data_Ca2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   18.2
_cell_angle_beta   18.2
_cell_angle_gamma   18.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrRu
_chemical_formula_sum   'Ca2 Cr1 Ru1'
_cell_volume   80.28
_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  0.1  1.0
  Ca  Ca1  1  0.0  0.0  0.82  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.46  1.0

data_Ca2CrRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   100.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2CrRu
_chemical_formula_sum   'Ca4 Cr2 Ru2'
_cell_volume   160.55
_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  0.9  1.0
  Ca  Ca1  2  -0.0  0.0  0.18  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  -0.0  0.0  0.54  1.0

Ca Ca Cr Ru
Ca2CrRu crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Cr(1) and one Ru(1) atom. The Ca(1)-Cr(1) bond length is 0.98 Å. The Ca(1)-Ru(1) bond length is 3.51 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Cr(1) and one Ru(1) atom. The Ca(2)-Cr(1) bond length is 1.80 Å. The Ca(2)-Ru(1) bond length is 3.51 Å. Cr(1) is bonded in a distorted linear geometry to one Ca(1) and one Ca(2) atom. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one Ca(1); one Ca(2); and six Ru(1,1) atoms to form a mixture of distorted edge and corner-sharing RuCa2Ru6 hexagonal bipyramids. All Ru(1)-Ru(1,1) bond lengths are 3.10 Å. In the second Ru site, Ru(1) is bonded to one Ca(1); one Ca(2); and six Ru(1,1) atoms to form a mixture of distorted edge and corner-sharing RuCa2Ru6 hexagonal bipyramids. The Ru(1)-Ca(1) bond length is 3.51 Å. The Ru(1)-Ca(2) bond length is 3.51 Å. Both Ru(1)-Ru(1) bond lengths are 3.10 Å.