data_CaCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu4
_chemical_formula_sum   'Ca4 Cu16'
_cell_volume   351.07
_cell_formula_units_Z   4
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  0.89  0.89  0.89  1.0
  Ca  Ca1  1  0.45  0.55  0.55  1.0
  Ca  Ca2  1  0.55  0.45  0.55  1.0
  Ca  Ca3  1  0.55  0.55  0.45  1.0
  Cu  Cu4  1  0.49  0.49  0.49  1.0
  Cu  Cu5  1  0.05  0.95  0.95  1.0
  Cu  Cu6  1  0.95  0.05  0.95  1.0
  Cu  Cu7  1  0.95  0.95  0.05  1.0
  Cu  Cu8  1  0.0  0.0  0.77  1.0
  Cu  Cu9  1  0.0  0.0  0.11  1.0
  Cu  Cu10  1  0.0  0.77  0.0  1.0
  Cu  Cu11  1  0.0  0.11  0.0  1.0
  Cu  Cu12  1  0.77  0.0  0.0  1.0
  Cu  Cu13  1  0.11  0.0  0.0  1.0
  Cu  Cu14  1  0.44  0.0  0.22  1.0
  Cu  Cu15  1  0.0  0.44  0.22  1.0
  Cu  Cu16  1  0.0  0.22  0.44  1.0
  Cu  Cu17  1  0.44  0.22  0.0  1.0
  Cu  Cu18  1  0.22  0.44  0.0  1.0
  Cu  Cu19  1  0.22  0.0  0.44  1.0

data_CaCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.57
_cell_length_b   12.57
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCu4
_chemical_formula_sum   'Ca12 Cu48'
_cell_volume   1053.22
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.04  0.07  0.52  1.0
  Ca  Ca1  3  0.0  0.0  0.89  1.0
  Cu  Cu2  18  0.0  0.22  0.22  1.0
  Cu  Cu3  9  0.06  0.03  0.98  1.0
  Cu  Cu4  9  0.08  0.15  0.92  1.0
  Cu  Cu5  9  0.08  0.04  0.04  1.0
  Cu  Cu6  3  0.0  0.0  0.49  1.0

Ca Ca Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu
CaCu4 is Tungsten structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaCu4 clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to three equivalent Cu(2) and three equivalent Cu(3) atoms. All Ca(1)-Cu(2) bond lengths are 1.01 Å. All Ca(1)-Cu(3) bond lengths are 1.66 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Cu(1) and two equivalent Cu(5) atoms. The Ca(2)-Cu(1) bond length is 0.81 Å. Both Ca(2)-Cu(5) bond lengths are 3.13 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(2) atoms. In the second Cu site, Cu(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Cu(4) atom. The Cu(2)-Cu(4) bond length is 0.44 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent Cu(5) atoms. Both Cu(3)-Cu(5) bond lengths are 2.79 Å. In the fourth Cu site, Cu(4) is bonded in a single-bond geometry to one Cu(2) and two equivalent Cu(5) atoms. Both Cu(4)-Cu(5) bond lengths are 2.55 Å. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one Ca(2), one Cu(3), one Cu(4), and two equivalent Cu(5) atoms. Both Cu(5)-Cu(5) bond lengths are 2.79 Å.