data_Mg2Zn4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   107.99
_cell_angle_beta   107.99
_cell_angle_gamma   112.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Zn4Cu
_chemical_formula_sum   'Mg2 Zn4 Cu1'
_cell_volume   123.57
_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
  Mg  Mg1  1  0.2  0.0  0.51  1.0
  Mg  Mg2  1  0.0  0.2  0.51  1.0
  Zn  Zn3  1  0.69  0.31  0.02  1.0
  Zn  Zn4  1  0.31  0.69  0.02  1.0
  Zn  Zn5  1  0.31  0.31  0.02  1.0
  Zn  Zn6  1  0.89  0.89  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Mg2Zn4Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   9.04
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   123.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2Zn4Cu
_chemical_formula_sum   'Mg4 Zn8 Cu2'
_cell_volume   247.14
_cell_formula_units_Z   2
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  4  0.09  0.4  0.49  1.0
  Zn  Zn1  4  0.48  0.19  0.98  1.0
  Zn  Zn2  2  0.28  0.0  0.98  1.0
  Zn  Zn3  2  0.39  0.5  -0.0  1.0
  Cu  Cu4  2  0.0  0.0  0.0  1.0

Mg Mg Zn Zn Zn Zn Cu
Mg Mg Zn Zn Zn Zn Cu 0 1 o o o 0 2 o o + 1 3 o o + 2 4 o o o 3 4 o o o 4 6 o o o 5 6 + + o 
Mg2CuZn4 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Cu(1), one Zn(2), one Zn(3), and three equivalent Zn(1) atoms. The Mg(1)-Mg(1) bond length is 1.78 Å. There is one shorter (2.65 Å) and one longer (3.16 Å) Mg(1)-Cu(1) bond length. The Mg(1)-Zn(2) bond length is 2.49 Å. The Mg(1)-Zn(3) bond length is 2.49 Å. There are a spread of Mg(1)-Zn(1) bond distances ranging from 2.62-3.20 Å. Cu(1) is bonded in a distorted linear geometry to four equivalent Mg(1), one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. The Cu(1)-Zn(2) bond length is 1.78 Å. The Cu(1)-Zn(3) bond length is 0.65 Å. Both Cu(1)-Zn(1) bond lengths are 2.76 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1), one Cu(1), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 2.12 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to two equivalent Mg(1), one Cu(1), and two equivalent Zn(1) atoms. In the third Zn site, Zn(3) is bonded in a single-bond geometry to two equivalent Mg(1) and one Cu(1) atom.