data_CaMg4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   4.23
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg4Cu
_chemical_formula_sum   'Ca2 Mg8 Cu2'
_cell_volume   280.26
_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  0.19  0.0  0.06  1.0
  Ca  Ca1  1  0.56  0.0  0.52  1.0
  Mg  Mg4  1  0.18  0.11  0.29  1.0
  Mg  Mg5  1  0.93  0.11  0.29  1.0
  Mg  Mg6  1  0.56  0.11  0.3  1.0
  Mg  Mg7  1  0.81  0.11  0.3  1.0
  Mg  Mg8  1  0.19  0.11  0.36  1.0
  Mg  Mg9  1  0.56  0.11  0.22  1.0
  Mg  Mg10  1  0.0  0.0  0.0  1.0
  Mg  Mg11  1  0.37  0.0  0.0  1.0
  Cu  Cu2  1  0.19  0.0  0.09  1.0
  Cu  Cu3  1  0.56  0.0  0.5  1.0

data_CaMg4Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   7.59
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg4Cu
_chemical_formula_sum   'Ca2 Mg8 Cu2'
_cell_volume   280.26
_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  0.0  0.06  0.19  1.0
  Ca  Ca1  1  0.0  0.52  0.56  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.37  1.0
  Mg  Mg4  1  0.11  0.22  0.56  1.0
  Mg  Mg5  1  0.11  0.29  0.18  1.0
  Mg  Mg6  1  0.11  0.29  0.93  1.0
  Mg  Mg7  1  0.11  0.3  0.56  1.0
  Mg  Mg8  1  0.11  0.3  0.81  1.0
  Mg  Mg9  1  0.11  0.36  0.19  1.0
  Cu  Cu10  1  0.0  0.09  0.19  1.0
  Cu  Cu11  1  0.0  0.5  0.56  1.0

Ca Ca Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu
CaMg4Cu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaMg4Cu cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Mg(7), one Mg(8), and one Cu(1) atom. The Ca(1)-Mg(7) bond length is 1.69 Å. The Ca(1)-Mg(8) bond length is 1.69 Å. The Ca(1)-Cu(1) bond length is 0.20 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Cu(2) atom. The Ca(2)-Cu(2) bond length is 0.20 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted bent 150 degrees geometry to one Mg(5) and one Cu(1) atom. The Mg(1)-Mg(5) bond length is 0.55 Å. The Mg(1)-Cu(1) bond length is 1.60 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Mg(4) and one Mg(7) atom. The Mg(2)-Mg(4) bond length is 1.04 Å. The Mg(2)-Mg(7) bond length is 2.33 Å. In the third Mg site, Mg(3) is bonded in a distorted bent 150 degrees geometry to one Mg(6) and one Cu(2) atom. The Mg(3)-Mg(6) bond length is 0.55 Å. The Mg(3)-Cu(2) bond length is 1.60 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Mg(2) atom. In the fifth Mg site, Mg(5) is bonded in a single-bond geometry to one Mg(1) atom. In the sixth Mg site, Mg(6) is bonded in a single-bond geometry to one Mg(3) and one Mg(8) atom. The Mg(6)-Mg(8) bond length is 2.39 Å. In the seventh Mg site, Mg(7) is bonded in a distorted T-shaped geometry to one Ca(1), one Mg(2), and one Cu(1) atom. The Mg(7)-Cu(1) bond length is 1.76 Å. In the eighth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(6), and one Cu(1) atom. The Mg(8)-Cu(1) bond length is 1.76 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Ca(1), one Mg(1), one Mg(7), and one Mg(8) atom. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Ca(2) and one Mg(3) atom.