The crystal structure described by K4Mg(TiS3)2 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), and two equivalent S(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(4), and two equivalent S(3) atoms. Mg(1) is bonded in a distorted trigonal planar geometry to two equivalent K(1), one S(2), and two equivalent S(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a trigonal bipyramidal geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Ti(2) atom. In the second S site, S(2) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Mg(1), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Mg(1), one Ti(1), and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_K4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   7.826
_cell_length_c   7.826
_cell_angle_alpha   58.220
_cell_angle_beta   76.462
_cell_angle_gamma   76.462
_symmetry_Int_Tables_number   1
_cell_volume   347.144
_cell_formula_units_Z   1
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  0.629  0.180  0.419  1.0
  K  K1  1  0.202  0.512  0.180  1.0
  K  K2  1  0.871  0.581  0.820  1.0
  K  K3  1  0.298  0.820  0.488  1.0
  Mg  Mg4  1  0.750  0.244  0.756  1.0
  Ti  Ti5  1  0.750  0.869  0.131  1.0
  Ti  Ti6  1  0.250  0.085  0.915  1.0
  S  S7  1  0.250  0.381  0.619  1.0
  S  S8  1  0.750  0.560  0.440  1.0
  S  S9  1  0.008  0.942  0.824  1.0
  S  S10  1  0.492  0.176  0.058  1.0
  S  S11  1  0.527  0.832  0.934  1.0
  S  S12  1  0.973  0.066  0.168  1.0
[/CIF]
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The crystal structure described by K4Mg(TiS3)2 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), and two equivalent S(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(4), and two equivalent S(3) atoms. Mg(1) is bonded in a distorted trigonal planar geometry to two equivalent K(1), one S(2), and two equivalent S(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a trigonal bipyramidal geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Ti(2) atom. In the second S site, S(2) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Mg(1), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Mg(1), one Ti(1), and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_K4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   7.826
_cell_length_c   7.826
_cell_angle_alpha   58.220
_cell_angle_beta   76.462
_cell_angle_gamma   76.462
_symmetry_Int_Tables_number   1
_cell_volume   347.144
_cell_formula_units_Z   1
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  0.629  0.180  0.419  1.0
  K  K1  1  0.202  0.512  0.180  1.0
  K  K2  1  0.871  0.581  0.820  1.0
  K  K3  1  0.298  0.820  0.488  1.0
  Mg  Mg4  1  0.750  0.244  0.756  1.0
  Ti  Ti5  1  0.750  0.869  0.131  1.0
  Ti  Ti6  1  0.250  0.085  0.915  1.0
  S  S7  1  0.250  0.381  0.619  1.0
  S  S8  1  0.750  0.560  0.440  1.0
  S  S9  1  0.008  0.942  0.824  1.0
  S  S10  1  0.492  0.176  0.058  1.0
  S  S11  1  0.527  0.832  0.934  1.0
  S  S12  1  0.973  0.066  0.168  1.0
[/CIF]
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