data_CaIr2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   131.01
_cell_angle_beta   131.01
_cell_angle_gamma   71.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Rh
_chemical_formula_sum   'Ca1 Ir2 Rh1'
_cell_volume   65.66
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.03  0.0  0.99  1.0
  Ir  Ir2  1  0.0  0.0  0.97  1.0
  Rh  Rh3  1  0.0  0.03  0.99  1.0

data_CaIr2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   4.9
_cell_angle_alpha   114.49
_cell_angle_beta   114.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Rh
_chemical_formula_sum   'Ca1 Ir2 Rh1'
_cell_volume   65.66
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.97  0.97  0.97  1.0
  Ir  Ir2  1  0.99  0.95  0.95  1.0
  Rh  Rh3  1  0.95  0.99  0.95  1.0

Ca Ir Ir Rh
Ca Ir Ir Rh 0 2 o o - 1 2 o o o 2 3 o o o 
CaIr2Rh crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaIr2Rh cluster. Ca(1) is bonded in a single-bond geometry to one Ir(2) atom. The Ca(1)-Ir(2) bond length is 0.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Ir(2) atom. The Ir(1)-Ir(2) bond length is 0.13 Å. In the second Ir site, Ir(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ir(1), and one Rh(1) atom. The Ir(2)-Rh(1) bond length is 0.13 Å. Rh(1) is bonded in a distorted single-bond geometry to one Ir(2) atom.