data_KCaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.9
_cell_length_b   7.9
_cell_length_c   7.9
_cell_angle_alpha   152.23
_cell_angle_beta   152.23
_cell_angle_gamma   39.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaCu
_chemical_formula_sum   'K1 Ca1 Cu1'
_cell_volume   107.04
_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
  K  K2  1  0.0  0.0  0.33  1.0
  Ca  Ca0  1  0.0  0.0  0.11  1.0
  Cu  Cu1  1  0.0  0.0  0.3  1.0

data_KCaCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   109.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaCu
_chemical_formula_sum   'K2 Ca2 Cu2'
_cell_volume   214.09
_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
  K  K0  2  0.33  0.0  0.33  1.0
  Ca  Ca1  2  0.11  0.0  0.11  1.0
  Cu  Cu2  2  0.3  0.0  0.3  1.0

K Ca Cu
KCaCu crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KCaCu clusters. K(1) is bonded in a single-bond geometry to one Cu(1) atom. The K(1)-Cu(1) bond length is 0.26 Å. Ca(1) is bonded in a single-bond geometry to one Cu(1) atom. The Ca(1)-Cu(1) bond length is 1.45 Å. Cu(1) is bonded in a distorted linear geometry to one K(1) and one Ca(1) atom.