The structure described by CsW3I3Cl4 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted hexagonal planar geometry to three equivalent I(1) and three equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent I(1), three equivalent I(2), and three equivalent Cl(4) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one I(1), one Cl(1), one Cl(3), and two equivalent Cl(4) atoms to form distorted edge-sharing WICl4 square pyramids. In the second W site, W(2) is bonded to one I(2), one Cl(2), one Cl(4), and two equivalent Cl(1) atoms to form distorted edge-sharing WICl4 square pyramids. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one W(1) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one W(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 3-coordinate geometry to three equivalent W(2) atoms. In the second Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent W(1) atoms. In the third Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Cs(2), one W(2), and two equivalent W(1) atoms. In the fourth Cl site, Cl(1) is bonded in a 3-coordinate geometry to one W(1) and two equivalent W(2) atoms. is represented by the CIF card [CIF]
data_CsW3I3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.742
_cell_length_b   10.742
_cell_length_c   16.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1606.931
_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
  Cs  Cs0  1  0.000  0.000  0.998  1.0
  Cs  Cs1  1  0.000  0.000  0.498  1.0
  Cs  Cs2  1  0.667  0.333  0.713  1.0
  Cs  Cs3  1  0.333  0.667  0.213  1.0
  W  W4  1  0.480  0.675  0.779  1.0
  W  W5  1  0.196  0.520  0.779  1.0
  W  W6  1  0.804  0.325  0.279  1.0
  W  W7  1  0.325  0.804  0.779  1.0
  W  W8  1  0.675  0.480  0.279  1.0
  W  W9  1  0.520  0.196  0.279  1.0
  W  W10  1  0.470  0.813  0.645  1.0
  W  W11  1  0.344  0.530  0.645  1.0
  W  W12  1  0.656  0.187  0.145  1.0
  W  W13  1  0.187  0.656  0.645  1.0
  W  W14  1  0.813  0.470  0.145  1.0
  W  W15  1  0.530  0.344  0.145  1.0
  I  I16  1  0.973  0.299  0.874  1.0
  I  I17  1  0.326  0.027  0.874  1.0
  I  I18  1  0.674  0.701  0.374  1.0
  I  I19  1  0.701  0.674  0.874  1.0
  I  I20  1  0.299  0.973  0.374  1.0
  I  I21  1  0.027  0.326  0.374  1.0
  I  I22  1  0.676  0.046  0.550  1.0
  I  I23  1  0.370  0.324  0.550  1.0
  I  I24  1  0.630  0.954  0.050  1.0
  I  I25  1  0.954  0.630  0.550  1.0
  I  I26  1  0.046  0.676  0.050  1.0
  I  I27  1  0.324  0.370  0.050  1.0
  Cl  Cl28  1  0.613  0.688  0.647  1.0
  Cl  Cl29  1  0.075  0.387  0.647  1.0
  Cl  Cl30  1  0.925  0.312  0.147  1.0
  Cl  Cl31  1  0.312  0.925  0.647  1.0
  Cl  Cl32  1  0.688  0.613  0.147  1.0
  Cl  Cl33  1  0.387  0.075  0.147  1.0
  Cl  Cl34  1  0.667  0.333  0.021  1.0
  Cl  Cl35  1  0.333  0.667  0.521  1.0
  Cl  Cl36  1  0.667  0.333  0.402  1.0
  Cl  Cl37  1  0.333  0.667  0.902  1.0
  Cl  Cl38  1  0.595  0.943  0.778  1.0
  Cl  Cl39  1  0.348  0.405  0.778  1.0
  Cl  Cl40  1  0.652  0.057  0.278  1.0
  Cl  Cl41  1  0.057  0.652  0.778  1.0
  Cl  Cl42  1  0.943  0.595  0.278  1.0
  Cl  Cl43  1  0.405  0.348  0.278  1.0
[/CIF]
.
The structure described by CsW3I3Cl4 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted hexagonal planar geometry to three equivalent I(1) and three equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent I(1), three equivalent I(2), and three equivalent Cl(4) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one I(1), one Cl(1), one Cl(3), and two equivalent Cl(4) atoms to form distorted edge-sharing WICl4 square pyramids. In the second W site, W(2) is bonded to one I(2), one Cl(2), one Cl(4), and two equivalent Cl(1) atoms to form distorted edge-sharing WICl4 square pyramids. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one W(1) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one W(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 3-coordinate geometry to three equivalent W(2) atoms. In the second Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent W(1) atoms. In the third Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Cs(2), one W(2), and two equivalent W(1) atoms. In the fourth Cl site, Cl(1) is bonded in a 3-coordinate geometry to one W(1) and two equivalent W(2) atoms. is represented by the CIF card [CIF]
data_CsW3I3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.742
_cell_length_b   10.742
_cell_length_c   16.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1606.931
_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
  Cs  Cs0  1  0.000  0.000  0.998  1.0
  Cs  Cs1  1  0.000  0.000  0.498  1.0
  Cs  Cs2  1  0.667  0.333  0.713  1.0
  Cs  Cs3  1  0.333  0.667  0.213  1.0
  W  W4  1  0.480  0.675  0.779  1.0
  W  W5  1  0.196  0.520  0.779  1.0
  W  W6  1  0.804  0.325  0.279  1.0
  W  W7  1  0.325  0.804  0.779  1.0
  W  W8  1  0.675  0.480  0.279  1.0
  W  W9  1  0.520  0.196  0.279  1.0
  W  W10  1  0.470  0.813  0.645  1.0
  W  W11  1  0.344  0.530  0.645  1.0
  W  W12  1  0.656  0.187  0.145  1.0
  W  W13  1  0.187  0.656  0.645  1.0
  W  W14  1  0.813  0.470  0.145  1.0
  W  W15  1  0.530  0.344  0.145  1.0
  I  I16  1  0.973  0.299  0.874  1.0
  I  I17  1  0.326  0.027  0.874  1.0
  I  I18  1  0.674  0.701  0.374  1.0
  I  I19  1  0.701  0.674  0.874  1.0
  I  I20  1  0.299  0.973  0.374  1.0
  I  I21  1  0.027  0.326  0.374  1.0
  I  I22  1  0.676  0.046  0.550  1.0
  I  I23  1  0.370  0.324  0.550  1.0
  I  I24  1  0.630  0.954  0.050  1.0
  I  I25  1  0.954  0.630  0.550  1.0
  I  I26  1  0.046  0.676  0.050  1.0
  I  I27  1  0.324  0.370  0.050  1.0
  Cl  Cl28  1  0.613  0.688  0.647  1.0
  Cl  Cl29  1  0.075  0.387  0.647  1.0
  Cl  Cl30  1  0.925  0.312  0.147  1.0
  Cl  Cl31  1  0.312  0.925  0.647  1.0
  Cl  Cl32  1  0.688  0.613  0.147  1.0
  Cl  Cl33  1  0.387  0.075  0.147  1.0
  Cl  Cl34  1  0.667  0.333  0.021  1.0
  Cl  Cl35  1  0.333  0.667  0.521  1.0
  Cl  Cl36  1  0.667  0.333  0.402  1.0
  Cl  Cl37  1  0.333  0.667  0.902  1.0
  Cl  Cl38  1  0.595  0.943  0.778  1.0
  Cl  Cl39  1  0.348  0.405  0.778  1.0
  Cl  Cl40  1  0.652  0.057  0.278  1.0
  Cl  Cl41  1  0.057  0.652  0.778  1.0
  Cl  Cl42  1  0.943  0.595  0.278  1.0
  Cl  Cl43  1  0.405  0.348  0.278  1.0
[/CIF]
.