The compound described by Y3CuSiSe7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 9-coordinate geometry to one Cu(1), one Se(3), three equivalent Se(2), and four equivalent Se(1) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Y(1) and three equivalent Se(1) atoms. Si(1) is bonded in a tetrahedral geometry to one Se(3) and three equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Cu(1) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y(1) and one Si(1) atom. In the third Se site, Se(3) is bonded in a tetrahedral geometry to three equivalent Y(1) and one Si(1) atom. is represented by the CIF card [CIF]
data_Y3CuSiSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.365
_cell_length_b   10.365
_cell_length_c   6.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   561.258
_cell_formula_units_Z   2
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
  Y  Y0  1  0.223  0.356  0.923  1.0
  Y  Y1  1  0.644  0.867  0.923  1.0
  Y  Y2  1  0.867  0.223  0.423  1.0
  Y  Y3  1  0.777  0.644  0.423  1.0
  Y  Y4  1  0.133  0.777  0.923  1.0
  Y  Y5  1  0.356  0.133  0.423  1.0
  Cu  Cu6  1  0.000  0.000  0.972  1.0
  Cu  Cu7  1  0.000  0.000  0.472  1.0
  Si  Si8  1  0.667  0.333  0.834  1.0
  Si  Si9  1  0.333  0.667  0.334  1.0
  Se  Se10  1  0.838  0.739  0.953  1.0
  Se  Se11  1  0.421  0.899  0.179  1.0
  Se  Se12  1  0.261  0.099  0.953  1.0
  Se  Se13  1  0.162  0.261  0.453  1.0
  Se  Se14  1  0.478  0.579  0.179  1.0
  Se  Se15  1  0.739  0.901  0.453  1.0
  Se  Se16  1  0.579  0.101  0.679  1.0
  Se  Se17  1  0.333  0.667  0.711  1.0
  Se  Se18  1  0.899  0.478  0.679  1.0
  Se  Se19  1  0.667  0.333  0.211  1.0
  Se  Se20  1  0.901  0.162  0.953  1.0
  Se  Se21  1  0.099  0.838  0.453  1.0
  Se  Se22  1  0.101  0.522  0.179  1.0
  Se  Se23  1  0.522  0.421  0.679  1.0
[/CIF]
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The compound described by Y3CuSiSe7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 9-coordinate geometry to one Cu(1), one Se(3), three equivalent Se(2), and four equivalent Se(1) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Y(1) and three equivalent Se(1) atoms. Si(1) is bonded in a tetrahedral geometry to one Se(3) and three equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Cu(1) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y(1) and one Si(1) atom. In the third Se site, Se(3) is bonded in a tetrahedral geometry to three equivalent Y(1) and one Si(1) atom. is represented by the CIF card [CIF]
data_Y3CuSiSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.365
_cell_length_b   10.365
_cell_length_c   6.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   561.258
_cell_formula_units_Z   2
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
  Y  Y0  1  0.223  0.356  0.923  1.0
  Y  Y1  1  0.644  0.867  0.923  1.0
  Y  Y2  1  0.867  0.223  0.423  1.0
  Y  Y3  1  0.777  0.644  0.423  1.0
  Y  Y4  1  0.133  0.777  0.923  1.0
  Y  Y5  1  0.356  0.133  0.423  1.0
  Cu  Cu6  1  0.000  0.000  0.972  1.0
  Cu  Cu7  1  0.000  0.000  0.472  1.0
  Si  Si8  1  0.667  0.333  0.834  1.0
  Si  Si9  1  0.333  0.667  0.334  1.0
  Se  Se10  1  0.838  0.739  0.953  1.0
  Se  Se11  1  0.421  0.899  0.179  1.0
  Se  Se12  1  0.261  0.099  0.953  1.0
  Se  Se13  1  0.162  0.261  0.453  1.0
  Se  Se14  1  0.478  0.579  0.179  1.0
  Se  Se15  1  0.739  0.901  0.453  1.0
  Se  Se16  1  0.579  0.101  0.679  1.0
  Se  Se17  1  0.333  0.667  0.711  1.0
  Se  Se18  1  0.899  0.478  0.679  1.0
  Se  Se19  1  0.667  0.333  0.211  1.0
  Se  Se20  1  0.901  0.162  0.953  1.0
  Se  Se21  1  0.099  0.838  0.453  1.0
  Se  Se22  1  0.101  0.522  0.179  1.0
  Se  Se23  1  0.522  0.421  0.679  1.0
[/CIF]
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