The crystal structure described by K2MoS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Mo(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1), two equivalent K(2), and one Mo(1) atom to form distorted corner-sharing SK4Mo trigonal bipyramids. 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. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_K2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.900
_cell_length_b   9.422
_cell_length_c   12.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   795.220
_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  0.750  0.045  0.836  1.0
  K  K1  1  0.250  0.955  0.164  1.0
  K  K2  1  0.750  0.545  0.664  1.0
  K  K3  1  0.250  0.455  0.336  1.0
  K  K4  1  0.250  0.156  0.611  1.0
  K  K5  1  0.750  0.844  0.389  1.0
  K  K6  1  0.250  0.656  0.889  1.0
  K  K7  1  0.750  0.344  0.111  1.0
  Mo  Mo8  1  0.750  0.754  0.067  1.0
  Mo  Mo9  1  0.250  0.246  0.933  1.0
  Mo  Mo10  1  0.750  0.254  0.433  1.0
  Mo  Mo11  1  0.250  0.746  0.567  1.0
  S  S12  1  0.250  0.780  0.390  1.0
  S  S13  1  0.750  0.220  0.610  1.0
  S  S14  1  0.250  0.280  0.110  1.0
  S  S15  1  0.750  0.720  0.890  1.0
  S  S16  1  0.495  0.152  0.363  1.0
  S  S17  1  0.995  0.848  0.637  1.0
  S  S18  1  0.005  0.652  0.137  1.0
  S  S19  1  0.505  0.348  0.863  1.0
  S  S20  1  0.505  0.848  0.637  1.0
  S  S21  1  0.005  0.152  0.363  1.0
  S  S22  1  0.995  0.348  0.863  1.0
  S  S23  1  0.495  0.652  0.137  1.0
  S  S24  1  0.750  0.981  0.108  1.0
  S  S25  1  0.250  0.019  0.892  1.0
  S  S26  1  0.750  0.481  0.392  1.0
  S  S27  1  0.250  0.519  0.608  1.0
[/CIF]
.
The crystal structure described by K2MoS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Mo(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1), two equivalent K(2), and one Mo(1) atom to form distorted corner-sharing SK4Mo trigonal bipyramids. 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. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_K2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.900
_cell_length_b   9.422
_cell_length_c   12.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   795.220
_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  0.750  0.045  0.836  1.0
  K  K1  1  0.250  0.955  0.164  1.0
  K  K2  1  0.750  0.545  0.664  1.0
  K  K3  1  0.250  0.455  0.336  1.0
  K  K4  1  0.250  0.156  0.611  1.0
  K  K5  1  0.750  0.844  0.389  1.0
  K  K6  1  0.250  0.656  0.889  1.0
  K  K7  1  0.750  0.344  0.111  1.0
  Mo  Mo8  1  0.750  0.754  0.067  1.0
  Mo  Mo9  1  0.250  0.246  0.933  1.0
  Mo  Mo10  1  0.750  0.254  0.433  1.0
  Mo  Mo11  1  0.250  0.746  0.567  1.0
  S  S12  1  0.250  0.780  0.390  1.0
  S  S13  1  0.750  0.220  0.610  1.0
  S  S14  1  0.250  0.280  0.110  1.0
  S  S15  1  0.750  0.720  0.890  1.0
  S  S16  1  0.495  0.152  0.363  1.0
  S  S17  1  0.995  0.848  0.637  1.0
  S  S18  1  0.005  0.652  0.137  1.0
  S  S19  1  0.505  0.348  0.863  1.0
  S  S20  1  0.505  0.848  0.637  1.0
  S  S21  1  0.005  0.152  0.363  1.0
  S  S22  1  0.995  0.348  0.863  1.0
  S  S23  1  0.495  0.652  0.137  1.0
  S  S24  1  0.750  0.981  0.108  1.0
  S  S25  1  0.250  0.019  0.892  1.0
  S  S26  1  0.750  0.481  0.392  1.0
  S  S27  1  0.250  0.519  0.608  1.0
[/CIF]
.