The material described by Ca2RuH6 crystallizes in the cubic Fm-3m space group. 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 Ca(1)H12 cuboctahedra, and faces with four equivalent Ru(1)H6 octahedra. Ru(1) is bonded to six equivalent H(1) atoms to form RuH6 octahedra that share faces with eight equivalent Ca(1)H12 cuboctahedra. H(1) is bonded to four equivalent Ca(1) and one Ru(1) atom to form a mixture of edge, face, and corner-sharing HCa4Ru square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2H6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.086
_cell_length_c   5.086
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   93.055
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  H  H2  1  0.763  0.763  0.237  1.0
  H  H3  1  0.237  0.763  0.237  1.0
  H  H4  1  0.763  0.237  0.237  1.0
  H  H5  1  0.237  0.237  0.763  1.0
  H  H6  1  0.763  0.237  0.763  1.0
  H  H7  1  0.237  0.763  0.763  1.0
  Ru  Ru8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ca2RuH6 crystallizes in the cubic Fm-3m space group. 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 Ca(1)H12 cuboctahedra, and faces with four equivalent Ru(1)H6 octahedra. Ru(1) is bonded to six equivalent H(1) atoms to form RuH6 octahedra that share faces with eight equivalent Ca(1)H12 cuboctahedra. H(1) is bonded to four equivalent Ca(1) and one Ru(1) atom to form a mixture of edge, face, and corner-sharing HCa4Ru square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2H6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.086
_cell_length_c   5.086
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   93.055
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  H  H2  1  0.763  0.763  0.237  1.0
  H  H3  1  0.237  0.763  0.237  1.0
  H  H4  1  0.763  0.237  0.237  1.0
  H  H5  1  0.237  0.237  0.763  1.0
  H  H6  1  0.763  0.237  0.763  1.0
  H  H7  1  0.237  0.763  0.763  1.0
  Ru  Ru8  1  0.000  0.000  0.000  1.0
[/CIF]
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