The material described by CuZr crystallizes in the monoclinic Cm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one Cu(2), two equivalent Cu(1), and four equivalent Cu(3) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), and four equivalent Cu(3) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and three equivalent Cu(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Zr(2), two equivalent Zr(1), four equivalent Zr(3), one Cu(2), and two equivalent Cu(3) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Zr(2), four equivalent Zr(3), one Cu(1), and two equivalent Cu(3) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), three equivalent Zr(3), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.264
_cell_length_c   5.269
_cell_angle_alpha   82.037
_cell_angle_beta   82.037
_cell_angle_gamma   102.877
_symmetry_Int_Tables_number   1
_cell_volume   138.784
_cell_formula_units_Z   4
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  0.908  0.908  0.990  1.0
  Zr  Zr1  1  0.411  0.411  0.022  1.0
  Zr  Zr2  1  0.823  0.267  0.410  1.0
  Zr  Zr3  1  0.267  0.823  0.410  1.0
  Cu  Cu4  1  0.717  0.717  0.548  1.0
  Cu  Cu5  1  0.302  0.302  0.565  1.0
  Cu  Cu6  1  0.448  0.948  0.850  1.0
  Cu  Cu7  1  0.948  0.448  0.850  1.0
[/CIF]
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The material described by CuZr crystallizes in the monoclinic Cm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one Cu(2), two equivalent Cu(1), and four equivalent Cu(3) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), and four equivalent Cu(3) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and three equivalent Cu(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Zr(2), two equivalent Zr(1), four equivalent Zr(3), one Cu(2), and two equivalent Cu(3) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Zr(2), four equivalent Zr(3), one Cu(1), and two equivalent Cu(3) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), three equivalent Zr(3), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.264
_cell_length_c   5.269
_cell_angle_alpha   82.037
_cell_angle_beta   82.037
_cell_angle_gamma   102.877
_symmetry_Int_Tables_number   1
_cell_volume   138.784
_cell_formula_units_Z   4
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  0.908  0.908  0.990  1.0
  Zr  Zr1  1  0.411  0.411  0.022  1.0
  Zr  Zr2  1  0.823  0.267  0.410  1.0
  Zr  Zr3  1  0.267  0.823  0.410  1.0
  Cu  Cu4  1  0.717  0.717  0.548  1.0
  Cu  Cu5  1  0.302  0.302  0.565  1.0
  Cu  Cu6  1  0.448  0.948  0.850  1.0
  Cu  Cu7  1  0.948  0.448  0.850  1.0
[/CIF]
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