data_Ca2AgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgIr
_chemical_formula_sum   'Ca2 Ag1 Ir1'
_cell_volume   94.97
_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  0.96  0.96  0.83  1.0
  Ca  Ca2  1  0.0  0.0  0.94  1.0
  Ag  Ag0  1  0.0  0.0  0.71  1.0
  Ir  Ir3  1  0.96  0.96  0.92  1.0

data_Ca2AgIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AgIr
_chemical_formula_sum   'Ca4 Ag2 Ir2'
_cell_volume   189.94
_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  0.0  0.0  0.94  1.0
  Ca  Ca1  2  0.46  0.5  0.83  1.0
  Ag  Ag2  2  0.0  0.0  0.71  1.0
  Ir  Ir3  2  0.46  0.5  0.92  1.0

Ca Ca Ag Ir
Ca Ca Ag Ir 0 3 o o o 0 2 + + o 1 3 - - o 
Ca2IrAg crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2IrAg clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to one Ir(1) and one Ag(1) atom. The Ca(1)-Ir(1) bond length is 0.51 Å. The Ca(1)-Ag(1) bond length is 0.80 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ir(1) atom. The Ca(2)-Ir(1) bond length is 0.24 Å. Ir(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ca(2) atom. Ag(1) is bonded in a single-bond geometry to one Ca(1) atom.