The compound described by CaIrIn2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 13-coordinate geometry to one Ir(1), two equivalent Ir(2), four equivalent In(1), and six equivalent In(2) atoms. In the second Ca site, Ca(2) is bonded in a 13-coordinate geometry to one Ir(2), two equivalent Ir(1), four equivalent In(2), and six equivalent In(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent In(1), and four equivalent In(2) atoms. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent In(2), and four equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), one Ir(1), two equivalent Ir(2), one In(2), and three equivalent In(1) atoms. In the second In site, In(2) is bonded in a 12-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), one Ir(2), two equivalent Ir(1), one In(1), and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_CaIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   7.848
_cell_length_c   15.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   720.672
_cell_formula_units_Z   8
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  0.461  0.750  0.138  1.0
  Ca  Ca1  1  0.961  0.250  0.362  1.0
  Ca  Ca2  1  0.539  0.250  0.862  1.0
  Ca  Ca3  1  0.039  0.750  0.638  1.0
  Ca  Ca4  1  0.748  0.750  0.398  1.0
  Ca  Ca5  1  0.248  0.250  0.102  1.0
  Ca  Ca6  1  0.252  0.250  0.602  1.0
  Ca  Ca7  1  0.752  0.750  0.898  1.0
  In  In8  1  0.747  0.446  0.540  1.0
  In  In9  1  0.253  0.946  0.460  1.0
  In  In10  1  0.753  0.054  0.040  1.0
  In  In11  1  0.967  0.950  0.212  1.0
  In  In12  1  0.247  0.554  0.960  1.0
  In  In13  1  0.747  0.054  0.540  1.0
  In  In14  1  0.247  0.946  0.960  1.0
  In  In15  1  0.253  0.554  0.460  1.0
  In  In16  1  0.033  0.050  0.788  1.0
  In  In17  1  0.467  0.050  0.288  1.0
  In  In18  1  0.033  0.450  0.788  1.0
  In  In19  1  0.533  0.550  0.712  1.0
  In  In20  1  0.467  0.450  0.288  1.0
  In  In21  1  0.533  0.950  0.712  1.0
  In  In22  1  0.967  0.550  0.212  1.0
  In  In23  1  0.753  0.446  0.040  1.0
  Ir  Ir24  1  0.233  0.750  0.314  1.0
  Ir  Ir25  1  0.519  0.750  0.570  1.0
  Ir  Ir26  1  0.019  0.250  0.930  1.0
  Ir  Ir27  1  0.481  0.250  0.430  1.0
  Ir  Ir28  1  0.981  0.750  0.070  1.0
  Ir  Ir29  1  0.267  0.750  0.814  1.0
  Ir  Ir30  1  0.767  0.250  0.686  1.0
  Ir  Ir31  1  0.733  0.250  0.186  1.0
[/CIF]
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The compound described by CaIrIn2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 13-coordinate geometry to one Ir(1), two equivalent Ir(2), four equivalent In(1), and six equivalent In(2) atoms. In the second Ca site, Ca(2) is bonded in a 13-coordinate geometry to one Ir(2), two equivalent Ir(1), four equivalent In(2), and six equivalent In(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent In(1), and four equivalent In(2) atoms. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent In(2), and four equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), one Ir(1), two equivalent Ir(2), one In(2), and three equivalent In(1) atoms. In the second In site, In(2) is bonded in a 12-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), one Ir(2), two equivalent Ir(1), one In(1), and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_CaIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   7.848
_cell_length_c   15.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   720.672
_cell_formula_units_Z   8
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  0.461  0.750  0.138  1.0
  Ca  Ca1  1  0.961  0.250  0.362  1.0
  Ca  Ca2  1  0.539  0.250  0.862  1.0
  Ca  Ca3  1  0.039  0.750  0.638  1.0
  Ca  Ca4  1  0.748  0.750  0.398  1.0
  Ca  Ca5  1  0.248  0.250  0.102  1.0
  Ca  Ca6  1  0.252  0.250  0.602  1.0
  Ca  Ca7  1  0.752  0.750  0.898  1.0
  In  In8  1  0.747  0.446  0.540  1.0
  In  In9  1  0.253  0.946  0.460  1.0
  In  In10  1  0.753  0.054  0.040  1.0
  In  In11  1  0.967  0.950  0.212  1.0
  In  In12  1  0.247  0.554  0.960  1.0
  In  In13  1  0.747  0.054  0.540  1.0
  In  In14  1  0.247  0.946  0.960  1.0
  In  In15  1  0.253  0.554  0.460  1.0
  In  In16  1  0.033  0.050  0.788  1.0
  In  In17  1  0.467  0.050  0.288  1.0
  In  In18  1  0.033  0.450  0.788  1.0
  In  In19  1  0.533  0.550  0.712  1.0
  In  In20  1  0.467  0.450  0.288  1.0
  In  In21  1  0.533  0.950  0.712  1.0
  In  In22  1  0.967  0.550  0.212  1.0
  In  In23  1  0.753  0.446  0.040  1.0
  Ir  Ir24  1  0.233  0.750  0.314  1.0
  Ir  Ir25  1  0.519  0.750  0.570  1.0
  Ir  Ir26  1  0.019  0.250  0.930  1.0
  Ir  Ir27  1  0.481  0.250  0.430  1.0
  Ir  Ir28  1  0.981  0.750  0.070  1.0
  Ir  Ir29  1  0.267  0.750  0.814  1.0
  Ir  Ir30  1  0.767  0.250  0.686  1.0
  Ir  Ir31  1  0.733  0.250  0.186  1.0
[/CIF]
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