The material structure described by Cs4Mg(TiS3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the third Cs site, Cs(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. Mg(1) is bonded in a distorted bent 120 degrees geometry to one S(3) and one S(4) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(5), and one S(6) atom to form distorted edge-sharing TiS5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(4), one S(5), and one S(6) atom to form distorted edge-sharing TiS5 trigonal bipyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), one Mg(1), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), one Mg(1), and one Ti(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Cs(2), one Cs(4), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Cs4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   8.077
_cell_length_c   8.067
_cell_angle_alpha   105.260
_cell_angle_beta   95.009
_cell_angle_gamma   94.881
_symmetry_Int_Tables_number   1
_cell_volume   423.479
_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
  Cs  Cs0  1  0.188  0.031  0.398  1.0
  Cs  Cs1  1  0.737  0.989  0.661  1.0
  Cs  Cs2  1  0.823  0.599  0.969  1.0
  Cs  Cs3  1  0.275  0.338  0.011  1.0
  Mg  Mg4  1  0.508  0.923  0.078  1.0
  Ti  Ti5  1  0.756  0.430  0.426  1.0
  Ti  Ti6  1  0.257  0.574  0.571  1.0
  S  S7  1  0.506  0.379  0.619  1.0
  S  S8  1  0.006  0.629  0.373  1.0
  S  S9  1  0.725  0.194  0.170  1.0
  S  S10  1  0.290  0.828  0.808  1.0
  S  S11  1  0.007  0.370  0.630  1.0
  S  S12  1  0.506  0.622  0.378  1.0
[/CIF]
.
The material structure described by Cs4Mg(TiS3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the third Cs site, Cs(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. Mg(1) is bonded in a distorted bent 120 degrees geometry to one S(3) and one S(4) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(5), and one S(6) atom to form distorted edge-sharing TiS5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(4), one S(5), and one S(6) atom to form distorted edge-sharing TiS5 trigonal bipyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), one Mg(1), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), one Mg(1), and one Ti(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Cs(2), one Cs(4), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Cs4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   8.077
_cell_length_c   8.067
_cell_angle_alpha   105.260
_cell_angle_beta   95.009
_cell_angle_gamma   94.881
_symmetry_Int_Tables_number   1
_cell_volume   423.479
_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
  Cs  Cs0  1  0.188  0.031  0.398  1.0
  Cs  Cs1  1  0.737  0.989  0.661  1.0
  Cs  Cs2  1  0.823  0.599  0.969  1.0
  Cs  Cs3  1  0.275  0.338  0.011  1.0
  Mg  Mg4  1  0.508  0.923  0.078  1.0
  Ti  Ti5  1  0.756  0.430  0.426  1.0
  Ti  Ti6  1  0.257  0.574  0.571  1.0
  S  S7  1  0.506  0.379  0.619  1.0
  S  S8  1  0.006  0.629  0.373  1.0
  S  S9  1  0.725  0.194  0.170  1.0
  S  S10  1  0.290  0.828  0.808  1.0
  S  S11  1  0.007  0.370  0.630  1.0
  S  S12  1  0.506  0.622  0.378  1.0
[/CIF]
.