The crystal structure described by Y3CuGeSe7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 9-coordinate geometry to one Cu(1), one Se(2), three equivalent Se(1), and four equivalent Se(3) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Y(1) and three equivalent Se(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(2) 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 Y(1) and one Ge(1) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to three equivalent Y(1) and one Ge(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3CuGeSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.342
_cell_length_b   10.342
_cell_length_c   6.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   569.825
_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  0.863  0.644  0.251  1.0
  Y  Y1  1  0.219  0.863  0.751  1.0
  Y  Y2  1  0.644  0.781  0.751  1.0
  Y  Y3  1  0.356  0.219  0.251  1.0
  Y  Y4  1  0.781  0.137  0.251  1.0
  Y  Y5  1  0.137  0.356  0.751  1.0
  Cu  Cu6  1  0.000  0.000  0.692  1.0
  Cu  Cu7  1  0.000  0.000  0.192  1.0
  Ge  Ge8  1  0.667  0.333  0.834  1.0
  Ge  Ge9  1  0.333  0.667  0.334  1.0
  Se  Se10  1  0.575  0.482  0.001  1.0
  Se  Se11  1  0.482  0.907  0.501  1.0
  Se  Se12  1  0.907  0.425  0.001  1.0
  Se  Se13  1  0.093  0.575  0.501  1.0
  Se  Se14  1  0.518  0.093  0.001  1.0
  Se  Se15  1  0.425  0.518  0.501  1.0
  Se  Se16  1  0.333  0.667  0.949  1.0
  Se  Se17  1  0.667  0.333  0.449  1.0
  Se  Se18  1  0.841  0.104  0.710  1.0
  Se  Se19  1  0.737  0.841  0.210  1.0
  Se  Se20  1  0.104  0.263  0.210  1.0
  Se  Se21  1  0.896  0.737  0.710  1.0
  Se  Se22  1  0.263  0.159  0.710  1.0
  Se  Se23  1  0.159  0.896  0.210  1.0
[/CIF]
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The crystal structure described by Y3CuGeSe7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 9-coordinate geometry to one Cu(1), one Se(2), three equivalent Se(1), and four equivalent Se(3) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Y(1) and three equivalent Se(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(2) 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 Y(1) and one Ge(1) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to three equivalent Y(1) and one Ge(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3CuGeSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.342
_cell_length_b   10.342
_cell_length_c   6.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   569.825
_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  0.863  0.644  0.251  1.0
  Y  Y1  1  0.219  0.863  0.751  1.0
  Y  Y2  1  0.644  0.781  0.751  1.0
  Y  Y3  1  0.356  0.219  0.251  1.0
  Y  Y4  1  0.781  0.137  0.251  1.0
  Y  Y5  1  0.137  0.356  0.751  1.0
  Cu  Cu6  1  0.000  0.000  0.692  1.0
  Cu  Cu7  1  0.000  0.000  0.192  1.0
  Ge  Ge8  1  0.667  0.333  0.834  1.0
  Ge  Ge9  1  0.333  0.667  0.334  1.0
  Se  Se10  1  0.575  0.482  0.001  1.0
  Se  Se11  1  0.482  0.907  0.501  1.0
  Se  Se12  1  0.907  0.425  0.001  1.0
  Se  Se13  1  0.093  0.575  0.501  1.0
  Se  Se14  1  0.518  0.093  0.001  1.0
  Se  Se15  1  0.425  0.518  0.501  1.0
  Se  Se16  1  0.333  0.667  0.949  1.0
  Se  Se17  1  0.667  0.333  0.449  1.0
  Se  Se18  1  0.841  0.104  0.710  1.0
  Se  Se19  1  0.737  0.841  0.210  1.0
  Se  Se20  1  0.104  0.263  0.210  1.0
  Se  Se21  1  0.896  0.737  0.710  1.0
  Se  Se22  1  0.263  0.159  0.710  1.0
  Se  Se23  1  0.159  0.896  0.210  1.0
[/CIF]
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