data_CaTaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_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   CaTaRu2
_chemical_formula_sum   'Ca1 Ta1 Ru2'
_cell_volume   71.68
_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
  Ta  Ta3  1  0.0  0.0  0.49  1.0
  Ru  Ru1  1  0.6  0.6  0.02  1.0
  Ru  Ru2  1  0.6  0.6  0.96  1.0

data_CaTaRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaRu2
_chemical_formula_sum   'Ca2 Ta2 Ru4'
_cell_volume   143.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.49  1.0
  Ru  Ru2  2  0.1  0.5  0.02  1.0
  Ru  Ru3  2  0.1  0.5  0.96  1.0

Ca Ta Ru Ru
CaTaRu2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent Ta(1), four equivalent Ru(1), and four equivalent Ru(2) atoms. There is one shorter (3.42 Å) and one longer (3.56 Å) Ca(1)-Ta(1) bond length. There are a spread of Ca(1)-Ru(1) bond distances ranging from 1.81-2.73 Å. There are a spread of Ca(1)-Ru(2) bond distances ranging from 1.83-2.74 Å. Ta(1) is bonded to two equivalent Ca(1), four equivalent Ta(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted edge and corner-sharing TaCa2Ta4Ru2 hexagonal bipyramids. All Ta(1)-Ta(1) bond lengths are 3.20 Å. The Ta(1)-Ru(1) bond length is 3.74 Å. The Ta(1)-Ru(2) bond length is 3.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1), one Ta(1), and one Ru(2) atom. The Ru(1)-Ru(2) bond length is 0.44 Å. In the second Ru site, Ru(2) is bonded in a distorted single-bond geometry to four equivalent Ca(1), one Ta(1), and one Ru(1) atom.