data_Ca2TiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.79
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiRu
_chemical_formula_sum   'Ca2 Ti1 Ru1'
_cell_volume   86.96
_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  0.58  0.4  0.51  1.0
  Ca  Ca1  1  0.58  0.4  0.24  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.87  1.0

data_Ca2TiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.79
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiRu
_chemical_formula_sum   'Ca2 Ti1 Ru1'
_cell_volume   86.96
_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  0.58  0.4  0.24  1.0
  Ca  Ca1  1  0.58  0.4  0.51  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.87  1.0

Ca Ca Ti Ru
Ca Ca Ti Ru 0 1 o o o 2 3 o o - 
Ca2TiRu crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Ru(1) atom. The Ca(1)-Ca(2) bond length is 1.52 Å. The Ca(1)-Ru(1) bond length is 3.14 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Ca(1), two equivalent Ca(2), and four equivalent Ti(1) atoms. Both Ca(2)-Ca(2) bond lengths are 3.16 Å. There are a spread of Ca(2)-Ti(1) bond distances ranging from 2.71-3.69 Å. Ti(1) is bonded in a single-bond geometry to four equivalent Ca(2) and one Ru(1) atom. The Ti(1)-Ru(1) bond length is 0.72 Å. Ru(1) is bonded in a single-bond geometry to one Ca(1) and one Ti(1) atom.