data_MgZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Cu
_chemical_formula_sum   'Mg2 Zn4 Cu2'
_cell_volume   142.35
_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  0.38  0.07  0.57  1.0
  Mg  Mg3  1  0.38  0.93  0.19  1.0
  Zn  Zn4  1  0.64  0.67  0.57  1.0
  Zn  Zn5  1  0.13  0.33  0.19  1.0
  Zn  Zn6  1  0.13  0.67  0.57  1.0
  Zn  Zn7  1  0.64  0.33  0.19  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.38  1.0

data_MgZn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   105.21
_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   142.35
_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  Mg0  1  0.19  0.38  0.93  1.0
  Mg  Mg1  1  0.57  0.38  0.07  1.0
  Zn  Zn2  1  0.19  0.13  0.33  1.0
  Zn  Zn3  1  0.19  0.64  0.33  1.0
  Zn  Zn4  1  0.57  0.13  0.67  1.0
  Zn  Zn5  1  0.57  0.64  0.67  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.38  0.0  0.0  1.0

Mg Mg Zn Zn Zn Zn Cu Cu
Mg Mg Zn Zn Zn Zn Cu Cu 0 7 o o o 0 4 o - o 0 1 o - o 0 2 o - o 0 5 o o o 1 4 o o o 1 6 o + o 1 7 o + o 1 5 o + o 1 2 o o o 2 4 o o o 2 4 + o o 2 5 o o o 2 7 + + o 2 6 + + + 3 6 o o o 3 7 o o o 3 4 o o o 3 5 o o o 3 5 - o o 4 7 o + o 6 7 o o o 
MgCuZn2 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Mg(2), one Cu(1), one Cu(2), one Zn(3), one Zn(4), and two equivalent Zn(1) atoms. The Mg(1)-Mg(2) bond length is 1.93 Å. The Mg(1)-Cu(1) bond length is 2.92 Å. The Mg(1)-Cu(2) bond length is 2.25 Å. The Mg(1)-Zn(3) bond length is 2.28 Å. The Mg(1)-Zn(4) bond length is 2.50 Å. There is one shorter (2.91 Å) and one longer (3.30 Å) Mg(1)-Zn(1) bond length. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), one Zn(1), one Zn(3), and one Zn(4) atom. The Mg(2)-Cu(1) bond length is 2.43 Å. The Mg(2)-Cu(2) bond length is 2.43 Å. The Mg(2)-Zn(1) bond length is 2.91 Å. The Mg(2)-Zn(3) bond length is 2.50 Å. The Mg(2)-Zn(4) bond length is 2.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), one Cu(2), one Zn(1), one Zn(2), and one Zn(3) atom. The Cu(1)-Cu(2) bond length is 1.79 Å. The Cu(1)-Zn(1) bond length is 3.12 Å. The Cu(1)-Zn(2) bond length is 1.99 Å. The Cu(1)-Zn(3) bond length is 2.97 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Cu(1), one Zn(1), one Zn(2), and one Zn(3) atom. The Cu(2)-Zn(1) bond length is 2.51 Å. The Cu(2)-Zn(2) bond length is 1.99 Å. The Cu(2)-Zn(3) bond length is 2.31 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(1), one Cu(1), one Cu(2), one Zn(4), and two equivalent Zn(3) atoms. The Zn(1)-Zn(4) bond length is 2.62 Å. There is one shorter (2.74 Å) and one longer (2.83 Å) Zn(1)-Zn(3) bond length. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(2), and one Zn(3) atom. The Zn(2)-Zn(3) bond length is 2.62 Å. In the third Zn site, Zn(3) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Cu(1), one Cu(2), one Zn(2), and two equivalent Zn(1) atoms. In the fourth Zn site, Zn(4) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), and one Zn(1) atom.