data_Ca3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ru
_chemical_formula_sum   'Ca3 Ru1'
_cell_volume   120.05
_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  0.49  0.0  0.14  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.49  0.0  0.4  1.0
  Ru  Ru3  1  0.0  0.0  0.77  1.0

data_Ca3Ru
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Ca3Ru
_chemical_formula_sum   'Ca3 Ru1'
_cell_volume   120.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Ca  Ca1  1  0.5  0.0  0.14  1.0
  Ca  Ca2  1  0.5  0.0  0.4  1.0
  Ru  Ru3  1  0.0  0.0  0.77  1.0

Ca Ca Ca Ru
Ca3Ru crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ca(3) and two equivalent Ca(2) atoms. The Ca(1)-Ca(3) bond length is 2.46 Å. There is one shorter (2.21 Å) and one longer (2.26 Å) Ca(1)-Ca(2) bond length. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Ru(1) atom. The Ca(2)-Ru(1) bond length is 2.19 Å. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one Ca(1), four equivalent Ca(3), and two equivalent Ru(1) atoms. All Ca(3)-Ca(3) bond lengths are 3.55 Å. There is one shorter (3.95 Å) and one longer (3.98 Å) Ca(3)-Ru(1) bond length. Ru(1) is bonded in a single-bond geometry to one Ca(2) and two equivalent Ca(3) atoms.