data_Ca2H6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2H6Ru
_chemical_formula_sum   'Ca2 H6 Ru1'
_cell_volume   92.6
_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  0.39  0.39  0.39  1.0
  Ca  Ca1  1  0.8  0.8  0.8  1.0
  H  H2  1  0.59  0.59  0.46  1.0
  H  H3  1  0.59  0.72  0.59  1.0
  H  H4  1  0.72  0.59  0.59  1.0
  H  H5  1  0.59  0.59  0.72  1.0
  H  H6  1  0.59  0.46  0.59  1.0
  H  H7  1  0.46  0.59  0.59  1.0
  Ru  Ru8  1  0.0  0.0  0.0  1.0

data_Ca2H6Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2H6Ru
_chemical_formula_sum   'Ca6 H18 Ru3'
_cell_volume   277.81
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.2  1.0
  Ca  Ca1  3  0.0  0.0  0.61  1.0
  H  H2  9  0.04  0.09  0.37  1.0
  H  H3  9  0.09  0.04  0.45  1.0
  Ru  Ru4  3  0.0  0.0  0.0  1.0

Ca Ca H H H H H H Ru
Ca Ca H H H H H H Ru 0 7 o o o 0 6 o o o 0 2 o o o 0 8 + o o 0 8 o + o 0 8 o o + 1 5 o o o 1 4 o o o 1 3 o o o 1 8 + + + 1 8 + + o 1 8 o + + 1 8 + o + 2 6 o o o 2 7 o o o 2 8 + + o 3 5 o o o 3 4 o o o 3 8 + + o 3 8 + o + 3 8 o + + 4 5 o o o 4 8 + + o 4 8 + o + 4 8 o + + 5 8 + + o 5 8 + o + 5 8 o + + 6 7 o o o 6 8 + o + 7 8 o + + 
Ca2RuH6 crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent Ru(1), three equivalent H(1), and three equivalent H(2) atoms. All Ca(1)-Ru(1) bond lengths are 3.01 Å. All Ca(1)-H(1) bond lengths are 2.05 Å. All Ca(1)-H(2) bond lengths are 2.77 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Ru(1) and three equivalent H(2) atoms. The Ca(2)-Ru(1) bond length is 2.54 Å. All Ca(2)-H(2) bond lengths are 2.05 Å. Ru(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Ca(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 2-coordinate geometry to one Ca(1) and two equivalent H(1) atoms. Both H(1)-H(1) bond lengths are 0.65 Å. In the second H site, H(2) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and two equivalent H(2) atoms. Both H(2)-H(2) bond lengths are 0.65 Å.