The crystal structure described by Li3IrH6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(2), and four equivalent H(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one H(3), one H(4), and two equivalent H(2) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(3) and two equivalent H(2) atoms. Ir(1) is bonded in an octahedral geometry to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Ir(1) atom. In the second H site, H(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Ir(1) atom. In the third H site, H(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Ir(1) atom. In the fourth H site, H(3) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Li3H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.730
_cell_length_b   8.448
_cell_length_c   8.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.267
_cell_formula_units_Z   4
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
  Li  Li0  1  0.250  0.542  0.868  1.0
  Li  Li1  1  0.250  0.042  0.632  1.0
  Li  Li2  1  0.750  0.458  0.132  1.0
  Li  Li3  1  0.750  0.958  0.368  1.0
  Li  Li4  1  0.250  0.895  0.976  1.0
  Li  Li5  1  0.250  0.395  0.524  1.0
  Li  Li6  1  0.750  0.105  0.024  1.0
  Li  Li7  1  0.750  0.605  0.476  1.0
  Li  Li8  1  0.250  0.728  0.257  1.0
  Li  Li9  1  0.250  0.228  0.243  1.0
  Li  Li10  1  0.750  0.272  0.743  1.0
  Li  Li11  1  0.750  0.772  0.757  1.0
  H  H12  1  0.498  0.844  0.529  1.0
  H  H13  1  0.002  0.344  0.971  1.0
  H  H14  1  0.998  0.156  0.471  1.0
  H  H15  1  0.502  0.656  0.029  1.0
  H  H16  1  0.502  0.156  0.471  1.0
  H  H17  1  0.998  0.656  0.029  1.0
  H  H18  1  0.002  0.844  0.529  1.0
  H  H19  1  0.498  0.344  0.971  1.0
  H  H20  1  0.494  0.604  0.677  1.0
  H  H21  1  0.006  0.104  0.823  1.0
  H  H22  1  0.994  0.396  0.323  1.0
  H  H23  1  0.506  0.896  0.177  1.0
  H  H24  1  0.506  0.396  0.323  1.0
  H  H25  1  0.994  0.896  0.177  1.0
  H  H26  1  0.006  0.604  0.677  1.0
  H  H27  1  0.494  0.104  0.823  1.0
  H  H28  1  0.250  0.613  0.442  1.0
  H  H29  1  0.250  0.113  0.058  1.0
  H  H30  1  0.750  0.387  0.558  1.0
  H  H31  1  0.750  0.887  0.942  1.0
  H  H32  1  0.250  0.832  0.764  1.0
  H  H33  1  0.250  0.332  0.736  1.0
  H  H34  1  0.750  0.168  0.236  1.0
  H  H35  1  0.750  0.668  0.264  1.0
  Ir  Ir36  1  0.250  0.725  0.602  1.0
  Ir  Ir37  1  0.250  0.225  0.898  1.0
  Ir  Ir38  1  0.750  0.275  0.398  1.0
  Ir  Ir39  1  0.750  0.775  0.102  1.0
[/CIF]
.
The crystal structure described by Li3IrH6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(2), and four equivalent H(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one H(3), one H(4), and two equivalent H(2) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(3) and two equivalent H(2) atoms. Ir(1) is bonded in an octahedral geometry to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Ir(1) atom. In the second H site, H(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Ir(1) atom. In the third H site, H(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Ir(1) atom. In the fourth H site, H(3) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Li3H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.730
_cell_length_b   8.448
_cell_length_c   8.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.267
_cell_formula_units_Z   4
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
  Li  Li0  1  0.250  0.542  0.868  1.0
  Li  Li1  1  0.250  0.042  0.632  1.0
  Li  Li2  1  0.750  0.458  0.132  1.0
  Li  Li3  1  0.750  0.958  0.368  1.0
  Li  Li4  1  0.250  0.895  0.976  1.0
  Li  Li5  1  0.250  0.395  0.524  1.0
  Li  Li6  1  0.750  0.105  0.024  1.0
  Li  Li7  1  0.750  0.605  0.476  1.0
  Li  Li8  1  0.250  0.728  0.257  1.0
  Li  Li9  1  0.250  0.228  0.243  1.0
  Li  Li10  1  0.750  0.272  0.743  1.0
  Li  Li11  1  0.750  0.772  0.757  1.0
  H  H12  1  0.498  0.844  0.529  1.0
  H  H13  1  0.002  0.344  0.971  1.0
  H  H14  1  0.998  0.156  0.471  1.0
  H  H15  1  0.502  0.656  0.029  1.0
  H  H16  1  0.502  0.156  0.471  1.0
  H  H17  1  0.998  0.656  0.029  1.0
  H  H18  1  0.002  0.844  0.529  1.0
  H  H19  1  0.498  0.344  0.971  1.0
  H  H20  1  0.494  0.604  0.677  1.0
  H  H21  1  0.006  0.104  0.823  1.0
  H  H22  1  0.994  0.396  0.323  1.0
  H  H23  1  0.506  0.896  0.177  1.0
  H  H24  1  0.506  0.396  0.323  1.0
  H  H25  1  0.994  0.896  0.177  1.0
  H  H26  1  0.006  0.604  0.677  1.0
  H  H27  1  0.494  0.104  0.823  1.0
  H  H28  1  0.250  0.613  0.442  1.0
  H  H29  1  0.250  0.113  0.058  1.0
  H  H30  1  0.750  0.387  0.558  1.0
  H  H31  1  0.750  0.887  0.942  1.0
  H  H32  1  0.250  0.832  0.764  1.0
  H  H33  1  0.250  0.332  0.736  1.0
  H  H34  1  0.750  0.168  0.236  1.0
  H  H35  1  0.750  0.668  0.264  1.0
  Ir  Ir36  1  0.250  0.725  0.602  1.0
  Ir  Ir37  1  0.250  0.225  0.898  1.0
  Ir  Ir38  1  0.750  0.275  0.398  1.0
  Ir  Ir39  1  0.750  0.775  0.102  1.0
[/CIF]
.