data_BaCaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   7.62
_cell_angle_alpha   33.9
_cell_angle_beta   33.9
_cell_angle_gamma   33.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaCu2
_chemical_formula_sum   'Ba1 Ca1 Cu2'
_cell_volume   122.47
_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
  Ba  Ba0  1  0.0  0.0  0.76  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.6  1.0
  Cu  Cu3  1  0.0  0.0  0.91  1.0

data_BaCaCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.69
_cell_length_b   4.44
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   109.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaCu2
_chemical_formula_sum   'Ba2 Ca2 Cu4'
_cell_volume   244.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.24  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.0  0.0  0.09  1.0
  Cu  Cu3  2  0.0  0.0  0.4  1.0

Ba Ca Cu Cu
BaCaCu2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaCaCu2 clusters. Ba(1) is bonded in a linear geometry to one Cu(1) and one Cu(2) atom. The Ba(1)-Cu(1) bond length is 1.16 Å. The Ba(1)-Cu(2) bond length is 1.16 Å. Ca(1) is bonded in a single-bond geometry to one Cu(2) atom. The Ca(1)-Cu(2) bond length is 0.70 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one Ba(1) and one Ca(1) atom.