data_Ca2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.79
_cell_length_b   9.79
_cell_length_c   9.79
_cell_angle_alpha   17.85
_cell_angle_beta   17.85
_cell_angle_gamma   17.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReIr
_chemical_formula_sum   'Ca2 Re1 Ir1'
_cell_volume   77.07
_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  0.11  1.0
  Ca  Ca1  1  0.0  0.0  0.8  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.45  1.0

data_Ca2ReIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   3.04
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ReIr
_chemical_formula_sum   'Ca4 Re2 Ir2'
_cell_volume   154.15
_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  0.2  1.0
  Ca  Ca1  2  0.0  0.0  0.89  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.55  1.0

Ca Ca Re Ir
Ca2ReIr crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Re(1) and one Ir(1) atom. The Ca(1)-Re(1) bond length is 1.03 Å. The Ca(1)-Ir(1) bond length is 3.40 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Re(1) and one Ir(1) atom. The Ca(2)-Re(1) bond length is 1.97 Å. The Ca(2)-Ir(1) bond length is 3.40 Å. Re(1) is bonded in a distorted linear geometry to one Ca(1) and one Ca(2) atom. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted linear geometry to one Ca(1); one Ca(2); and six Ir(1,1) atoms. All Ir(1)-Ir(1,1) bond lengths are 3.04 Å. In the second Ir site, Ir(1) is bonded in a distorted linear geometry to one Ca(1); one Ca(2); and six Ir(1,1) atoms. The Ir(1)-Ca(1) bond length is 3.40 Å. The Ir(1)-Ca(2) bond length is 3.40 Å. Both Ir(1)-Ir(1) bond lengths are 3.04 Å.