data_CaInRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInRu4
_chemical_formula_sum   'Ca1 In1 Ru4'
_cell_volume   104.17
_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  0.0  0.0  0.0  1.0
  In  In1  1  0.87  0.87  0.87  1.0
  Ru  Ru2  1  0.8  0.8  0.66  1.0
  Ru  Ru3  1  0.8  0.66  0.8  1.0
  Ru  Ru4  1  0.66  0.8  0.8  1.0
  Ru  Ru5  1  0.66  0.66  0.66  1.0

data_CaInRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaInRu4
_chemical_formula_sum   'Ca3 In3 Ru12'
_cell_volume   312.51
_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  0.0  1.0
  In  In1  3  0.0  0.0  0.13  1.0
  Ru  Ru2  9  0.09  0.05  0.24  1.0
  Ru  Ru3  3  0.0  0.0  0.34  1.0

Ca In Ru Ru Ru Ru
CaRu4In crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ru(1), three equivalent Ru(2), and one In(1) atom. All Ca(1)-Ru(1) bond lengths are 2.87 Å. All Ca(1)-Ru(2) bond lengths are 3.05 Å. The Ca(1)-In(1) bond length is 1.72 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ru(1), and three equivalent In(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.29 Å. All Ru(2)-In(1) bond lengths are 3.48 Å. In the second Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ru(2), two equivalent Ru(1), and one In(1) atom. Both Ru(1)-Ru(1) bond lengths are 0.74 Å. The Ru(1)-In(1) bond length is 1.48 Å. In(1) is bonded in a distorted single-bond geometry to one Ca(1), three equivalent Ru(1), and three equivalent Ru(2) atoms.