The crystal structure described by CsMo3I7 crystallizes in the trigonal P-31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded to six equivalent I(2) and six equivalent I(3) atoms to form CsI12 cuboctahedra that share corners with six equivalent Mo(1)Mo4I5 square pyramids and faces with six equivalent Mo(1)Mo4I5 square pyramids. Mo(1) is bonded to four equivalent Mo(1), one I(1), one I(2), and three equivalent I(3) atoms to form distorted MoMo4I5 square pyramids that share  a cornercorner with one Cs(2)I12 cuboctahedra,  a faceface with one Cs(2)I12 cuboctahedra, and faces with five equivalent Mo(1)Mo4I5 square pyramids. There are three inequivalent I sites. In the first I site, I(3) is bonded in a 4-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms. In the second I site, I(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the third I site, I(2) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_CsMo3I7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.069
_cell_length_b   11.069
_cell_length_c   16.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1801.016
_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  0.000  1.0
  Cs  Cs1  1  0.000  0.000  0.500  1.0
  Cs  Cs2  1  0.333  0.667  0.250  1.0
  Cs  Cs3  1  0.667  0.333  0.750  1.0
  Mo  Mo4  1  0.335  0.526  0.815  1.0
  Mo  Mo5  1  0.191  0.665  0.815  1.0
  Mo  Mo6  1  0.474  0.809  0.815  1.0
  Mo  Mo7  1  0.809  0.474  0.315  1.0
  Mo  Mo8  1  0.665  0.191  0.315  1.0
  Mo  Mo9  1  0.526  0.335  0.315  1.0
  Mo  Mo10  1  0.665  0.474  0.185  1.0
  Mo  Mo11  1  0.809  0.335  0.185  1.0
  Mo  Mo12  1  0.526  0.191  0.185  1.0
  Mo  Mo13  1  0.191  0.526  0.685  1.0
  Mo  Mo14  1  0.335  0.809  0.685  1.0
  Mo  Mo15  1  0.474  0.665  0.685  1.0
  I  I16  1  0.333  0.667  0.951  1.0
  I  I17  1  0.667  0.333  0.451  1.0
  I  I18  1  0.667  0.333  0.049  1.0
  I  I19  1  0.333  0.667  0.549  1.0
  I  I20  1  0.345  0.314  0.909  1.0
  I  I21  1  0.969  0.655  0.909  1.0
  I  I22  1  0.686  0.031  0.909  1.0
  I  I23  1  0.031  0.686  0.409  1.0
  I  I24  1  0.655  0.969  0.409  1.0
  I  I25  1  0.314  0.345  0.409  1.0
  I  I26  1  0.655  0.686  0.091  1.0
  I  I27  1  0.031  0.345  0.091  1.0
  I  I28  1  0.314  0.969  0.091  1.0
  I  I29  1  0.969  0.314  0.591  1.0
  I  I30  1  0.345  0.031  0.591  1.0
  I  I31  1  0.686  0.655  0.591  1.0
  I  I32  1  0.043  0.372  0.819  1.0
  I  I33  1  0.329  0.957  0.819  1.0
  I  I34  1  0.628  0.671  0.819  1.0
  I  I35  1  0.671  0.628  0.319  1.0
  I  I36  1  0.957  0.329  0.319  1.0
  I  I37  1  0.372  0.043  0.319  1.0
  I  I38  1  0.957  0.628  0.181  1.0
  I  I39  1  0.671  0.043  0.181  1.0
  I  I40  1  0.372  0.329  0.181  1.0
  I  I41  1  0.329  0.372  0.681  1.0
  I  I42  1  0.043  0.671  0.681  1.0
  I  I43  1  0.628  0.957  0.681  1.0
[/CIF]
.
The crystal structure described by CsMo3I7 crystallizes in the trigonal P-31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded to six equivalent I(2) and six equivalent I(3) atoms to form CsI12 cuboctahedra that share corners with six equivalent Mo(1)Mo4I5 square pyramids and faces with six equivalent Mo(1)Mo4I5 square pyramids. Mo(1) is bonded to four equivalent Mo(1), one I(1), one I(2), and three equivalent I(3) atoms to form distorted MoMo4I5 square pyramids that share  a cornercorner with one Cs(2)I12 cuboctahedra,  a faceface with one Cs(2)I12 cuboctahedra, and faces with five equivalent Mo(1)Mo4I5 square pyramids. There are three inequivalent I sites. In the first I site, I(3) is bonded in a 4-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms. In the second I site, I(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the third I site, I(2) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_CsMo3I7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.069
_cell_length_b   11.069
_cell_length_c   16.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1801.016
_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  0.000  1.0
  Cs  Cs1  1  0.000  0.000  0.500  1.0
  Cs  Cs2  1  0.333  0.667  0.250  1.0
  Cs  Cs3  1  0.667  0.333  0.750  1.0
  Mo  Mo4  1  0.335  0.526  0.815  1.0
  Mo  Mo5  1  0.191  0.665  0.815  1.0
  Mo  Mo6  1  0.474  0.809  0.815  1.0
  Mo  Mo7  1  0.809  0.474  0.315  1.0
  Mo  Mo8  1  0.665  0.191  0.315  1.0
  Mo  Mo9  1  0.526  0.335  0.315  1.0
  Mo  Mo10  1  0.665  0.474  0.185  1.0
  Mo  Mo11  1  0.809  0.335  0.185  1.0
  Mo  Mo12  1  0.526  0.191  0.185  1.0
  Mo  Mo13  1  0.191  0.526  0.685  1.0
  Mo  Mo14  1  0.335  0.809  0.685  1.0
  Mo  Mo15  1  0.474  0.665  0.685  1.0
  I  I16  1  0.333  0.667  0.951  1.0
  I  I17  1  0.667  0.333  0.451  1.0
  I  I18  1  0.667  0.333  0.049  1.0
  I  I19  1  0.333  0.667  0.549  1.0
  I  I20  1  0.345  0.314  0.909  1.0
  I  I21  1  0.969  0.655  0.909  1.0
  I  I22  1  0.686  0.031  0.909  1.0
  I  I23  1  0.031  0.686  0.409  1.0
  I  I24  1  0.655  0.969  0.409  1.0
  I  I25  1  0.314  0.345  0.409  1.0
  I  I26  1  0.655  0.686  0.091  1.0
  I  I27  1  0.031  0.345  0.091  1.0
  I  I28  1  0.314  0.969  0.091  1.0
  I  I29  1  0.969  0.314  0.591  1.0
  I  I30  1  0.345  0.031  0.591  1.0
  I  I31  1  0.686  0.655  0.591  1.0
  I  I32  1  0.043  0.372  0.819  1.0
  I  I33  1  0.329  0.957  0.819  1.0
  I  I34  1  0.628  0.671  0.819  1.0
  I  I35  1  0.671  0.628  0.319  1.0
  I  I36  1  0.957  0.329  0.319  1.0
  I  I37  1  0.372  0.043  0.319  1.0
  I  I38  1  0.957  0.628  0.181  1.0
  I  I39  1  0.671  0.043  0.181  1.0
  I  I40  1  0.372  0.329  0.181  1.0
  I  I41  1  0.329  0.372  0.681  1.0
  I  I42  1  0.043  0.671  0.681  1.0
  I  I43  1  0.628  0.957  0.681  1.0
[/CIF]
.