data_MgZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Cu
_chemical_formula_sum   'Mg2 Zn4 Cu2'
_cell_volume   130.58
_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
  Mg  Mg2  1  0.82  0.0  0.22  1.0
  Mg  Mg3  1  0.0  0.82  0.69  1.0
  Zn  Zn4  1  0.82  0.0  0.31  1.0
  Zn  Zn5  1  0.0  0.82  0.6  1.0
  Zn  Zn6  1  0.0  0.0  0.0  1.0
  Zn  Zn7  1  0.82  0.82  0.0  1.0
  Cu  Cu0  1  0.82  0.0  0.81  1.0
  Cu  Cu1  1  0.0  0.82  0.1  1.0

data_MgZn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZn2Cu
_chemical_formula_sum   'Mg4 Zn8 Cu4'
_cell_volume   261.15
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.69  1.0
  Mg  Mg1  2  0.32  0.5  0.22  1.0
  Zn  Zn2  4  0.41  0.41  0.0  1.0
  Zn  Zn3  2  0.0  0.0  0.6  1.0
  Zn  Zn4  2  0.32  0.5  0.31  1.0
  Cu  Cu5  2  0.0  0.0  0.1  1.0
  Cu  Cu6  2  0.32  0.5  0.81  1.0

Mg Mg Zn Zn Zn Zn Cu Cu
MgCuZn2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgCuZn2 clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a bent 150 degrees geometry to one Cu(2) and one Zn(1) atom. The Mg(1)-Cu(2) bond length is 1.51 Å. The Mg(1)-Zn(1) bond length is 0.91 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one Zn(2) atom. The Mg(2)-Cu(1) bond length is 1.51 Å. The Mg(2)-Zn(2) bond length is 0.91 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Mg(2) and two equivalent Zn(3) atoms. Both Cu(1)-Zn(3) bond lengths are 2.02 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Zn(3) atoms. Both Cu(2)-Zn(3) bond lengths are 1.20 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Mg(1) atom. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Mg(2) atom. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Zn(3) atom. The Zn(3)-Zn(3) bond length is 0.95 Å.