The material described by Zr2Cu crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Cu(1) atoms. Cu(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), six equivalent Zr(1), and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Zr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.685
_cell_length_b   8.685
_cell_length_c   8.685
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   463.290
_cell_formula_units_Z   8
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  0.935  0.565  0.565  1.0
  Zr  Zr1  1  0.935  0.565  0.935  1.0
  Zr  Zr2  1  0.685  0.315  0.315  1.0
  Zr  Zr3  1  0.315  0.315  0.685  1.0
  Zr  Zr4  1  0.315  0.685  0.685  1.0
  Zr  Zr5  1  0.565  0.565  0.935  1.0
  Zr  Zr6  1  0.565  0.935  0.935  1.0
  Zr  Zr7  1  0.125  0.125  0.125  1.0
  Zr  Zr8  1  0.935  0.935  0.565  1.0
  Zr  Zr9  1  0.315  0.685  0.315  1.0
  Zr  Zr10  1  0.565  0.935  0.565  1.0
  Zr  Zr11  1  0.685  0.315  0.685  1.0
  Zr  Zr12  1  0.685  0.685  0.315  1.0
  Zr  Zr13  1  0.125  0.625  0.125  1.0
  Zr  Zr14  1  0.125  0.125  0.625  1.0
  Zr  Zr15  1  0.625  0.125  0.125  1.0
  Cu  Cu16  1  0.999  0.334  0.334  1.0
  Cu  Cu17  1  0.334  0.999  0.334  1.0
  Cu  Cu18  1  0.916  0.916  0.916  1.0
  Cu  Cu19  1  0.251  0.916  0.916  1.0
  Cu  Cu20  1  0.916  0.251  0.916  1.0
  Cu  Cu21  1  0.916  0.916  0.251  1.0
  Cu  Cu22  1  0.334  0.334  0.999  1.0
  Cu  Cu23  1  0.334  0.334  0.334  1.0
[/CIF]
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The material described by Zr2Cu crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Cu(1) atoms. Cu(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), six equivalent Zr(1), and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Zr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.685
_cell_length_b   8.685
_cell_length_c   8.685
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   463.290
_cell_formula_units_Z   8
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  0.935  0.565  0.565  1.0
  Zr  Zr1  1  0.935  0.565  0.935  1.0
  Zr  Zr2  1  0.685  0.315  0.315  1.0
  Zr  Zr3  1  0.315  0.315  0.685  1.0
  Zr  Zr4  1  0.315  0.685  0.685  1.0
  Zr  Zr5  1  0.565  0.565  0.935  1.0
  Zr  Zr6  1  0.565  0.935  0.935  1.0
  Zr  Zr7  1  0.125  0.125  0.125  1.0
  Zr  Zr8  1  0.935  0.935  0.565  1.0
  Zr  Zr9  1  0.315  0.685  0.315  1.0
  Zr  Zr10  1  0.565  0.935  0.565  1.0
  Zr  Zr11  1  0.685  0.315  0.685  1.0
  Zr  Zr12  1  0.685  0.685  0.315  1.0
  Zr  Zr13  1  0.125  0.625  0.125  1.0
  Zr  Zr14  1  0.125  0.125  0.625  1.0
  Zr  Zr15  1  0.625  0.125  0.125  1.0
  Cu  Cu16  1  0.999  0.334  0.334  1.0
  Cu  Cu17  1  0.334  0.999  0.334  1.0
  Cu  Cu18  1  0.916  0.916  0.916  1.0
  Cu  Cu19  1  0.251  0.916  0.916  1.0
  Cu  Cu20  1  0.916  0.251  0.916  1.0
  Cu  Cu21  1  0.916  0.916  0.251  1.0
  Cu  Cu22  1  0.334  0.334  0.999  1.0
  Cu  Cu23  1  0.334  0.334  0.334  1.0
[/CIF]
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