data_CaMgAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgAlCu
_chemical_formula_sum   'Ca1 Mg1 Al1 Cu1'
_cell_volume   77.77
_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
  Ca  Ca1  1  0.08  0.08  0.08  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.69  0.69  0.69  1.0
  Cu  Cu2  1  0.39  0.39  0.39  1.0

data_CaMgAlCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMgAlCu
_chemical_formula_sum   'Ca3 Mg3 Al3 Cu3'
_cell_volume   233.32
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.92  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Al  Al2  3  0.0  0.0  0.31  1.0
  Cu  Cu3  3  0.0  0.0  0.61  1.0

Ca Mg Al Cu
CaMgCuAl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Mg(1), four equivalent Cu(1), and three equivalent Al(1) atoms. The Ca(1)-Mg(1) bond length is 0.96 Å. There are three shorter (2.78 Å) and one longer (3.59 Å) Ca(1)-Cu(1) bond length. All Ca(1)-Al(1) bond lengths are 2.84 Å. Mg(1) is bonded in a single-bond geometry to one Ca(1), three equivalent Cu(1), and three equivalent Al(1) atoms. All Mg(1)-Cu(1) bond lengths are 2.84 Å. All Mg(1)-Al(1) bond lengths are 2.78 Å. Cu(1) is bonded in a distorted q6 geometry to four equivalent Ca(1), three equivalent Mg(1), and three equivalent Al(1) atoms. All Cu(1)-Al(1) bond lengths are 2.78 Å. Al(1) is bonded in a distorted q6 geometry to three equivalent Ca(1), three equivalent Mg(1), and three equivalent Cu(1) atoms.