data_CaRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu4
_chemical_formula_sum   'Ca4 Ru16'
_cell_volume   353.25
_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
  Ca  Ca0  1  0.86  0.86  0.86  1.0
  Ca  Ca1  1  0.4  0.6  0.6  1.0
  Ca  Ca2  1  0.6  0.4  0.6  1.0
  Ca  Ca3  1  0.6  0.6  0.4  1.0
  Ru  Ru4  1  0.48  0.48  0.48  1.0
  Ru  Ru5  1  0.03  0.97  0.97  1.0
  Ru  Ru6  1  0.97  0.03  0.97  1.0
  Ru  Ru7  1  0.97  0.97  0.03  1.0
  Ru  Ru8  1  0.0  0.0  0.7  1.0
  Ru  Ru9  1  0.0  0.0  0.21  1.0
  Ru  Ru10  1  0.0  0.7  0.0  1.0
  Ru  Ru11  1  0.0  0.21  0.0  1.0
  Ru  Ru12  1  0.7  0.0  0.0  1.0
  Ru  Ru13  1  0.21  0.0  0.0  1.0
  Ru  Ru14  1  0.45  0.0  0.16  1.0
  Ru  Ru15  1  0.0  0.45  0.3  1.0
  Ru  Ru16  1  0.0  0.16  0.45  1.0
  Ru  Ru17  1  0.45  0.3  0.0  1.0
  Ru  Ru18  1  0.16  0.45  0.0  1.0
  Ru  Ru19  1  0.3  0.0  0.45  1.0

data_CaRu4
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.6
_cell_length_b   12.6
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CaRu4
_chemical_formula_sum   'Ca12 Ru48'
_cell_volume   1059.74
_cell_formula_units_Z   12
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  9  0.06  0.13  0.53  1.0
  Ca  Ca1  3  0.0  0.0  0.86  1.0
  Ru  Ru2  9  0.04  0.02  0.99  1.0
  Ru  Ru3  9  0.05  0.8  0.25  1.0
  Ru  Ru4  9  0.1  0.2  0.9  1.0
  Ru  Ru5  9  0.13  0.42  0.87  1.0
  Ru  Ru6  9  0.14  0.07  0.07  1.0
  Ru  Ru7  3  0.0  0.0  0.48  1.0

Ca Ca Ca Ca Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru
Ca Ca Ca Ca Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru 0 5 + o o 0 6 o + o 0 7 o o + 0 8 + + o 0 10 + o + 0 12 o + + 1 4 o o o 1 15 o o o 2 4 o o o 2 19 o o o 3 4 o o o 3 17 o o o 5 6 - + o 5 7 - o + 5 8 o + o 5 10 o o + 5 13 o + + 6 7 o - + 6 8 + o o 6 11 + o + 6 12 o o + 7 9 + + o 7 10 + o o 7 12 o + o 8 16 o o o 8 11 o o + 8 13 o o + 8 17 o o + 9 10 o - o 9 12 - o o 9 16 o o o 9 19 o o o 10 18 o o o 10 13 o + o 10 19 o + o 11 12 - o o 11 15 o o o 11 18 o o o 12 14 o o o 12 15 + o o 13 14 o o o 13 17 o o o 14 17 o o o 14 19 o o o 15 16 o o o 15 18 o o o 16 19 o o o 17 18 o o o 
CaRu4 crystallizes in the trigonal R3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to three equivalent Ru(2) and three equivalent Ru(3) atoms. All Ca(1)-Ru(2) bond lengths are 1.11 Å. All Ca(1)-Ru(3) bond lengths are 2.20 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ru(1), one Ru(3), one Ru(5), and one Ru(6) atom. The Ca(2)-Ru(1) bond length is 1.45 Å. The Ca(2)-Ru(3) bond length is 2.94 Å. The Ca(2)-Ru(5) bond length is 3.26 Å. The Ca(2)-Ru(6) bond length is 2.73 Å. There are six inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(2) atoms. In the second Ru site, Ru(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ru(4), and two equivalent Ru(2) atoms. The Ru(2)-Ru(4) bond length is 1.25 Å. Both Ru(2)-Ru(2) bond lengths are 0.70 Å. In the third Ru site, Ru(3) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one Ru(5) atom. The Ru(3)-Ru(5) bond length is 2.57 Å. In the fourth Ru site, Ru(4) is bonded in a distorted single-bond geometry to one Ru(2) and one Ru(5) atom. The Ru(4)-Ru(5) bond length is 1.88 Å. In the fifth Ru site, Ru(5) is bonded in a 3-coordinate geometry to one Ca(2), one Ru(3), and one Ru(4) atom. In the sixth Ru site, Ru(6) is bonded in a distorted single-bond geometry to one Ca(2) atom.