data_Ti2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeRu
_chemical_formula_sum   'Ti2 Ge1 Ru1'
_cell_volume   62.62
_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
  Ti  Ti2  1  0.5  0.5  0.1  1.0
  Ti  Ti3  1  0.5  0.5  0.88  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.49  1.0

data_Ti2GeRu
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ti2GeRu
_chemical_formula_sum   'Ti2 Ge1 Ru1'
_cell_volume   62.62
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ti  Ti0  1  0.5  0.5  0.1  1.0
  Ti  Ti1  1  0.5  0.5  0.88  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.49  1.0

Ti Ti Ge Ru
Ti2RuGe crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), four equivalent Ru(1), and four equivalent Ge(1) atoms. The Ti(1)-Ti(2) bond length is 1.54 Å. There are a spread of Ti(1)-Ru(1) bond distances ranging from 3.44-3.46 Å. There are a spread of Ti(1)-Ge(1) bond distances ranging from 2.22-2.24 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(1), four equivalent Ru(1), and four equivalent Ge(1) atoms. There are a spread of Ti(2)-Ru(1) bond distances ranging from 3.44-3.46 Å. There are a spread of Ti(2)-Ge(1) bond distances ranging from 2.26-2.28 Å. Ru(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Ru(1) atoms to form RuTi8Ru4 cuboctahedra that share corners with four equivalent Ru(1)Ti8Ru4 cuboctahedra, corners with eight equivalent Ge(1)Ti8 hexagonal bipyramids, edges with eight equivalent Ge(1)Ti8 hexagonal bipyramids, faces with eight equivalent Ru(1)Ti8Ru4 cuboctahedra, and faces with two equivalent Ge(1)Ti8 hexagonal bipyramids. All Ru(1)-Ru(1) bond lengths are 2.99 Å. Ge(1) is bonded to four equivalent Ti(1) and four equivalent Ti(2) atoms to form GeTi8 hexagonal bipyramids that share corners with eight equivalent Ru(1)Ti8Ru4 cuboctahedra, edges with eight equivalent Ru(1)Ti8Ru4 cuboctahedra, edges with four equivalent Ge(1)Ti8 hexagonal bipyramids, faces with two equivalent Ru(1)Ti8Ru4 cuboctahedra, and faces with four equivalent Ge(1)Ti8 hexagonal bipyramids.