S12  1  0.011  0.340  0.883  1.0
  S  S13  1  0.489  0.840  0.617  1.0
  S  S14  1  0.511  0.660  0.117  1.0
  S  S15  1  0.989  0.160  0.383  1.0
  S  S16  1  0.989  0.660  0.117  1.0
  S  S17  1  0.511  0.160  0.383  1.0
  S  S18  1  0.489  0.340  0.883  1.0
  S  S19  1  0.011  0.840  0.617  1.0
  S  S20  1  0.250  0.030  0.904  1.0
  S  S21  1  0.250  0.530  0.596  1.0
  S  S22  1  0.750  0.970  0.096  1.0
  S  S23  1  0.750  0.470  0.404  1.0
  O  O24  1  0.250  0.256  0.093  1.0
  O  O25  1  0.250  0.756  0.407  1.0
  O  O26  1  0.750  0.744  0.907  1.0
  O  O27  1  0.750  0.244  0.593  1.0
[/CIF]
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The material described by Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent S(2), four equivalent S(1), and two equivalent O(1) atoms. Mo(1) is bonded in a distorted tetrahedral geometry to one S(2), two equivalent S(1), and one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), 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. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2MoS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.603
_cell_length_b   10.055
_cell_length_c   12.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   947.927
_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  0.250  0.167  0.624  1.0
  Cs  Cs1  1  0.250  0.667  0.876  1.0
  Cs  Cs2  1  0.750  0.833  0.376  1.0
  Cs  Cs3  1  0.750  0.333  0.124  1.0
  Cs  Cs4  1  0.250  0.958  0.188  1.0
  Cs  Cs5  1  0.250  0.458  0.312  1.0
  Cs  Cs6  1  0.750  0.042  0.812  1.0
  Cs  Cs7  1  0.750  0.542  0.688  1.0
  Mo  Mo8  1  0.250  0.243  0.951  1.0
  Mo  Mo9  1  0.250  0.743  0.549  1.0
  Mo  Mo10  1  0.750  0.757  0.049  1.0
  Mo  Mo11  1  0.750  0.257  0.451  1.0
  S  S12  1  0.011  0.340  0.883  1.0
  S  S13  1  0.489  0.840  0.617  1.0
  S  S14  1  0.511  0.660  0.117  1.0
  S  S15  1  0.989  0.160  0.383  1.0
  S  S16  1  0.989  0.660  0.117  1.0
  S  S17  1  0.511  0.160  0.383  1.0
  S  S18  1  0.489  0.340  0.883  1.0
  S  S19  1  0.011  0.840  0.617  1.0
  S  S20  1  0.250  0.030  0.904  1.0
  S  S21  1  0.250  0.530  0.596  1.0
  S  S22  1  0.750  0.970  0.096  1.0
  S  S23  1  0.750  0.470  0.404  1.0
  O  O24  1  0.250  0.256  0.093  1.0
  O  O25  1  0.250  0.756  0.407  1.0
  O  O26  1  0.750  0.744  0.907  1.0
  O  O27  1  0.750  0.244  0.593  1.0
[/CIF]
.