data_Ca2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   4.92
_cell_angle_alpha   107.4
_cell_angle_beta   107.4
_cell_angle_gamma   31.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsIr
_chemical_formula_sum   'Ca2 As1 Ir1'
_cell_volume   89.32
_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  Ca1  1  0.17  0.0  0.23  1.0
  Ca  Ca2  1  0.51  0.0  0.27  1.0
  As  As0  1  0.82  0.0  0.18  1.0
  Ir  Ir3  1  0.54  0.0  0.34  1.0

data_Ca2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.92
_cell_length_c   6.01
_cell_angle_alpha   107.4
_cell_angle_beta   105.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsIr
_chemical_formula_sum   'Ca2 As1 Ir1'
_cell_volume   89.32
_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  0.23  0.17  1.0
  Ca  Ca1  1  0.0  0.27  0.51  1.0
  As  As2  1  0.0  0.18  0.82  1.0
  Ir  Ir3  1  0.0  0.34  0.54  1.0

Ca Ca As Ir
Ca2IrAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2IrAs cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one As(1) atom. The Ca(1)-As(1) bond length is 2.03 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ir(1) and one As(1) atom. The Ca(2)-Ir(1) bond length is 0.35 Å. The Ca(2)-As(1) bond length is 2.04 Å. Ir(1) is bonded in a single-bond geometry to one Ca(2) atom. As(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Ca(2) atom.