The material structure described by CsMo3Cl7 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(6) atoms. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to one Cl(4), three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing MoCl5 square pyramids. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing MoCl5 square pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_CsMo3Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   9.902
_cell_length_c   14.589
_cell_angle_alpha   90.002
_cell_angle_beta   90.004
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   1238.777
_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  1.000  1.000  0.968  1.0
  Cs  Cs1  1  1.000  0.000  0.468  1.0
  Cs  Cs2  1  0.667  0.333  0.704  1.0
  Cs  Cs3  1  0.333  0.667  0.204  1.0
  Mo  Mo4  1  0.486  0.668  0.787  1.0
  Mo  Mo5  1  0.182  0.514  0.787  1.0
  Mo  Mo6  1  0.818  0.332  0.287  1.0
  Mo  Mo7  1  0.332  0.818  0.787  1.0
  Mo  Mo8  1  0.668  0.486  0.287  1.0
  Mo  Mo9  1  0.514  0.182  0.287  1.0
  Mo  Mo10  1  0.484  0.820  0.641  1.0
  Mo  Mo11  1  0.336  0.516  0.641  1.0
  Mo  Mo12  1  0.664  0.180  0.141  1.0
  Mo  Mo13  1  0.180  0.664  0.641  1.0
  Mo  Mo14  1  0.820  0.484  0.141  1.0
  Mo  Mo15  1  0.516  0.336  0.141  1.0
  Cl  Cl16  1  0.627  0.674  0.643  1.0
  Cl  Cl17  1  0.046  0.373  0.643  1.0
  Cl  Cl18  1  0.954  0.326  0.143  1.0
  Cl  Cl19  1  0.326  0.954  0.643  1.0
  Cl  Cl20  1  0.674  0.627  0.143  1.0
  Cl  Cl21  1  0.373  0.046  0.143  1.0
  Cl  Cl22  1  0.970  0.311  0.876  1.0
  Cl  Cl23  1  0.341  0.030  0.876  1.0
  Cl  Cl24  1  0.659  0.689  0.376  1.0
  Cl  Cl25  1  0.689  0.659  0.876  1.0
  Cl  Cl26  1  0.311  0.970  0.376  1.0
  Cl  Cl27  1  0.030  0.341  0.376  1.0
  Cl  Cl28  1  0.667  0.333  0.006  1.0
  Cl  Cl29  1  0.333  0.667  0.506  1.0
  Cl  Cl30  1  0.667  0.333  0.421  1.0
  Cl  Cl31  1  0.333  0.667  0.921  1.0
  Cl  Cl32  1  0.624  0.957  0.785  1.0
  Cl  Cl33  1  0.333  0.376  0.785  1.0
  Cl  Cl34  1  0.667  0.043  0.285  1.0
  Cl  Cl35  1  0.043  0.667  0.785  1.0
  Cl  Cl36  1  0.957  0.624  0.285  1.0
  Cl  Cl37  1  0.376  0.334  0.285  1.0
  Cl  Cl38  1  0.685  0.034  0.552  1.0
  Cl  Cl39  1  0.350  0.315  0.552  1.0
  Cl  Cl40  1  0.650  0.965  0.052  1.0
  Cl  Cl41  1  0.965  0.651  0.552  1.0
  Cl  Cl42  1  0.034  0.685  0.052  1.0
  Cl  Cl43  1  0.315  0.349  0.052  1.0
[/CIF]
.
The material structure described by CsMo3Cl7 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(6) atoms. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to one Cl(4), three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing MoCl5 square pyramids. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing MoCl5 square pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_CsMo3Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   9.902
_cell_length_c   14.589
_cell_angle_alpha   90.002
_cell_angle_beta   90.004
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   1238.777
_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  1.000  1.000  0.968  1.0
  Cs  Cs1  1  1.000  0.000  0.468  1.0
  Cs  Cs2  1  0.667  0.333  0.704  1.0
  Cs  Cs3  1  0.333  0.667  0.204  1.0
  Mo  Mo4  1  0.486  0.668  0.787  1.0
  Mo  Mo5  1  0.182  0.514  0.787  1.0
  Mo  Mo6  1  0.818  0.332  0.287  1.0
  Mo  Mo7  1  0.332  0.818  0.787  1.0
  Mo  Mo8  1  0.668  0.486  0.287  1.0
  Mo  Mo9  1  0.514  0.182  0.287  1.0
  Mo  Mo10  1  0.484  0.820  0.641  1.0
  Mo  Mo11  1  0.336  0.516  0.641  1.0
  Mo  Mo12  1  0.664  0.180  0.141  1.0
  Mo  Mo13  1  0.180  0.664  0.641  1.0
  Mo  Mo14  1  0.820  0.484  0.141  1.0
  Mo  Mo15  1  0.516  0.336  0.141  1.0
  Cl  Cl16  1  0.627  0.674  0.643  1.0
  Cl  Cl17  1  0.046  0.373  0.643  1.0
  Cl  Cl18  1  0.954  0.326  0.143  1.0
  Cl  Cl19  1  0.326  0.954  0.643  1.0
  Cl  Cl20  1  0.674  0.627  0.143  1.0
  Cl  Cl21  1  0.373  0.046  0.143  1.0
  Cl  Cl22  1  0.970  0.311  0.876  1.0
  Cl  Cl23  1  0.341  0.030  0.876  1.0
  Cl  Cl24  1  0.659  0.689  0.376  1.0
  Cl  Cl25  1  0.689  0.659  0.876  1.0
  Cl  Cl26  1  0.311  0.970  0.376  1.0
  Cl  Cl27  1  0.030  0.341  0.376  1.0
  Cl  Cl28  1  0.667  0.333  0.006  1.0
  Cl  Cl29  1  0.333  0.667  0.506  1.0
  Cl  Cl30  1  0.667  0.333  0.421  1.0
  Cl  Cl31  1  0.333  0.667  0.921  1.0
  Cl  Cl32  1  0.624  0.957  0.785  1.0
  Cl  Cl33  1  0.333  0.376  0.785  1.0
  Cl  Cl34  1  0.667  0.043  0.285  1.0
  Cl  Cl35  1  0.043  0.667  0.785  1.0
  Cl  Cl36  1  0.957  0.624  0.285  1.0
  Cl  Cl37  1  0.376  0.334  0.285  1.0
  Cl  Cl38  1  0.685  0.034  0.552  1.0
  Cl  Cl39  1  0.350  0.315  0.552  1.0
  Cl  Cl40  1  0.650  0.965  0.052  1.0
  Cl  Cl41  1  0.965  0.651  0.552  1.0
  Cl  Cl42  1  0.034  0.685  0.052  1.0
  Cl  Cl43  1  0.315  0.349  0.052  1.0
[/CIF]
.