The compound described by Sr3Ca3(Ru2O7)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), one O(9), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(7), one O(8), one O(9), two equivalent O(5), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(13), one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(2), and one O(4) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(3), one O(4), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(4), and one O(8) atom. There are four inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. In the second Ru site, Ru(2) is bonded to one O(10), one O(11), one O(14), one O(4), one O(5), and one O(7) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the third Ru site, Ru(3) is bonded to one O(1), one O(10), one O(11), one O(14), one O(6), and one O(7) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the fourth Ru site, Ru(4) is bonded to one O(12), one O(13), one O(2), one O(6), one O(8), and one O(9) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sr(3), one Ca(1), one Ca(2), and one Ru(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(3), one Ca(1), one Ca(3), and one Ru(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(3), one Ca(2), one Ca(3), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Ru(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ru(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ru(3), and one Ru(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(2), one Ru(2), and one Ru(3) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Ru(1), and one Ru(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ru(1), and one Ru(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one Ru(2), and one Ru(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ru(2), and one Ru(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Ru(1), and one Ru(4) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(3), one Ru(1), and one Ru(4) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Sr(2), one Ca(1), one Ca(2), one Ru(2), and one Ru(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Ca3(Ru2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.575
_cell_length_b   5.593
_cell_length_c   10.453
_cell_angle_alpha   105.473
_cell_angle_beta   90.280
_cell_angle_gamma   90.039
_symmetry_Int_Tables_number   1
_cell_volume   314.108
_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
  Sr  Sr0  1  0.271  0.256  0.001  1.0
  Sr  Sr1  1  0.766  0.746  0.997  1.0
  Sr  Sr2  1  0.220  0.071  0.623  1.0
  Ca  Ca3  1  0.202  0.456  0.375  1.0
  Ca  Ca4  1  0.702  0.916  0.374  1.0
  Ca  Ca5  1  0.702  0.542  0.623  1.0
  Ru  Ru6  1  0.739  0.148  0.800  1.0
  Ru  Ru7  1  0.740  0.349  0.201  1.0
  Ru  Ru8  1  0.238  0.850  0.199  1.0
  Ru  Ru9  1  0.237  0.652  0.800  1.0
  O  O10  1  0.263  0.883  0.392  1.0
  O  O11  1  0.261  0.514  0.600  1.0
  O  O12  1  0.736  0.106  0.600  1.0
  O  O13  1  0.759  0.509  0.400  1.0
  O  O14  1  0.740  0.197  0.002  1.0
  O  O15  1  0.227  0.804  0.000  1.0
  O  O16  1  0.538  0.635  0.174  1.0
  O  O17  1  0.527  0.449  0.822  1.0
  O  O18  1  0.026  0.374  0.823  1.0
  O  O19  1  0.035  0.543  0.178  1.0
  O  O20  1  0.443  0.163  0.229  1.0
  O  O21  1  0.455  0.927  0.786  1.0
  O  O22  1  0.946  0.841  0.768  1.0
  O  O23  1  0.945  0.071  0.233  1.0
[/CIF]
.
The compound described by Sr3Ca3(Ru2O7)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), one O(9), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(7), one O(8), one O(9), two equivalent O(5), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(13), one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(2), and one O(4) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(3), one O(4), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(4), and one O(8) atom. There are four inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. In the second Ru site, Ru(2) is bonded to one O(10), one O(11), one O(14), one O(4), one O(5), and one O(7) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the third Ru site, Ru(3) is bonded to one O(1), one O(10), one O(11), one O(14), one O(6), and one O(7) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the fourth Ru site, Ru(4) is bonded to one O(12), one O(13), one O(2), one O(6), one O(8), and one O(9) atom to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sr(3), one Ca(1), one Ca(2), and one Ru(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(3), one Ca(1), one Ca(3), and one Ru(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(3), one Ca(2), one Ca(3), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Ru(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ru(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ru(3), and one Ru(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(2), one Ru(2), and one Ru(3) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Ru(1), and one Ru(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ru(1), and one Ru(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one Ru(2), and one Ru(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ru(2), and one Ru(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Ru(1), and one Ru(4) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(3), one Ru(1), and one Ru(4) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Sr(2), one Ca(1), one Ca(2), one Ru(2), and one Ru(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Ca3(Ru2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.575
_cell_length_b   5.593
_cell_length_c   10.453
_cell_angle_alpha   105.473
_cell_angle_beta   90.280
_cell_angle_gamma   90.039
_symmetry_Int_Tables_number   1
_cell_volume   314.108
_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
  Sr  Sr0  1  0.271  0.256  0.001  1.0
  Sr  Sr1  1  0.766  0.746  0.997  1.0
  Sr  Sr2  1  0.220  0.071  0.623  1.0
  Ca  Ca3  1  0.202  0.456  0.375  1.0
  Ca  Ca4  1  0.702  0.916  0.374  1.0
  Ca  Ca5  1  0.702  0.542  0.623  1.0
  Ru  Ru6  1  0.739  0.148  0.800  1.0
  Ru  Ru7  1  0.740  0.349  0.201  1.0
  Ru  Ru8  1  0.238  0.850  0.199  1.0
  Ru  Ru9  1  0.237  0.652  0.800  1.0
  O  O10  1  0.263  0.883  0.392  1.0
  O  O11  1  0.261  0.514  0.600  1.0
  O  O12  1  0.736  0.106  0.600  1.0
  O  O13  1  0.759  0.509  0.400  1.0
  O  O14  1  0.740  0.197  0.002  1.0
  O  O15  1  0.227  0.804  0.000  1.0
  O  O16  1  0.538  0.635  0.174  1.0
  O  O17  1  0.527  0.449  0.822  1.0
  O  O18  1  0.026  0.374  0.823  1.0
  O  O19  1  0.035  0.543  0.178  1.0
  O  O20  1  0.443  0.163  0.229  1.0
  O  O21  1  0.455  0.927  0.786  1.0
  O  O22  1  0.946  0.841  0.768  1.0
  O  O23  1  0.945  0.071  0.233  1.0
[/CIF]
.