data_Ca2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsIr
_chemical_formula_sum   'Ca2 As1 Ir1'
_cell_volume   86.27
_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  0.64  0.64  0.16  1.0
  Ca  Ca2  1  0.64  0.64  0.87  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.01  1.0

data_Ca2AsIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AsIr
_chemical_formula_sum   'Ca4 As2 Ir2'
_cell_volume   172.54
_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
  Ca  Ca0  2  0.14  0.5  0.16  1.0
  Ca  Ca1  2  0.14  0.5  0.87  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.01  1.0

Ca Ca As Ir
Ca Ca As Ir 0 3 + + o 0 2 + + o 0 1 o o - 1 3 + + + 1 2 + + + 2 3 o o o 
Ca2IrAs crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2IrAs clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Ir(1) atom. The Ca(1)-Ir(1) bond length is 2.04 Å. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to one As(1) atom. The Ca(2)-As(1) bond length is 1.99 Å. Ir(1) is bonded in a distorted single-bond geometry to one Ca(1) and one As(1) atom. The Ir(1)-As(1) bond length is 0.09 Å. As(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Ir(1) atom.