The material structure described by NaCaIrH6 crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Ca(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ca(1) is bonded to twelve equivalent H(1) atoms to form CaH12 cuboctahedra that share corners with twelve equivalent Ca(1)H12 cuboctahedra, faces with six equivalent Na(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to six equivalent H(1) atoms to form IrH6 octahedra that share faces with four equivalent Na(1)H12 cuboctahedra and faces with four equivalent Ca(1)H12 cuboctahedra. H(1) is bonded to two equivalent Na(1), two equivalent Ca(1), and one Ir(1) atom to form a mixture of corner, edge, and face-sharing HNa2Ca2Ir square pyramids. is represented by the CIF file [CIF]
data_NaCaH6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   5.110
_cell_length_c   5.110
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   94.330
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  H  H2  1  0.767  0.767  0.233  1.0
  H  H3  1  0.767  0.233  0.767  1.0
  H  H4  1  0.767  0.233  0.233  1.0
  H  H5  1  0.233  0.233  0.767  1.0
  H  H6  1  0.233  0.767  0.233  1.0
  H  H7  1  0.233  0.767  0.767  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by NaCaIrH6 crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Ca(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ca(1) is bonded to twelve equivalent H(1) atoms to form CaH12 cuboctahedra that share corners with twelve equivalent Ca(1)H12 cuboctahedra, faces with six equivalent Na(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to six equivalent H(1) atoms to form IrH6 octahedra that share faces with four equivalent Na(1)H12 cuboctahedra and faces with four equivalent Ca(1)H12 cuboctahedra. H(1) is bonded to two equivalent Na(1), two equivalent Ca(1), and one Ir(1) atom to form a mixture of corner, edge, and face-sharing HNa2Ca2Ir square pyramids. is represented by the CIF file [CIF]
data_NaCaH6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   5.110
_cell_length_c   5.110
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   94.330
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  H  H2  1  0.767  0.767  0.233  1.0
  H  H3  1  0.767  0.233  0.767  1.0
  H  H4  1  0.767  0.233  0.233  1.0
  H  H5  1  0.233  0.233  0.767  1.0
  H  H6  1  0.233  0.767  0.233  1.0
  H  H7  1  0.233  0.767  0.767  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
[/CIF]
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