data_CaSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   135.05
_cell_angle_beta   135.05
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Ir
_chemical_formula_sum   'Ca1 Sb2 Ir1'
_cell_volume   88.19
_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
  Sb  Sb2  1  0.0  0.0  0.74  1.0
  Sb  Sb3  1  0.0  0.16  0.37  1.0
  Ir  Ir1  1  0.16  0.0  0.37  1.0

data_CaSb2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.64
_cell_angle_alpha   112.47
_cell_angle_beta   112.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Ir
_chemical_formula_sum   'Ca1 Sb2 Ir1'
_cell_volume   88.19
_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
  Sb  Sb1  1  0.26  0.0  0.26  1.0
  Sb  Sb2  1  0.78  0.16  0.78  1.0
  Ir  Ir3  1  0.63  0.0  0.78  1.0

Ca Sb Sb Ir
CaIrSb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaIrSb2 cluster. Ca(1) is bonded in a 3-coordinate geometry to one Ir(1), one Sb(1), and one Sb(2) atom. The Ca(1)-Ir(1) bond length is 1.60 Å. The Ca(1)-Sb(1) bond length is 1.44 Å. The Ca(1)-Sb(2) bond length is 1.60 Å. Ir(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Sb(2) atom. The Ir(1)-Sb(2) bond length is 0.95 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Ir(1) atom.