data_CaIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   4.72
_cell_angle_alpha   114.87
_cell_angle_beta   114.87
_cell_angle_gamma   45.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Ir
_chemical_formula_sum   'Ca1 In2 Ir1'
_cell_volume   87.33
_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  0.07  0.0  0.1  1.0
  In  In1  1  0.82  0.0  0.14  1.0
  In  In2  1  0.74  0.0  0.03  1.0
  Ir  Ir3  1  0.99  0.0  0.23  1.0

data_CaIn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.72
_cell_length_c   5.41
_cell_angle_alpha   114.87
_cell_angle_beta   112.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Ir
_chemical_formula_sum   'Ca1 In2 Ir1'
_cell_volume   87.33
_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  0.1  0.07  1.0
  In  In1  1  0.0  0.03  0.74  1.0
  In  In2  1  0.0  0.14  0.82  1.0
  Ir  Ir3  1  0.0  0.23  0.99  1.0

Ca In In Ir
Ca In In Ir 0 3 - o o 1 2 o o o 1 3 o o o 
CaIrIn2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaIrIn2 cluster. Ca(1) is bonded in a single-bond geometry to one Ir(1) atom. The Ca(1)-Ir(1) bond length is 0.87 Å. Ir(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one In(1) atom. The Ir(1)-In(1) bond length is 0.81 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted bent 150 degrees geometry to one Ir(1) and one In(2) atom. The In(1)-In(2) bond length is 0.54 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one In(1) atom.