data_CaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Br
_chemical_formula_sum   'Ca1 Ir2 Br1'
_cell_volume   84.24
_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  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.87  0.02  1.0
  Ir  Ir3  1  0.87  0.0  0.02  1.0
  Br  Br0  1  0.87  0.87  0.0  1.0

data_CaIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaIr2Br
_chemical_formula_sum   'Ca2 Ir4 Br2'
_cell_volume   168.48
_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  0.0  1.0
  Ir  Ir1  4  0.43  0.43  0.02  1.0
  Br  Br2  2  0.37  0.5  -0.0  1.0

Ca Ir Ir Br
CaIr2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaIr2Br clusters. Ca(1) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms. Both Ca(1)-Ir(1) bond lengths are 0.51 Å. Ir(1) is bonded in an L-shaped geometry to one Ca(1) and one Br(1) atom. The Ir(1)-Br(1) bond length is 0.51 Å. Br(1) is bonded in an L-shaped geometry to two equivalent Ir(1) atoms.