data_CaInRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   148.72
_cell_angle_beta   131.88
_cell_angle_gamma   58.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInRu2
_chemical_formula_sum   'Ca1 In1 Ru2'
_cell_volume   74.3
_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  0.95  1.0
  In  In1  1  0.0  0.36  0.76  1.0
  Ru  Ru2  1  0.0  0.0  0.14  1.0
  Ru  Ru3  1  0.56  0.0  0.25  1.0

data_CaInRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.72
_cell_length_c   5.79
_cell_angle_alpha   114.06
_cell_angle_beta   105.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInRu2
_chemical_formula_sum   'Ca1 In1 Ru2'
_cell_volume   74.3
_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  0.05  0.05  0.05  1.0
  In  In1  1  0.24  0.6  0.6  1.0
  Ru  Ru2  1  0.31  0.75  0.31  1.0
  Ru  Ru3  1  0.86  0.86  0.86  1.0

Ca In Ru Ru
Ca In Ru Ru 0 2 o o + 0 3 o o + 1 3 - o o 1 2 o + + 1 2 o o o 
CaRu2In crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Ru(1) and two equivalent Ru(2) atoms. The Ca(1)-Ru(1) bond length is 1.11 Å. There is one shorter (2.44 Å) and one longer (2.99 Å) Ca(1)-Ru(2) bond length. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent In(1) atoms. There is one shorter (2.11 Å) and one longer (2.16 Å) Ru(1)-In(1) bond length. In the second Ru site, Ru(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one In(1) atom. The Ru(2)-In(1) bond length is 2.13 Å. In(1) is bonded in a 3-coordinate geometry to one Ru(2) and two equivalent Ru(1) atoms.