data_CaIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Cl
_chemical_formula_sum   'Ca1 Ir2 Cl1'
_cell_volume   70.08
_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  0.55  1.0
  Ir  Ir2  1  0.51  0.0  0.15  1.0
  Ir  Ir3  1  0.51  0.0  0.95  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaIr2Cl
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   2.97
_cell_length_b   5.19
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   CaIr2Cl
_chemical_formula_sum   'Ca2 Ir4 Cl2'
_cell_volume   140.18
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.55  1.0
  Ir  Ir1  2  0.0  0.5  0.15  1.0
  Ir  Ir2  2  0.0  0.5  0.95  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Ca Ir Ir Cl
Ca Ir Ir Cl 0 0 + + o 0 0 o + o 0 0 + o o 1 3 o o o 1 3 + o o 1 2 o o - 2 3 o o + 2 3 + o + 
CaIr2Cl crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ca(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. There are four shorter (2.97 Å) and two longer (3.01 Å) Ca(1)-Ca(1) bond lengths. There is one shorter (3.94 Å) and one longer (3.95 Å) Ca(1)-Ir(1) bond length. There is one shorter (3.94 Å) and one longer (3.95 Å) Ca(1)-Ir(2) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Ir(2), and two equivalent Cl(1) atoms. The Ir(1)-Ir(2) bond length is 1.80 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Ir(1)-Cl(1) bond length. In the second Ir site, Ir(2) is bonded in a bent 150 degrees geometry to two equivalent Ca(1), one Ir(1), and two equivalent Cl(1) atoms. There is one shorter (1.53 Å) and one longer (1.56 Å) Ir(2)-Cl(1) bond length. Cl(1) is bonded in a 2-coordinate geometry to two equivalent Ir(1) and two equivalent Ir(2) atoms.