data_Ca4Mg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   137.69
_cell_angle_beta   137.69
_cell_angle_gamma   61.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Mg2Cu
_chemical_formula_sum   'Ca8 Mg4 Cu2'
_cell_volume   458.32
_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
  Ca  Ca0  1  0.9  0.26  0.26  1.0
  Ca  Ca1  1  0.74  0.37  0.92  1.0
  Ca  Ca2  1  0.26  0.37  0.26  1.0
  Ca  Ca3  1  0.37  0.26  0.92  1.0
  Ca  Ca4  1  0.26  0.37  0.74  1.0
  Ca  Ca5  1  0.37  0.26  0.41  1.0
  Ca  Ca6  1  0.9  0.26  0.74  1.0
  Ca  Ca7  1  0.74  0.37  0.41  1.0
  Mg  Mg10  1  0.05  0.69  0.0  1.0
  Mg  Mg11  1  0.58  0.95  0.67  1.0
  Mg  Mg12  1  0.05  0.58  0.67  1.0
  Mg  Mg13  1  0.58  0.05  0.0  1.0
  Cu  Cu8  1  0.0  0.0  1.0  1.0
  Cu  Cu9  1  0.0  0.0  0.33  1.0

data_Ca4Mg2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   10.08
_cell_angle_alpha   111.15
_cell_angle_beta   111.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Mg2Cu
_chemical_formula_sum   'Ca8 Mg4 Cu2'
_cell_volume   458.32
_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
  Ca  Ca0  1  0.01  0.26  0.9  1.0
  Ca  Ca1  1  0.12  0.37  0.38  1.0
  Ca  Ca2  1  0.34  0.26  0.71  1.0
  Ca  Ca3  1  0.45  0.37  0.19  1.0
  Ca  Ca4  1  0.52  0.26  0.42  1.0
  Ca  Ca5  1  0.63  0.37  0.89  1.0
  Ca  Ca6  1  0.85  0.26  0.23  1.0
  Ca  Ca7  1  0.97  0.37  0.7  1.0
  Mg  Mg8  1  0.05  0.05  0.64  1.0
  Mg  Mg9  1  0.28  0.95  0.87  1.0
  Mg  Mg10  1  0.69  0.69  0.74  1.0
  Mg  Mg11  1  0.92  0.58  0.97  1.0
  Cu  Cu12  1  0.0  0.0  0.0  1.0
  Cu  Cu13  1  0.67  0.0  0.67  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Mg Mg Mg Mg Cu Cu
Ca4Mg2Cu crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Ca(2), one Mg(3), one Mg(4), one Cu(1), and one Cu(2) atom. The Ca(1)-Ca(2) bond length is 3.33 Å. The Ca(1)-Mg(3) bond length is 2.35 Å. The Ca(1)-Mg(4) bond length is 2.72 Å. The Ca(1)-Cu(1) bond length is 2.45 Å. The Ca(1)-Cu(2) bond length is 2.80 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Ca(7), one Mg(2), and one Cu(1) atom. The Ca(2)-Ca(3) bond length is 3.60 Å. The Ca(2)-Ca(5) bond length is 3.67 Å. The Ca(2)-Ca(6) bond length is 2.96 Å. The Ca(2)-Ca(7) bond length is 2.59 Å. The Ca(2)-Mg(2) bond length is 3.39 Å. The Ca(2)-Cu(1) bond length is 3.67 Å. In the third Ca site, Ca(3) is bonded in a 1-coordinate geometry to one Ca(2), one Ca(6), and one Ca(7) atom. The Ca(3)-Ca(6) bond length is 1.91 Å. The Ca(3)-Ca(7) bond length is 2.96 Å. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one Ca(5), one Ca(7), one Mg(4), and one Cu(2) atom. The Ca(4)-Ca(5) bond length is 2.14 Å. The Ca(4)-Ca(7) bond length is 3.67 Å. The Ca(4)-Mg(4) bond length is 2.30 Å. The Ca(4)-Cu(2) bond length is 3.11 Å. In the fifth Ca site, Ca(5) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), one Mg(1), one Mg(3), and one Cu(2) atom. The Ca(5)-Mg(1) bond length is 3.28 Å. The Ca(5)-Mg(3) bond length is 2.30 Å. The Ca(5)-Cu(2) bond length is 2.94 Å. In the sixth Ca site, Ca(6) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(3), one Ca(7), and one Cu(1) atom. The Ca(6)-Ca(7) bond length is 3.60 Å. The Ca(6)-Cu(1) bond length is 2.94 Å. In the seventh Ca site, Ca(7) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Ca(8), one Mg(1), and one Cu(2) atom. The Ca(7)-Ca(8) bond length is 3.33 Å. The Ca(7)-Mg(1) bond length is 3.39 Å. The Ca(7)-Cu(2) bond length is 3.56 Å. In the eighth Ca site, Ca(8) is bonded in a 1-coordinate geometry to one Ca(7), one Mg(1), one Mg(3), one Mg(4), and one Cu(2) atom. The Ca(8)-Mg(1) bond length is 3.06 Å. The Ca(8)-Mg(3) bond length is 2.72 Å. The Ca(8)-Mg(4) bond length is 2.35 Å. The Ca(8)-Cu(2) bond length is 3.31 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Ca(5), one Ca(7), one Ca(8), one Mg(3), one Cu(1), and one Cu(2) atom. The Mg(1)-Mg(3) bond length is 2.70 Å. The Mg(1)-Cu(1) bond length is 2.94 Å. The Mg(1)-Cu(2) bond length is 2.61 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Ca(2), one Mg(4), and one Cu(1) atom. The Mg(2)-Mg(4) bond length is 2.70 Å. The Mg(2)-Cu(1) bond length is 2.79 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), one Ca(8), one Mg(1), and one Cu(1) atom. The Mg(3)-Cu(1) bond length is 2.96 Å. In the fourth Mg site, Mg(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(8), one Mg(2), and one Cu(2) atom. The Mg(4)-Cu(2) bond length is 2.96 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(6), one Mg(1), one Mg(2), and one Mg(3) atom. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), one Ca(7), one Ca(8), one Mg(1), and one Mg(4) atom.