The compound described by Mg6ZrCu crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(3), two equivalent Zr(1), and one Cu(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(3), two equivalent Zr(1), and two equivalent Cu(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form distorted MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Zr(1)Mg10Cu2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Cu2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3) and two equivalent Cu(1) atoms. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms to form distorted ZrMg10Cu2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Cu2 cuboctahedra. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Mg6ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.883
_cell_length_b   5.953
_cell_length_c   6.486
_cell_angle_alpha   117.315
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.524
_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
  Cu  Cu0  1  0.500  0.649  0.298  1.0
  Mg  Mg1  1  0.500  0.682  0.865  1.0
  Mg  Mg2  1  0.500  0.184  0.865  1.0
  Mg  Mg3  1  1.000  0.833  0.162  1.0
  Mg  Mg4  1  1.000  0.328  0.162  1.0
  Mg  Mg5  1  1.000  0.335  0.669  1.0
  Mg  Mg6  1  1.000  0.805  0.610  1.0
  Zr  Zr7  1  0.500  0.184  0.369  1.0
[/CIF]
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The compound described by Mg6ZrCu crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(3), two equivalent Zr(1), and one Cu(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(3), two equivalent Zr(1), and two equivalent Cu(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form distorted MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Zr(1)Mg10Cu2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Cu2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3) and two equivalent Cu(1) atoms. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms to form distorted ZrMg10Cu2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Cu2 cuboctahedra. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Mg6ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.883
_cell_length_b   5.953
_cell_length_c   6.486
_cell_angle_alpha   117.315
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.524
_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
  Cu  Cu0  1  0.500  0.649  0.298  1.0
  Mg  Mg1  1  0.500  0.682  0.865  1.0
  Mg  Mg2  1  0.500  0.184  0.865  1.0
  Mg  Mg3  1  1.000  0.833  0.162  1.0
  Mg  Mg4  1  1.000  0.328  0.162  1.0
  Mg  Mg5  1  1.000  0.335  0.669  1.0
  Mg  Mg6  1  1.000  0.805  0.610  1.0
  Zr  Zr7  1  0.500  0.184  0.369  1.0
[/CIF]
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