data_KCa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.4
_cell_length_b   10.4
_cell_length_c   10.4
_cell_angle_alpha   23.71
_cell_angle_beta   23.71
_cell_angle_gamma   23.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ir
_chemical_formula_sum   'K1 Ca2 Ir1'
_cell_volume   159.66
_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  K3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.42  1.0
  Ca  Ca1  1  0.0  0.0  0.88  1.0
  Ir  Ir2  1  0.0  0.0  0.15  1.0

data_KCa2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.4
_cell_length_b   4.27
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCa2Ir
_chemical_formula_sum   'K2 Ca4 Ir2'
_cell_volume   319.32
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.12  1.0
  Ca  Ca2  2  0.0  0.0  0.58  1.0
  Ir  Ir3  2  0.0  0.0  0.85  1.0

K Ca Ca Ir
KCa2Ir is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KCa2Ir clusters. K(1) is bonded in a linear geometry to one Ca(2) and one Ir(1) atom. The K(1)-Ca(2) bond length is 1.22 Å. The K(1)-Ir(1) bond length is 1.56 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ir(1) atom. The Ca(1)-Ir(1) bond length is 2.78 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one K(1) atom. Ir(1) is bonded in a distorted linear geometry to one K(1) and one Ca(1) atom.