data_CaIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Cl
_chemical_formula_sum   'Ca1 Ir2 Cl1'
_cell_volume   88.76
_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  0.72  0.72  0.75  1.0
  Ir  Ir2  1  0.72  0.72  0.84  1.0
  Ir  Ir3  1  0.0  0.0  0.53  1.0
  Cl  Cl1  1  0.0  0.0  0.17  1.0

data_CaIr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaIr2Cl
_chemical_formula_sum   'Ca2 Ir4 Cl2'
_cell_volume   177.53
_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  0.22  0.5  0.75  1.0
  Ir  Ir1  2  0.0  0.0  0.53  1.0
  Ir  Ir2  2  0.22  0.5  0.84  1.0
  Cl  Cl3  2  0.0  0.0  0.17  1.0

Ca Ir Ir Cl
CaIr2Cl crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Ir(2) atoms. The Ca(1)-Ir(1) bond length is 0.66 Å. There is one shorter (2.15 Å) and two longer (3.12 Å) Ca(1)-Ir(2) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Ca(1) and one Cl(1) atom. The Ir(1)-Cl(1) bond length is 2.89 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Cl(1) atom. The Ir(2)-Cl(1) bond length is 2.67 Å. Cl(1) is bonded in a bent 150 degrees geometry to one Ir(1) and one Ir(2) atom.