The material structure described by K2MoS3O crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to three equivalent S(1), four equivalent S(2), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Mo(1) is bonded in a distorted tetrahedral geometry to one S(1), two equivalent S(2), and one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Mo(1) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_K2MoS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.133
_cell_length_b   9.085
_cell_length_c   11.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   729.382
_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
  K  K0  1  0.250  0.452  0.192  1.0
  K  K1  1  0.250  0.952  0.308  1.0
  K  K2  1  0.750  0.548  0.808  1.0
  K  K3  1  0.750  0.048  0.692  1.0
  K  K4  1  0.250  0.156  0.875  1.0
  K  K5  1  0.250  0.656  0.625  1.0
  K  K6  1  0.750  0.844  0.125  1.0
  K  K7  1  0.750  0.344  0.375  1.0
  Mo  Mo8  1  0.250  0.239  0.546  1.0
  Mo  Mo9  1  0.250  0.739  0.954  1.0
  Mo  Mo10  1  0.750  0.761  0.454  1.0
  Mo  Mo11  1  0.750  0.261  0.046  1.0
  S  S12  1  0.250  0.006  0.598  1.0
  S  S13  1  0.250  0.506  0.902  1.0
  S  S14  1  0.750  0.994  0.402  1.0
  S  S15  1  0.750  0.494  0.098  1.0
  S  S16  1  0.499  0.346  0.623  1.0
  S  S17  1  0.001  0.846  0.877  1.0
  S  S18  1  0.999  0.654  0.377  1.0
  S  S19  1  0.501  0.154  0.123  1.0
  S  S20  1  0.501  0.654  0.377  1.0
  S  S21  1  0.999  0.154  0.123  1.0
  S  S22  1  0.001  0.346  0.623  1.0
  S  S23  1  0.499  0.846  0.877  1.0
  O  O24  1  0.250  0.255  0.393  1.0
  O  O25  1  0.250  0.755  0.107  1.0
  O  O26  1  0.750  0.745  0.607  1.0
  O  O27  1  0.750  0.245  0.893  1.0
[/CIF]
.
The material structure described by K2MoS3O crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to three equivalent S(1), four equivalent S(2), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Mo(1) is bonded in a distorted tetrahedral geometry to one S(1), two equivalent S(2), and one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Mo(1) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_K2MoS3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.133
_cell_length_b   9.085
_cell_length_c   11.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   729.382
_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
  K  K0  1  0.250  0.452  0.192  1.0
  K  K1  1  0.250  0.952  0.308  1.0
  K  K2  1  0.750  0.548  0.808  1.0
  K  K3  1  0.750  0.048  0.692  1.0
  K  K4  1  0.250  0.156  0.875  1.0
  K  K5  1  0.250  0.656  0.625  1.0
  K  K6  1  0.750  0.844  0.125  1.0
  K  K7  1  0.750  0.344  0.375  1.0
  Mo  Mo8  1  0.250  0.239  0.546  1.0
  Mo  Mo9  1  0.250  0.739  0.954  1.0
  Mo  Mo10  1  0.750  0.761  0.454  1.0
  Mo  Mo11  1  0.750  0.261  0.046  1.0
  S  S12  1  0.250  0.006  0.598  1.0
  S  S13  1  0.250  0.506  0.902  1.0
  S  S14  1  0.750  0.994  0.402  1.0
  S  S15  1  0.750  0.494  0.098  1.0
  S  S16  1  0.499  0.346  0.623  1.0
  S  S17  1  0.001  0.846  0.877  1.0
  S  S18  1  0.999  0.654  0.377  1.0
  S  S19  1  0.501  0.154  0.123  1.0
  S  S20  1  0.501  0.654  0.377  1.0
  S  S21  1  0.999  0.154  0.123  1.0
  S  S22  1  0.001  0.346  0.623  1.0
  S  S23  1  0.499  0.846  0.877  1.0
  O  O24  1  0.250  0.255  0.393  1.0
  O  O25  1  0.250  0.755  0.107  1.0
  O  O26  1  0.750  0.745  0.607  1.0
  O  O27  1  0.750  0.245  0.893  1.0
[/CIF]
.