data_CaCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   120.94
_cell_angle_beta   120.94
_cell_angle_gamma   88.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Ru
_chemical_formula_sum   'Ca1 Cu2 Ru1'
_cell_volume   64.24
_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
  Cu  Cu1  1  0.23  0.0  0.62  1.0
  Cu  Cu2  1  0.0  0.23  0.62  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0

data_CaCu2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   134.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCu2Ru
_chemical_formula_sum   'Ca2 Cu4 Ru2'
_cell_volume   128.48
_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
  Cu  Cu1  4  0.49  0.11  0.61  1.0
  Ru  Ru2  2  0.26  0.5  0.76  1.0

Ca Cu Cu Ru
Ca Cu Cu Ru 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
CaRuCu2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a single-bond geometry to one Ru(1) and four equivalent Cu(1) atoms. The Ca(1)-Ru(1) bond length is 1.08 Å. There are two shorter (2.41 Å) and two longer (3.00 Å) Ca(1)-Cu(1) bond lengths. Ru(1) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent Cu(1) atoms. Both Ru(1)-Cu(1) bond lengths are 1.48 Å. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ru(1), and one Cu(1) atom. The Cu(1)-Cu(1) bond length is 1.43 Å.