The crystal structure described by Ce3CuSiSe7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 8-coordinate geometry to one Se(3), three equivalent Se(1), and four equivalent Se(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Se(2) atoms. Si(1) is bonded in a tetrahedral geometry to one Se(3) and three equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Si(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Ce(1) and one Cu(1) atom. In the third Se site, Se(3) is bonded in a distorted tetrahedral geometry to three equivalent Ce(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_Ce3CuSiSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.662
_cell_length_b   10.662
_cell_length_c   6.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   601.550
_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
  Ce  Ce0  1  0.229  0.874  0.730  1.0
  Ce  Ce1  1  0.126  0.355  0.730  1.0
  Ce  Ce2  1  0.771  0.126  0.230  1.0
  Ce  Ce3  1  0.355  0.229  0.230  1.0
  Ce  Ce4  1  0.874  0.645  0.230  1.0
  Ce  Ce5  1  0.645  0.771  0.730  1.0
  Cu  Cu6  1  0.000  0.000  0.692  1.0
  Cu  Cu7  1  0.000  0.000  0.192  1.0
  Si  Si8  1  0.667  0.333  0.820  1.0
  Si  Si9  1  0.333  0.667  0.320  1.0
  Se  Se10  1  0.895  0.416  0.966  1.0
  Se  Se11  1  0.105  0.584  0.466  1.0
  Se  Se12  1  0.584  0.478  0.966  1.0
  Se  Se13  1  0.836  0.090  0.715  1.0
  Se  Se14  1  0.910  0.746  0.715  1.0
  Se  Se15  1  0.667  0.333  0.447  1.0
  Se  Se16  1  0.254  0.164  0.715  1.0
  Se  Se17  1  0.164  0.910  0.215  1.0
  Se  Se18  1  0.522  0.105  0.966  1.0
  Se  Se19  1  0.090  0.254  0.215  1.0
  Se  Se20  1  0.746  0.836  0.215  1.0
  Se  Se21  1  0.333  0.667  0.947  1.0
  Se  Se22  1  0.416  0.522  0.466  1.0
  Se  Se23  1  0.478  0.895  0.466  1.0
[/CIF]
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The crystal structure described by Ce3CuSiSe7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 8-coordinate geometry to one Se(3), three equivalent Se(1), and four equivalent Se(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Se(2) atoms. Si(1) is bonded in a tetrahedral geometry to one Se(3) and three equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Si(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Ce(1) and one Cu(1) atom. In the third Se site, Se(3) is bonded in a distorted tetrahedral geometry to three equivalent Ce(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_Ce3CuSiSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.662
_cell_length_b   10.662
_cell_length_c   6.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   601.550
_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
  Ce  Ce0  1  0.229  0.874  0.730  1.0
  Ce  Ce1  1  0.126  0.355  0.730  1.0
  Ce  Ce2  1  0.771  0.126  0.230  1.0
  Ce  Ce3  1  0.355  0.229  0.230  1.0
  Ce  Ce4  1  0.874  0.645  0.230  1.0
  Ce  Ce5  1  0.645  0.771  0.730  1.0
  Cu  Cu6  1  0.000  0.000  0.692  1.0
  Cu  Cu7  1  0.000  0.000  0.192  1.0
  Si  Si8  1  0.667  0.333  0.820  1.0
  Si  Si9  1  0.333  0.667  0.320  1.0
  Se  Se10  1  0.895  0.416  0.966  1.0
  Se  Se11  1  0.105  0.584  0.466  1.0
  Se  Se12  1  0.584  0.478  0.966  1.0
  Se  Se13  1  0.836  0.090  0.715  1.0
  Se  Se14  1  0.910  0.746  0.715  1.0
  Se  Se15  1  0.667  0.333  0.447  1.0
  Se  Se16  1  0.254  0.164  0.715  1.0
  Se  Se17  1  0.164  0.910  0.215  1.0
  Se  Se18  1  0.522  0.105  0.966  1.0
  Se  Se19  1  0.090  0.254  0.215  1.0
  Se  Se20  1  0.746  0.836  0.215  1.0
  Se  Se21  1  0.333  0.667  0.947  1.0
  Se  Se22  1  0.416  0.522  0.466  1.0
  Se  Se23  1  0.478  0.895  0.466  1.0
[/CIF]
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