The material structure described by CsMo3I3Cl4 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form distorted CsI6 octahedra that share corners with three equivalent Mo(1)ICl4 square pyramids and corners with three equivalent Mo(2)ICl4 square pyramids. 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 Mo sites. In the first Mo site, Mo(1) is bonded to one I(1), one Cl(1), one Cl(3), and two equivalent Cl(4) atoms to form distorted MoICl4 square pyramids that share  a cornercorner with one Cs(1)I6 octahedra, edges with two equivalent Mo(1)ICl4 square pyramids, and edges with two equivalent Mo(2)ICl4 square pyramids. The corner-sharing octahedral tilt angles are 54°. In the second Mo site, Mo(2) is bonded to one I(2), one Cl(2), one Cl(4), and two equivalent Cl(1) atoms to form distorted MoICl4 square pyramids that share  a cornercorner with one Cs(1)I6 octahedra, edges with two equivalent Mo(1)ICl4 square pyramids, and edges with two equivalent Mo(2)ICl4 square pyramids. The corner-sharing octahedral tilt angles are 69°. 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 Mo(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(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 Mo(2) atoms. In the second Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the third Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the fourth Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMo3I3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.814
_cell_length_b   10.814
_cell_length_c   16.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1654.526
_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  0.716  1.0
  Cs  Cs3  1  0.333  0.667  0.216  1.0
  Mo  Mo4  1  0.478  0.674  0.778  1.0
  Mo  Mo5  1  0.196  0.522  0.778  1.0
  Mo  Mo6  1  0.804  0.326  0.278  1.0
  Mo  Mo7  1  0.326  0.804  0.778  1.0
  Mo  Mo8  1  0.674  0.478  0.278  1.0
  Mo  Mo9  1  0.522  0.196  0.278  1.0
  Mo  Mo10  1  0.469  0.812  0.647  1.0
  Mo  Mo11  1  0.343  0.531  0.647  1.0
  Mo  Mo12  1  0.657  0.188  0.147  1.0
  Mo  Mo13  1  0.188  0.657  0.647  1.0
  Mo  Mo14  1  0.812  0.469  0.147  1.0
  Mo  Mo15  1  0.531  0.343  0.147  1.0
  I  I16  1  0.973  0.303  0.869  1.0
  I  I17  1  0.330  0.027  0.869  1.0
  I  I18  1  0.670  0.697  0.369  1.0
  I  I19  1  0.697  0.670  0.869  1.0
  I  I20  1  0.303  0.973  0.369  1.0
  I  I21  1  0.027  0.330  0.369  1.0
  I  I22  1  0.672  0.044  0.553  1.0
  I  I23  1  0.372  0.328  0.553  1.0
  I  I24  1  0.628  0.956  0.053  1.0
  I  I25  1  0.956  0.628  0.553  1.0
  I  I26  1  0.044  0.672  0.053  1.0
  I  I27  1  0.328  0.372  0.053  1.0
  Cl  Cl28  1  0.608  0.686  0.649  1.0
  Cl  Cl29  1  0.078  0.392  0.649  1.0
  Cl  Cl30  1  0.922  0.314  0.149  1.0
  Cl  Cl31  1  0.314  0.922  0.649  1.0
  Cl  Cl32  1  0.686  0.608  0.149  1.0
  Cl  Cl33  1  0.392  0.078  0.149  1.0
  Cl  Cl34  1  0.667  0.333  0.026  1.0
  Cl  Cl35  1  0.333  0.667  0.526  1.0
  Cl  Cl36  1  0.667  0.333  0.398  1.0
  Cl  Cl37  1  0.333  0.667  0.898  1.0
  Cl  Cl38  1  0.592  0.938  0.775  1.0
  Cl  Cl39  1  0.346  0.408  0.775  1.0
  Cl  Cl40  1  0.654  0.062  0.275  1.0
  Cl  Cl41  1  0.062  0.654  0.775  1.0
  Cl  Cl42  1  0.938  0.592  0.275  1.0
  Cl  Cl43  1  0.408  0.346  0.275  1.0
[/CIF]
.
