The compound described by CaCu crystallizes in the orthorhombic Pnma space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one Cu(4), two equivalent Cu(1), and four equivalent Cu(5) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent Cu(3) and four equivalent Cu(2) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to two equivalent Cu(1), two equivalent Cu(4), and three equivalent Cu(5) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(3), two equivalent Ca(5), and two equivalent Cu(4) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to one Ca(3), two equivalent Ca(4), four equivalent Ca(2), and two equivalent Cu(3) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), three equivalent Ca(2), and two equivalent Cu(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), two equivalent Ca(5), and two equivalent Cu(1) atoms. In the fifth Cu site, Cu(5) is bonded in a 9-coordinate geometry to three equivalent Ca(5), four equivalent Ca(1), and two equivalent Cu(5) atoms. is represented by the CIF file [CIF]
data_CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.196
_cell_length_b   5.757
_cell_length_c   39.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   944.776
_cell_formula_units_Z   20
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  0.750  0.377  0.536  1.0
  Ca  Ca1  1  0.250  0.373  0.764  1.0
  Ca  Ca2  1  0.250  0.623  0.464  1.0
  Ca  Ca3  1  0.750  0.373  0.136  1.0
  Ca  Ca4  1  0.250  0.627  0.864  1.0
  Ca  Ca5  1  0.250  0.127  0.264  1.0
  Ca  Ca6  1  0.750  0.127  0.636  1.0
  Ca  Ca7  1  0.250  0.877  0.964  1.0
  Ca  Ca8  1  0.250  0.623  0.664  1.0
  Ca  Ca9  1  0.750  0.627  0.236  1.0
  Ca  Ca10  1  0.250  0.873  0.364  1.0
  Ca  Ca11  1  0.750  0.873  0.736  1.0
  Ca  Ca12  1  0.750  0.378  0.936  1.0
  Ca  Ca13  1  0.250  0.877  0.164  1.0
  Ca  Ca14  1  0.750  0.122  0.436  1.0
  Ca  Ca15  1  0.750  0.123  0.836  1.0
  Ca  Ca16  1  0.250  0.622  0.064  1.0
  Ca  Ca17  1  0.750  0.123  0.036  1.0
  Ca  Ca18  1  0.750  0.377  0.336  1.0
  Ca  Ca19  1  0.250  0.878  0.564  1.0
  Cu  Cu20  1  0.250  0.400  0.594  1.0
  Cu  Cu21  1  0.250  0.850  0.795  1.0
  Cu  Cu22  1  0.250  0.650  0.295  1.0
  Cu  Cu23  1  0.750  0.851  0.306  1.0
  Cu  Cu24  1  0.750  0.898  0.105  1.0
  Cu  Cu25  1  0.750  0.350  0.705  1.0
  Cu  Cu26  1  0.250  0.102  0.895  1.0
  Cu  Cu27  1  0.750  0.600  0.406  1.0
  Cu  Cu28  1  0.750  0.900  0.906  1.0
  Cu  Cu29  1  0.750  0.602  0.605  1.0
  Cu  Cu30  1  0.750  0.600  0.006  1.0
  Cu  Cu31  1  0.250  0.100  0.094  1.0
  Cu  Cu32  1  0.750  0.649  0.806  1.0
  Cu  Cu33  1  0.250  0.100  0.494  1.0
  Cu  Cu34  1  0.750  0.900  0.506  1.0
  Cu  Cu35  1  0.250  0.398  0.395  1.0
  Cu  Cu36  1  0.250  0.400  0.994  1.0
  Cu  Cu37  1  0.250  0.149  0.694  1.0
  Cu  Cu38  1  0.250  0.351  0.194  1.0
  Cu  Cu39  1  0.750  0.150  0.205  1.0
[/CIF]
.
The compound described by CaCu crystallizes in the orthorhombic Pnma space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one Cu(4), two equivalent Cu(1), and four equivalent Cu(5) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent Cu(3) and four equivalent Cu(2) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to two equivalent Cu(1), two equivalent Cu(4), and three equivalent Cu(5) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(3), two equivalent Ca(5), and two equivalent Cu(4) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to one Ca(3), two equivalent Ca(4), four equivalent Ca(2), and two equivalent Cu(3) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), three equivalent Ca(2), and two equivalent Cu(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), two equivalent Ca(5), and two equivalent Cu(1) atoms. In the fifth Cu site, Cu(5) is bonded in a 9-coordinate geometry to three equivalent Ca(5), four equivalent Ca(1), and two equivalent Cu(5) atoms. is represented by the CIF file [CIF]
data_CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.196
_cell_length_b   5.757
_cell_length_c   39.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   944.776
_cell_formula_units_Z   20
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  0.750  0.377  0.536  1.0
  Ca  Ca1  1  0.250  0.373  0.764  1.0
  Ca  Ca2  1  0.250  0.623  0.464  1.0
  Ca  Ca3  1  0.750  0.373  0.136  1.0
  Ca  Ca4  1  0.250  0.627  0.864  1.0
  Ca  Ca5  1  0.250  0.127  0.264  1.0
  Ca  Ca6  1  0.750  0.127  0.636  1.0
  Ca  Ca7  1  0.250  0.877  0.964  1.0
  Ca  Ca8  1  0.250  0.623  0.664  1.0
  Ca  Ca9  1  0.750  0.627  0.236  1.0
  Ca  Ca10  1  0.250  0.873  0.364  1.0
  Ca  Ca11  1  0.750  0.873  0.736  1.0
  Ca  Ca12  1  0.750  0.378  0.936  1.0
  Ca  Ca13  1  0.250  0.877  0.164  1.0
  Ca  Ca14  1  0.750  0.122  0.436  1.0
  Ca  Ca15  1  0.750  0.123  0.836  1.0
  Ca  Ca16  1  0.250  0.622  0.064  1.0
  Ca  Ca17  1  0.750  0.123  0.036  1.0
  Ca  Ca18  1  0.750  0.377  0.336  1.0
  Ca  Ca19  1  0.250  0.878  0.564  1.0
  Cu  Cu20  1  0.250  0.400  0.594  1.0
  Cu  Cu21  1  0.250  0.850  0.795  1.0
  Cu  Cu22  1  0.250  0.650  0.295  1.0
  Cu  Cu23  1  0.750  0.851  0.306  1.0
  Cu  Cu24  1  0.750  0.898  0.105  1.0
  Cu  Cu25  1  0.750  0.350  0.705  1.0
  Cu  Cu26  1  0.250  0.102  0.895  1.0
  Cu  Cu27  1  0.750  0.600  0.406  1.0
  Cu  Cu28  1  0.750  0.900  0.906  1.0
  Cu  Cu29  1  0.750  0.602  0.605  1.0
  Cu  Cu30  1  0.750  0.600  0.006  1.0
  Cu  Cu31  1  0.250  0.100  0.094  1.0
  Cu  Cu32  1  0.750  0.649  0.806  1.0
  Cu  Cu33  1  0.250  0.100  0.494  1.0
  Cu  Cu34  1  0.750  0.900  0.506  1.0
  Cu  Cu35  1  0.250  0.398  0.395  1.0
  Cu  Cu36  1  0.250  0.400  0.994  1.0
  Cu  Cu37  1  0.250  0.149  0.694  1.0
  Cu  Cu38  1  0.250  0.351  0.194  1.0
  Cu  Cu39  1  0.750  0.150  0.205  1.0
[/CIF]
.