data_Mg6Zn6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Zn6Cu
_chemical_formula_sum   'Mg6 Zn6 Cu1'
_cell_volume   258.06
_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  0.45  0.51  0.17  1.0
  Mg  Mg2  1  0.9  0.0  0.17  1.0
  Mg  Mg3  1  0.55  0.51  0.17  1.0
  Mg  Mg4  1  0.9  0.0  0.68  1.0
  Mg  Mg5  1  0.45  0.51  0.68  1.0
  Mg  Mg6  1  0.55  0.51  0.68  1.0
  Zn  Zn7  1  0.0  0.0  0.02  1.0
  Zn  Zn8  1  0.0  0.0  0.84  1.0
  Zn  Zn9  1  0.0  0.35  0.0  1.0
  Zn  Zn10  1  0.9  0.67  0.0  1.0
  Zn  Zn11  1  0.0  0.35  0.43  1.0
  Zn  Zn12  1  0.9  0.67  0.43  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Mg6Zn6Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Zn6Cu
_chemical_formula_sum   'Mg6 Zn6 Cu1'
_cell_volume   258.06
_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  Mg0  1  0.45  0.51  0.17  1.0
  Mg  Mg1  1  0.45  0.51  0.68  1.0
  Mg  Mg2  1  0.55  0.51  0.17  1.0
  Mg  Mg3  1  0.55  0.51  0.68  1.0
  Mg  Mg4  1  0.9  0.0  0.17  1.0
  Mg  Mg5  1  0.9  0.0  0.68  1.0
  Zn  Zn6  1  0.0  0.0  0.02  1.0
  Zn  Zn7  1  0.0  0.0  0.84  1.0
  Zn  Zn8  1  0.0  0.35  0.0  1.0
  Zn  Zn9  1  0.0  0.35  0.43  1.0
  Zn  Zn10  1  0.9  0.67  0.0  1.0
  Zn  Zn11  1  0.9  0.67  0.43  1.0
  Cu  Cu12  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Cu
Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Cu 0 2 o o o 1 12 + o o 1 6 + o o 1 8 + o o 1 11 o - o 2 11 o o o 3 7 + o o 3 11 o - o 4 5 o o o 5 11 o o o 6 12 o o o 6 7 o o - 6 8 o o o 6 9 - - o 7 12 o o + 7 8 o o + 8 9 - o o 8 12 o o o 9 12 + + o 10 11 - o o 
Mg6CuZn6 crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(3), one Zn(3), and one Zn(5) atom. The Mg(1)-Mg(3) bond length is 0.58 Å. The Mg(1)-Zn(3) bond length is 2.76 Å. The Mg(1)-Zn(5) bond length is 3.20 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(3), one Zn(4), one Zn(5), and one Zn(6) atom. The Mg(2)-Zn(1) bond length is 1.51 Å. The Mg(2)-Zn(3) bond length is 2.38 Å. The Mg(2)-Zn(4) bond length is 2.44 Å. The Mg(2)-Zn(5) bond length is 2.87 Å. The Mg(2)-Zn(6) bond length is 2.92 Å. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to one Mg(1), one Zn(4), and one Zn(6) atom. The Mg(3)-Zn(4) bond length is 2.35 Å. The Mg(3)-Zn(6) bond length is 2.85 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Zn(2), one Zn(5), and one Zn(6) atom. The Mg(4)-Zn(2) bond length is 1.51 Å. The Mg(4)-Zn(5) bond length is 2.87 Å. The Mg(4)-Zn(6) bond length is 2.92 Å. In the fifth Mg site, Mg(5) is bonded in a single-bond geometry to one Mg(6) and one Zn(5) atom. The Mg(5)-Mg(6) bond length is 0.58 Å. The Mg(5)-Zn(5) bond length is 3.20 Å. In the sixth Mg site, Mg(6) is bonded in a distorted single-bond geometry to one Mg(5), one Zn(4), and one Zn(6) atom. The Mg(6)-Zn(4) bond length is 3.34 Å. The Mg(6)-Zn(6) bond length is 2.85 Å. Cu(1) is bonded in a single-bond geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. The Cu(1)-Zn(1) bond length is 0.15 Å. The Cu(1)-Zn(2) bond length is 1.45 Å. The Cu(1)-Zn(3) bond length is 2.03 Å. The Cu(1)-Zn(4) bond length is 1.68 Å. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to one Mg(2), one Cu(1), one Zn(3), and one Zn(4) atom. The Zn(1)-Zn(3) bond length is 2.03 Å. The Zn(1)-Zn(4) bond length is 1.68 Å. In the second Zn site, Zn(2) is bonded in a bent 150 degrees geometry to one Mg(4), one Cu(1), one Zn(3), and one Zn(4) atom. The Zn(2)-Zn(3) bond length is 2.49 Å. The Zn(2)-Zn(4) bond length is 2.21 Å. In the third Zn site, Zn(3) 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(4) atom. The Zn(3)-Zn(4) bond length is 2.23 Å. In the fourth Zn site, Zn(4) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(3), one Mg(6), one Cu(1), one Zn(1), one Zn(2), and one Zn(3) atom. In the fifth Zn site, Zn(5) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), and one Zn(6) atom. The Zn(5)-Zn(6) bond length is 2.23 Å. In the sixth Zn site, Zn(6) is bonded in a 5-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(6), and one Zn(5) atom.