data_Ca3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   17.03
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cu
_chemical_formula_sum   'Ca18 Cu6'
_cell_volume   757.67
_cell_formula_units_Z   6
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  0.14  0.81  0.94  1.0
  Ca  Ca1  1  0.14  0.21  0.94  1.0
  Ca  Ca2  1  0.14  0.51  0.64  1.0
  Ca  Ca3  1  0.16  0.0  0.84  1.0
  Ca  Ca4  1  0.17  0.33  0.54  1.0
  Ca  Ca5  1  0.17  0.7  0.54  1.0
  Ca  Ca6  1  0.0  0.0  0.87  1.0
  Ca  Ca7  1  0.0  0.34  0.27  1.0
  Ca  Ca8  1  0.0  0.68  0.27  1.0
  Ca  Ca9  1  0.73  0.81  0.94  1.0
  Ca  Ca10  1  0.73  0.21  0.94  1.0
  Ca  Ca11  1  0.73  0.51  0.64  1.0
  Ca  Ca12  1  0.71  0.0  0.84  1.0
  Ca  Ca13  1  0.7  0.33  0.54  1.0
  Ca  Ca14  1  0.7  0.7  0.54  1.0
  Ca  Ca15  1  0.44  0.51  0.6  1.0
  Ca  Ca16  1  0.44  0.83  0.21  1.0
  Ca  Ca17  1  0.44  0.2  0.21  1.0
  Cu  Cu18  1  0.0  0.51  0.24  1.0
  Cu  Cu19  1  0.0  0.81  0.36  1.0
  Cu  Cu20  1  0.0  0.21  0.36  1.0
  Cu  Cu21  1  0.44  0.0  0.23  1.0
  Cu  Cu22  1  0.44  0.32  0.11  1.0
  Cu  Cu23  1  0.44  0.7  0.11  1.0

data_Ca3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.48
_cell_length_b   6.87
_cell_length_c   17.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cu
_chemical_formula_sum   'Ca18 Cu6'
_cell_volume   757.67
_cell_formula_units_Z   6
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  0.21  0.44  0.2  1.0
  Ca  Ca1  1  0.21  0.44  0.83  1.0
  Ca  Ca2  1  0.27  0.0  0.34  1.0
  Ca  Ca3  1  0.27  0.0  0.68  1.0
  Ca  Ca4  1  0.54  0.17  0.33  1.0
  Ca  Ca5  1  0.54  0.17  0.7  1.0
  Ca  Ca6  1  0.54  0.7  0.33  1.0
  Ca  Ca7  1  0.54  0.7  0.7  1.0
  Ca  Ca8  1  0.6  0.44  0.51  1.0
  Ca  Ca9  1  0.64  0.14  0.51  1.0
  Ca  Ca10  1  0.64  0.73  0.51  1.0
  Ca  Ca11  1  0.84  0.16  0.0  1.0
  Ca  Ca12  1  0.84  0.71  0.0  1.0
  Ca  Ca13  1  0.87  0.0  0.0  1.0
  Ca  Ca14  1  0.94  0.14  0.21  1.0
  Ca  Ca15  1  0.94  0.14  0.81  1.0
  Ca  Ca16  1  0.94  0.73  0.21  1.0
  Ca  Ca17  1  0.94  0.73  0.81  1.0
  Cu  Cu18  1  0.11  0.44  0.32  1.0
  Cu  Cu19  1  0.11  0.44  0.7  1.0
  Cu  Cu20  1  0.23  0.44  0.0  1.0
  Cu  Cu21  1  0.24  0.0  0.51  1.0
  Cu  Cu22  1  0.36  0.0  0.21  1.0
  Cu  Cu23  1  0.36  0.0  0.81  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Cu Cu Cu Cu Cu Cu
Ca3Cu crystallizes in the triclinic P1 space group. There are eighteen inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(10), one Cu(2), and one Cu(6) atom. The Ca(1)-Ca(10) bond length is 2.77 Å. The Ca(1)-Cu(2) bond length is 2.94 Å. The Ca(1)-Cu(6) bond length is 3.03 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one Ca(11), one Cu(3), and one Cu(5) atom. The Ca(2)-Ca(11) bond length is 2.77 Å. The Ca(2)-Cu(3) bond length is 2.94 Å. The Ca(2)-Cu(5) bond length is 3.03 Å. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to one Ca(12), one Ca(16), and one Cu(1) atom. The Ca(3)-Ca(12) bond length is 2.83 Å. The Ca(3)-Ca(16) bond length is 2.03 Å. The Ca(3)-Cu(1) bond length is 2.74 Å. In the fourth Ca site, Ca(4) is bonded in a distorted bent 120 degrees geometry to one Ca(7) and one Cu(4) atom. The Ca(4)-Ca(7) bond length is 1.15 Å. The Ca(4)-Cu(4) bond length is 3.17 Å. