The material described by Zr3Cu4Si6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded to four equivalent Cu(1), four equivalent Si(1), and four equivalent Si(3) atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent Zr(2)Cu4Si8 cuboctahedra, edges with four equivalent Zr(2)Cu4Si8 cuboctahedra, edges with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra, faces with four equivalent Zr(2)Cu4Si8 cuboctahedra, and faces with four equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. Cu(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), four equivalent Cu(1), two equivalent Si(2), and two equivalent Si(3) atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with ten equivalent Cu(1)Zr4Cu4Si4 cuboctahedra,  an edgeedge with one Cu(1)Zr4Cu4Si4 cuboctahedra, edges with four equivalent Zr(2)Cu4Si8 cuboctahedra, faces with two equivalent Zr(2)Cu4Si8 cuboctahedra, and faces with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1), four equivalent Cu(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Zr3(Cu2Si3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.713
_cell_length_b   3.713
_cell_length_c   14.312
_cell_angle_alpha   97.458
_cell_angle_beta   97.458
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   193.943
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.674  0.674  0.349  1.0
  Zr  Zr2  1  0.326  0.326  0.651  1.0
  Cu  Cu3  1  0.412  0.912  0.820  1.0
  Cu  Cu4  1  0.912  0.412  0.820  1.0
  Cu  Cu5  1  0.588  0.088  0.180  1.0
  Cu  Cu6  1  0.088  0.588  0.180  1.0
  Si  Si7  1  0.250  0.750  0.500  1.0
  Si  Si8  1  0.750  0.250  0.500  1.0
  Si  Si9  1  0.540  0.540  0.082  1.0
  Si  Si10  1  0.460  0.460  0.918  1.0
  Si  Si11  1  0.144  0.144  0.290  1.0
  Si  Si12  1  0.856  0.856  0.710  1.0
[/CIF]
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The material described by Zr3Cu4Si6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded to four equivalent Cu(1), four equivalent Si(1), and four equivalent Si(3) atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent Zr(2)Cu4Si8 cuboctahedra, edges with four equivalent Zr(2)Cu4Si8 cuboctahedra, edges with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra, faces with four equivalent Zr(2)Cu4Si8 cuboctahedra, and faces with four equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. Cu(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), four equivalent Cu(1), two equivalent Si(2), and two equivalent Si(3) atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with ten equivalent Cu(1)Zr4Cu4Si4 cuboctahedra,  an edgeedge with one Cu(1)Zr4Cu4Si4 cuboctahedra, edges with four equivalent Zr(2)Cu4Si8 cuboctahedra, faces with two equivalent Zr(2)Cu4Si8 cuboctahedra, and faces with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1), four equivalent Cu(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Zr3(Cu2Si3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.713
_cell_length_b   3.713
_cell_length_c   14.312
_cell_angle_alpha   97.458
_cell_angle_beta   97.458
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   193.943
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.674  0.674  0.349  1.0
  Zr  Zr2  1  0.326  0.326  0.651  1.0
  Cu  Cu3  1  0.412  0.912  0.820  1.0
  Cu  Cu4  1  0.912  0.412  0.820  1.0
  Cu  Cu5  1  0.588  0.088  0.180  1.0
  Cu  Cu6  1  0.088  0.588  0.180  1.0
  Si  Si7  1  0.250  0.750  0.500  1.0
  Si  Si8  1  0.750  0.250  0.500  1.0
  Si  Si9  1  0.540  0.540  0.082  1.0
  Si  Si10  1  0.460  0.460  0.918  1.0
  Si  Si11  1  0.144  0.144  0.290  1.0
  Si  Si12  1  0.856  0.856  0.710  1.0
[/CIF]
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