data_Mg5Cu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Cu4
_chemical_formula_sum   'Mg10 Cu8'
_cell_volume   297.44
_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  Mg8  1  0.27  0.0  0.14  1.0
  Mg  Mg9  1  0.87  0.96  0.14  1.0
  Mg  Mg10  1  0.81  0.87  0.14  1.0
  Mg  Mg11  1  0.62  0.0  0.38  1.0
  Mg  Mg12  1  0.19  0.87  0.38  1.0
  Mg  Mg13  1  0.13  0.96  0.38  1.0
  Mg  Mg14  1  0.0  0.55  0.76  1.0
  Mg  Mg15  1  0.94  0.28  0.0  1.0
  Mg  Mg16  1  0.94  0.28  0.76  1.0
  Mg  Mg17  1  0.0  0.55  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.76  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.92  0.0  0.14  1.0
  Cu  Cu3  1  0.54  0.26  0.14  1.0
  Cu  Cu4  1  0.48  0.57  0.14  1.0
  Cu  Cu5  1  0.97  0.0  0.38  1.0
  Cu  Cu6  1  0.52  0.57  0.38  1.0
  Cu  Cu7  1  0.46  0.26  0.38  1.0

data_Mg5Cu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Cu4
_chemical_formula_sum   'Mg10 Cu8'
_cell_volume   297.44
_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  -0.0  0.94  0.28  1.0
  Mg  Mg1  1  -0.0  0.0  0.55  1.0
  Mg  Mg2  1  0.14  0.27  0.0  1.0
  Mg  Mg3  1  0.14  0.81  0.87  1.0
  Mg  Mg4  1  0.14  0.87  0.96  1.0
  Mg  Mg5  1  0.38  0.13  0.96  1.0
  Mg  Mg6  1  0.38  0.19  0.87  1.0
  Mg  Mg7  1  0.38  0.62  0.0  1.0
  Mg  Mg8  1  0.76  0.0  0.55  1.0
  Mg  Mg9  1  0.76  0.94  0.28  1.0
  Cu  Cu10  1  0.0  0.0  0.0  1.0
  Cu  Cu11  1  0.14  0.48  0.57  1.0
  Cu  Cu12  1  0.14  0.54  0.26  1.0
  Cu  Cu13  1  0.14  0.92  0.0  1.0
  Cu  Cu14  1  0.38  0.46  0.26  1.0
  Cu  Cu15  1  0.38  0.52  0.57  1.0
  Cu  Cu16  1  0.38  0.97  0.0  1.0
  Cu  Cu17  1  0.76  0.0  0.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Cu Cu
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Cu Cu 0 5 o - o 0 4 o - o 0 3 o o o 1 12 o + o 1 2 o o o 1 3 o + o 1 11 + + o 1 15 o + o 2 3 o + o 3 4 o - o 3 13 o o o 3 17 o o o 3 16 o - o 3 12 o o o 3 7 o o o 3 15 o o o 3 8 o o o 4 5 o o o 5 15 - + o 6 9 o o + 7 8 o o - 10 11 o o + 11 12 - o o 12 15 o o o 13 17 o o o 14 16 o o o 
Mg5Cu4 crystallizes in the triclinic P1 space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Mg(5), one Mg(6), one Cu(2), one Cu(4), and one Cu(8) atom. The Mg(1)-Mg(5) bond length is 1.60 Å. The Mg(1)-Mg(6) bond length is 1.62 Å. The Mg(1)-Cu(2) bond length is 2.24 Å. The Mg(1)-Cu(4) bond length is 2.11 Å. The Mg(1)-Cu(8) bond length is 2.28 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(3) and one Cu(3) atom. The Mg(2)-Mg(3) bond length is 0.65 Å. The Mg(2)-Cu(3) bond length is 0.37 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to one Mg(2), one Cu(5), and one Cu(7) atom. The Mg(3)-Cu(5) bond length is 2.47 Å. The Mg(3)-Cu(7) bond length is 2.69 Å. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one Cu(4), one Cu(6), one Cu(7), and one Cu(8) atom. The Mg(4)-Cu(4) bond length is 2.78 Å. The Mg(4)-Cu(6) bond length is 2.73 Å. The Mg(4)-Cu(7) bond length is 3.06 Å. The Mg(4)-Cu(8) bond length is 2.91 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1) and one Mg(6) atom. The Mg(5)-Mg(6) bond length is 1.04 Å. In the sixth Mg site, Mg(6) is bonded in a 1-coordinate geometry to one Mg(1), one Mg(5), one Cu(1), one Cu(6), and one Cu(8) atom. The Mg(6)-Cu(1) bond length is 2.43 Å. The Mg(6)-Cu(6) bond length is 1.47 Å. The Mg(6)-Cu(8) bond length is 2.47 Å. In the seventh Mg site, Mg(7) is bonded in a 1-coordinate geometry to one Mg(10) atom. The Mg(7)-Mg(10) bond length is 1.32 Å. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(9), one Cu(2), one Cu(3), and one Cu(4) atom. The Mg(8)-Mg(10) bond length is 2.00 Å. The Mg(8)-Mg(9) bond length is 1.32 Å. The Mg(8)-Cu(2) bond length is 2.44 Å. The Mg(8)-Cu(3) bond length is 2.24 Å. The Mg(8)-Cu(4) bond length is 3.22 Å. In the ninth Mg site, Mg(9) is bonded in a 2-coordinate geometry to one Mg(8) and one Cu(1) atom. The Mg(9)-Cu(1) bond length is 2.44 Å. In the tenth Mg site, Mg(10) is bonded in a 1-coordinate geometry to one Mg(7) and one Mg(8) atom. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Mg(6), one Mg(9), one Cu(2), and one Cu(6) atom. The Cu(1)-Cu(2) bond length is 1.32 Å. The Cu(1)-Cu(6) bond length is 2.11 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(8), one Cu(1), and one Cu(3) atom. The Cu(2)-Cu(3) bond length is 1.00 Å. In the third Cu site, Cu(3) is bonded in a single-bond geometry to one Mg(2), one Mg(8), and one Cu(2) atom. In the fourth Cu site, Cu(4) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(4), one Mg(8), and one Cu(8) atom. The Cu(4)-Cu(8) bond length is 1.47 Å. In the fifth Cu site, Cu(5) is bonded in a distorted L-shaped geometry to one Mg(3) and one Cu(7) atom. The Cu(5)-Cu(7) bond length is 1.35 Å. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one Mg(4), one Mg(6), and one Cu(1) atom. In the seventh Cu site, Cu(7) is bonded in a distorted single-bond geometry to one Mg(3), one Mg(4), one Cu(5), and one Cu(8) atom. The Cu(7)-Cu(8) bond length is 2.25 Å. In the eighth Cu site, Cu(8) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(4), one Mg(6), one Cu(4), and one Cu(7) atom.