The material structure described by CsMo3I3Cl4 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form distorted CsI6 octahedra that share corners with three equivalent Mo(1)ICl4 square pyramids and corners with three equivalent Mo(2)ICl4 square pyramids. 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 Mo sites. In the first Mo site, Mo(1) is bonded to one I(1), one Cl(1), one Cl(3), and two equivalent Cl(4) atoms to form distorted MoICl4 square pyramids that share  a cornercorner with one Cs(1)I6 octahedra, edges with two equivalent Mo(1)ICl4 square pyramids, and edges with two equivalent Mo(2)ICl4 square pyramids. The corner-sharing octahedral tilt angles are 54°. In the second Mo site, Mo(2) is bonded to one I(2), one Cl(2), one Cl(4), and two equivalent Cl(1) atoms to form distorted MoICl4 square pyramids that share  a cornercorner with one Cs(1)I6 octahedra, edges with two equivalent Mo(1)ICl4 square pyramids, and edges with two equivalent Mo(2)ICl4 square pyramids. The corner-sharing octahedral tilt angles are 69°. 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 Mo(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(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 Mo(2) atoms. In the second Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the third Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the fourth Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMo3I3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.814
_cell_length_b   10.814
_cell_length_c   16.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1654.526
_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  0.716  1.0
  Cs  Cs3  1  0.333  0.667  0.216  1.0
  Mo  Mo4  1  0.478  0.674  0.778  1.0
  Mo  Mo5  1  0.196  0.522  0.778  1.0
  Mo  Mo6  1  0.804  0.326  0.278  1.0
  Mo  Mo7  1  0.326  0.804  0.778  1.0
  Mo  Mo8  1  0.674  0.478  0.278  1.0
  Mo  Mo9  1  0.522  0.196  0.278  1.0
  Mo  Mo10  1  0.469  0.812  0.647  1.0
  Mo  Mo11  1  0.343  0.531  0.647  1.0
  Mo  Mo12  1  0.657  0.188  0.147  1.0
  Mo  Mo13  1  0.188  0.657  0.647  1.0
  Mo  Mo14  1  0.812  0.469  0.147  1.0
  Mo  Mo15  1  0.531  0.343  0.147  1.0
  I  I16  1  0.973  0.303  0.869  1.0
  I  I17  1  0.330  0.027  0.869  1.0
  I  I18  1  0.670  0.697  0.369  1.0
  I  I19  1  0.697  0.670  0.869  1.0
  I  I20  1  0.303  0.973  0.369  1.0
  I  I21  1  0.027  0.330  0.369  1.0
  I  I22  1  0.672  0.044  0.553  1.0
  I  I23  1  0.372  0.328  0.553  1.0
  I  I24  1  0.628  0.956  0.053  1.0
  I  I25  1  0.956  0.628  0.553  1.0
  I  I26  1  0.044  0.672  0.053  1.0
  I  I27  1  0.328  0.372  0.053  1.0
  Cl  Cl28  1  0.608  0.686  0.649  1.0
  Cl  Cl29  1  0.078  0.392  0.649  1.0
  Cl  Cl30  1  0.922  0.314  0.149  1.0
  Cl  Cl31  1  0.314  0.922  0.649  1.0
  Cl  Cl32  1  0.686  0.608  0.149  1.0
  Cl  Cl33  1  0.392  0.078  0.149  1.0
  Cl  Cl34  1  0.667  0.333  0.026  1.0
  Cl  Cl35  1  0.333  0.667  0.526  1.0
  Cl  Cl36  1  0.667  0.333  0.398  1.0
  Cl  Cl37  1  0.333  0.667  0.898  1.0
  Cl  Cl38  1  0.592  0.938  0.775  1.0
  Cl  Cl39  1  0.346  0.408  0.775  1.0
  Cl  Cl40  1  0.654  0.062  0.275  1.0
  Cl  Cl41  1  0.062  0.654  0.775  1.0
  Cl  Cl42  1  0.938  0.592  0.275  1.0
  Cl  Cl43  1  0.408  0.346  0.275  1.0
[/CIF]
.