data_CaTc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Ru
_chemical_formula_sum   'Ca1 Tc2 Ru1'
_cell_volume   70.57
_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  0.61  1.0
  Tc  Tc2  1  0.0  0.0  0.06  1.0
  Tc  Tc3  1  0.57  0.57  0.35  1.0
  Ru  Ru1  1  0.57  0.57  0.66  1.0

data_CaTc2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTc2Ru
_chemical_formula_sum   'Ca2 Tc4 Ru2'
_cell_volume   141.14
_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  0.61  1.0
  Tc  Tc1  2  0.0  0.0  0.06  1.0
  Tc  Tc2  2  0.07  0.5  0.35  1.0
  Ru  Ru3  2  0.07  0.5  0.66  1.0

Ca Tc Tc Ru
Ca Tc Tc Ru 0 3 - - o 0 3 - o o 0 3 o - o 0 1 o o + 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 - - - 1 3 - o - 1 3 o - - 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o o 
CaTc2Ru crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 3-coordinate geometry to one Tc(1) and four equivalent Ru(1) atoms. The Ca(1)-Tc(1) bond length is 3.26 Å. There are a spread of Ca(1)-Ru(1) bond distances ranging from 1.93-2.58 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 12-coordinate geometry to one Ca(1), four equivalent Tc(1), four equivalent Tc(2), and three equivalent Ru(1) atoms. All Tc(1)-Tc(1) bond lengths are 3.15 Å. There are a spread of Tc(1)-Tc(2) bond distances ranging from 2.80-3.28 Å. There is one shorter (3.45 Å) and two longer (3.65 Å) Tc(1)-Ru(1) bond lengths. In the second Tc site, Tc(2) is bonded in a 1-coordinate geometry to four equivalent Tc(1) and one Ru(1) atom. The Tc(2)-Ru(1) bond length is 2.19 Å. Ru(1) is bonded in a 5-coordinate geometry to four equivalent Ca(1), one Tc(2), and three equivalent Tc(1) atoms.