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Ca(8) and one Cu(3) atom. The Ca(5)-Ca(8) bond length is 2.13 Å. The Ca(5)-Cu(3) bond length is 2.51 Å. In the sixth Ca site, Ca(6) is bonded in a 2-coordinate geometry to one Ca(9) and one Cu(2) atom. The Ca(6)-Ca(9) bond length is 2.13 Å. The Ca(6)-Cu(2) bond length is 2.51 Å. In the seventh Ca site, Ca(7) is bonded in a 2-coordinate geometry to one Ca(13) and one Ca(4) atom. The Ca(7)-Ca(13) bond length is 2.03 Å. In the eighth Ca site, Ca(8) is bonded in a 1-coordinate geometry to one Ca(5), one Cu(1), and one Cu(3) atom. The Ca(8)-Cu(1) bond length is 2.90 Å. The Ca(8)-Cu(3) bond length is 2.28 Å. In the ninth Ca site, Ca(9) is bonded in a 1-coordinate geometry to one Ca(6), one Cu(1), and one Cu(2) atom. The Ca(9)-Cu(1) bond length is 2.90 Å. The Ca(9)-Cu(2) bond length is 2.28 Å. In the tenth Ca site, Ca(10) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(13), one Ca(15), one Ca(17), one Cu(2), and one Cu(6) atom. The Ca(10)-Ca(13) bond length is 3.24 Å. The Ca(10)-Ca(15) bond length is 3.21 Å. The Ca(10)-Ca(17) bond length is 2.72 Å. The Ca(10)-Cu(2) bond length is 3.33 Å. The Ca(10)-Cu(6) bond length is 3.03 Å. In the eleventh Ca site, Ca(11) is bonded in a 5-coordinate geometry to one Ca(14), one Ca(18), one Ca(2), one Cu(3), and one Cu(5) atom. The Ca(11)-Ca(14) bond length is 3.21 Å. The Ca(11)-Ca(18) bond length is 2.72 Å. The Ca(11)-Cu(3) bond length is 3.33 Å. The Ca(11)-Cu(5) bond length is 3.03 Å. In the twelfth Ca site, Ca(12) is bonded in a 5-coordinate geometry to one Ca(14), one Ca(15), one Ca(16), one Ca(3), and one Cu(1) atom. The Ca(12)-Ca(14) bond length is 3.24 Å. The Ca(12)-Ca(15) bond length is 3.24 Å. The Ca(12)-Ca(16) bond length is 2.03 Å. The Ca(12)-Cu(1) bond length is 3.17 Å. In the thirteenth Ca site, Ca(13) is bonded in a distorted bent 120 degrees geometry to one Ca(10), one Ca(7), and one Cu(4) atom. The Ca(13)-Cu(4) bond length is 3.17 Å. In the fourteenth Ca site, Ca(14) is bonded in a 2-coordinate geometry to one Ca(11), one Ca(12), one Cu(3), and one Cu(5) atom. The Ca(14)-Cu(3) bond length is 3.03 Å. The Ca(14)-Cu(5) bond length is 3.33 Å. In the fifteenth Ca site, Ca(15) is bonded in a 2-coordinate geometry to one Ca(10), one Ca(12), one Cu(2), and one Cu(6) atom. The Ca(15)-Cu(2) bond length is 3.03 Å. The Ca(15)-Cu(6) bond length is 3.33 Å. In the sixteenth Ca site, Ca(16) is bonded in a linear geometry to one Ca(12) and one Ca(3) atom. In the seventeenth Ca site, Ca(17) is bonded in a 1-coordinate geometry to one Ca(10), one Cu(2), one Cu(4), and one Cu(6) atom. The Ca(17)-Cu(2) bond length is 3.17 Å. The Ca(17)-Cu(4) bond length is 2.90 Å. The Ca(17)-Cu(6) bond length is 2.28 Å. In the eighteenth Ca site, Ca(18) is bonded in a distorted single-bond geometry to one Ca(11), one Cu(3), one Cu(4), and one Cu(5) atom. The Ca(18)-Cu(3) bond length is 3.17 Å. The Ca(18)-Cu(4) bond length is 3.34 Å. The Ca(18)-Cu(5) bond length is 2.28 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one Ca(12), one Ca(3), one Ca(8), and one Ca(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(10), one Ca(15), one Ca(17), one Ca(6), and one Ca(9) atom. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one Ca(11), one Ca(14), one Ca(18), one Ca(2), one Ca(5), and one Ca(8) atom. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one Ca(13), one Ca(17), one Ca(18), and one Ca(4) atom. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one Ca(11), one Ca(14), one Ca(18), and one Ca(2) atom. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(10), one Ca(15), and one Ca(17) atom.