The compound described by CsW3Cl7 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 12-coordinate geometry to three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing WCl5 square pyramids. In the second W site, W(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing WCl5 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 W(2), and two equivalent W(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 W(2) atom. In the third Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Cs(2), one W(1), and two equivalent W(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 W(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent W(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to three equivalent W(1) atoms. is represented by the CIF card [CIF]
data_CsW3Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.235
_cell_length_b   10.235
_cell_length_c   15.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1379.533
_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  0.995  1.0
  Cs  Cs1  1  0.000  0.000  0.495  1.0
  Cs  Cs2  1  0.667  0.333  0.710  1.0
  Cs  Cs3  1  0.333  0.667  0.210  1.0
  W  W4  1  0.487  0.676  0.783  1.0
  W  W5  1  0.189  0.513  0.783  1.0
  W  W6  1  0.811  0.324  0.283  1.0
  W  W7  1  0.324  0.811  0.783  1.0
  W  W8  1  0.676  0.487  0.283  1.0
  W  W9  1  0.513  0.189  0.283  1.0
  W  W10  1  0.477  0.821  0.642  1.0
  W  W11  1  0.344  0.523  0.642  1.0
  W  W12  1  0.656  0.179  0.142  1.0
  W  W13  1  0.179  0.656  0.642  1.0
  W  W14  1  0.821  0.477  0.142  1.0
  W  W15  1  0.523  0.344  0.142  1.0
  Cl  Cl16  1  0.628  0.689  0.643  1.0
  Cl  Cl17  1  0.061  0.372  0.643  1.0
  Cl  Cl18  1  0.939  0.311  0.143  1.0
  Cl  Cl19  1  0.311  0.939  0.643  1.0
  Cl  Cl20  1  0.689  0.628  0.143  1.0
  Cl  Cl21  1  0.372  0.061  0.143  1.0
  Cl  Cl22  1  0.988  0.311  0.869  1.0
  Cl  Cl23  1  0.323  0.012  0.869  1.0
  Cl  Cl24  1  0.677  0.689  0.369  1.0
  Cl  Cl25  1  0.689  0.677  0.869  1.0
  Cl  Cl26  1  0.311  0.988  0.369  1.0
  Cl  Cl27  1  0.012  0.323  0.369  1.0
  Cl  Cl28  1  0.667  0.333  0.010  1.0
  Cl  Cl29  1  0.333  0.667  0.510  1.0
  Cl  Cl30  1  0.667  0.333  0.414  1.0
  Cl  Cl31  1  0.333  0.667  0.914  1.0
  Cl  Cl32  1  0.609  0.958  0.782  1.0
  Cl  Cl33  1  0.349  0.391  0.782  1.0
  Cl  Cl34  1  0.651  0.042  0.282  1.0
  Cl  Cl35  1  0.042  0.651  0.782  1.0
  Cl  Cl36  1  0.958  0.609  0.282  1.0
  Cl  Cl37  1  0.391  0.349  0.282  1.0
  Cl  Cl38  1  0.667  0.032  0.556  1.0
  Cl  Cl39  1  0.365  0.333  0.556  1.0
  Cl  Cl40  1  0.635  0.968  0.056  1.0
  Cl  Cl41  1  0.968  0.635  0.556  1.0
  Cl  Cl42  1  0.032  0.667  0.056  1.0
  Cl  Cl43  1  0.333  0.365  0.056  1.0
[/CIF]
.
The compound described by CsW3Cl7 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 12-coordinate geometry to three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing WCl5 square pyramids. In the second W site, W(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing WCl5 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 W(2), and two equivalent W(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 W(2) atom. In the third Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Cs(2), one W(1), and two equivalent W(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 W(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent W(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to three equivalent W(1) atoms. is represented by the CIF card [CIF]
data_CsW3Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.235
_cell_length_b   10.235
_cell_length_c   15.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1379.533
_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  0.995  1.0
  Cs  Cs1  1  0.000  0.000  0.495  1.0
  Cs  Cs2  1  0.667  0.333  0.710  1.0
  Cs  Cs3  1  0.333  0.667  0.210  1.0
  W  W4  1  0.487  0.676  0.783  1.0
  W  W5  1  0.189  0.513  0.783  1.0
  W  W6  1  0.811  0.324  0.283  1.0
  W  W7  1  0.324  0.811  0.783  1.0
  W  W8  1  0.676  0.487  0.283  1.0
  W  W9  1  0.513  0.189  0.283  1.0
  W  W10  1  0.477  0.821  0.642  1.0
  W  W11  1  0.344  0.523  0.642  1.0
  W  W12  1  0.656  0.179  0.142  1.0
  W  W13  1  0.179  0.656  0.642  1.0
  W  W14  1  0.821  0.477  0.142  1.0
  W  W15  1  0.523  0.344  0.142  1.0
  Cl  Cl16  1  0.628  0.689  0.643  1.0
  Cl  Cl17  1  0.061  0.372  0.643  1.0
  Cl  Cl18  1  0.939  0.311  0.143  1.0
  Cl  Cl19  1  0.311  0.939  0.643  1.0
  Cl  Cl20  1  0.689  0.628  0.143  1.0
  Cl  Cl21  1  0.372  0.061  0.143  1.0
  Cl  Cl22  1  0.988  0.311  0.869  1.0
  Cl  Cl23  1  0.323  0.012  0.869  1.0
  Cl  Cl24  1  0.677  0.689  0.369  1.0
  Cl  Cl25  1  0.689  0.677  0.869  1.0
  Cl  Cl26  1  0.311  0.988  0.369  1.0
  Cl  Cl27  1  0.012  0.323  0.369  1.0
  Cl  Cl28  1  0.667  0.333  0.010  1.0
  Cl  Cl29  1  0.333  0.667  0.510  1.0
  Cl  Cl30  1  0.667  0.333  0.414  1.0
  Cl  Cl31  1  0.333  0.667  0.914  1.0
  Cl  Cl32  1  0.609  0.958  0.782  1.0
  Cl  Cl33  1  0.349  0.391  0.782  1.0
  Cl  Cl34  1  0.651  0.042  0.282  1.0
  Cl  Cl35  1  0.042  0.651  0.782  1.0
  Cl  Cl36  1  0.958  0.609  0.282  1.0
  Cl  Cl37  1  0.391  0.349  0.282  1.0
  Cl  Cl38  1  0.667  0.032  0.556  1.0
  Cl  Cl39  1  0.365  0.333  0.556  1.0
  Cl  Cl40  1  0.635  0.968  0.056  1.0
  Cl  Cl41  1  0.968  0.635  0.556  1.0
  Cl  Cl42  1  0.032  0.667  0.056  1.0
  Cl  Cl43  1  0.333  0.365  0.056  1.0
[/CIF]
.