data_Ca5Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   9.34
_cell_angle_alpha   110.74
_cell_angle_beta   110.74
_cell_angle_gamma   32.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Cu
_chemical_formula_sum   'Ca5 Cu1'
_cell_volume   213.04
_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  Ca0  1  0.87  0.0  0.06  1.0
  Ca  Ca1  1  0.69  0.0  0.32  1.0
  Ca  Ca2  1  0.46  0.0  0.61  1.0
  Ca  Ca3  1  0.19  0.0  0.55  1.0
  Ca  Ca4  1  0.18  0.0  0.18  1.0
  Cu  Cu5  1  0.05  0.0  0.88  1.0

data_Ca5Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   6.77
_cell_length_c   9.34
_cell_angle_alpha   110.74
_cell_angle_beta   90.0
_cell_angle_gamma   106.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Cu
_chemical_formula_sum   'Ca5 Cu1'
_cell_volume   213.04
_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  Ca0  1  0.0  0.13  0.94  1.0
  Ca  Ca1  1  0.0  0.31  0.68  1.0
  Ca  Ca2  1  0.0  0.54  0.39  1.0
  Ca  Ca3  1  0.0  0.81  0.45  1.0
  Ca  Ca4  1  0.0  0.82  0.82  1.0
  Cu  Cu5  1  0.0  0.95  0.12  1.0

Ca Ca Ca Ca Ca Cu
Ca5Cu crystallizes in the triclinic P1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(5), and one Cu(1) atom. The Ca(1)-Ca(2) bond length is 3.09 Å. The Ca(1)-Ca(5) bond length is 2.01 Å. The Ca(1)-Cu(1) bond length is 2.43 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Ca(5), and two equivalent Ca(2) atoms. The Ca(2)-Ca(3) bond length is 3.52 Å. The Ca(2)-Ca(4) bond length is 3.29 Å. The Ca(2)-Ca(5) bond length is 3.25 Å. Both Ca(2)-Ca(2) bond lengths are 3.77 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one Ca(2) and one Ca(4) atom. The Ca(3)-Ca(4) bond length is 1.72 Å. In the fourth Ca site, Ca(4) is bonded in a distorted water-like geometry to one Ca(2), one Ca(3), and one Cu(1) atom. The Ca(4)-Cu(1) bond length is 3.56 Å. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one Cu(1) atom. The Ca(5)-Cu(1) bond length is 2.65 Å. Cu(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one Ca(5) atom.