The crystal structure described by Cs4Mg(TiS3)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one Mg(1), one S(2), one S(3), one S(4), and two equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one S(3), and two equivalent S(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent Cs(2), one Mg(1), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Mg(1), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Cs4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.985
_cell_length_b   8.226
_cell_length_c   8.226
_cell_angle_alpha   113.663
_cell_angle_beta   92.704
_cell_angle_gamma   92.704
_symmetry_Int_Tables_number   1
_cell_volume   431.310
_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  0.335  0.968  0.320  1.0
  Cs  Cs1  1  0.822  0.998  0.693  1.0
  Cs  Cs2  1  0.822  0.693  0.998  1.0
  Cs  Cs3  1  0.335  0.320  0.968  1.0
  Mg  Mg4  1  0.029  0.279  0.279  1.0
  Ti  Ti5  1  0.707  0.443  0.443  1.0
  Ti  Ti6  1  0.277  0.584  0.584  1.0
  S  S7  1  0.509  0.396  0.643  1.0
  S  S8  1  0.008  0.600  0.369  1.0
  S  S9  1  0.697  0.182  0.182  1.0
  S  S10  1  0.265  0.833  0.833  1.0
  S  S11  1  0.008  0.369  0.600  1.0
  S  S12  1  0.509  0.643  0.396  1.0
[/CIF]
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The crystal structure described by Cs4Mg(TiS3)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one Mg(1), one S(2), one S(3), one S(4), and two equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one S(3), and two equivalent S(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent Cs(2), one Mg(1), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Mg(1), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Cs4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.985
_cell_length_b   8.226
_cell_length_c   8.226
_cell_angle_alpha   113.663
_cell_angle_beta   92.704
_cell_angle_gamma   92.704
_symmetry_Int_Tables_number   1
_cell_volume   431.310
_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  0.335  0.968  0.320  1.0
  Cs  Cs1  1  0.822  0.998  0.693  1.0
  Cs  Cs2  1  0.822  0.693  0.998  1.0
  Cs  Cs3  1  0.335  0.320  0.968  1.0
  Mg  Mg4  1  0.029  0.279  0.279  1.0
  Ti  Ti5  1  0.707  0.443  0.443  1.0
  Ti  Ti6  1  0.277  0.584  0.584  1.0
  S  S7  1  0.509  0.396  0.643  1.0
  S  S8  1  0.008  0.600  0.369  1.0
  S  S9  1  0.697  0.182  0.182  1.0
  S  S10  1  0.265  0.833  0.833  1.0
  S  S11  1  0.008  0.369  0.600  1.0
  S  S12  1  0.509  0.643  0.396  1.0
[/CIF]
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