The compound described by Sr2Ca2Co3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, corners with four equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the fourth Sr site, Sr(4) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, corners with four equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(1), two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Co site, Co(2) is bonded to one O(1), one O(13), one O(14), one O(3), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Co site, Co(3) is bonded to one O(15), one O(16), one O(2), one O(4), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cu(1) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(9) atom to form CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Co(2), and one Cu(1) atom to form distorted OSr2Ca2CoCu octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with two equivalent O(3)Sr2Ca2CoCu octahedra, corners with two equivalent O(7)Sr3CaCo2 octahedra, corners with two equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(1)Sr2Ca2CoCu octahedra,  a faceface with one O(13)Sr2Ca2Co2 octahedra,  a faceface with one O(14)Sr2Ca2Co2 octahedra,  a faceface with one O(10)Sr2Ca2Cu2 octahedra,  a faceface with one O(9)Sr2Ca2Cu2 octahedra,  a faceface with one O(7)Sr3CaCo2 octahedra, and  a faceface with one O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Co(1), and one Co(3) atom. In the third O site, O(3) is bonded to one Sr(3), one Sr(4), one Ca(3), one Ca(4), one Co(2), and one Cu(1) atom to form distorted OSr2Ca2CoCu octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with two equivalent O(1)Sr2Ca2CoCu octahedra, corners with two equivalent O(7)Sr3CaCo2 octahedra, corners with two equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(3)Sr2Ca2CoCu octahedra,  a faceface with one O(13)Sr2Ca2Co2 octahedra,  a faceface with one O(14)Sr2Ca2Co2 octahedra,  a faceface with one O(10)Sr2Ca2Cu2 octahedra,  a faceface with one O(9)Sr2Ca2Cu2 octahedra,  a faceface with one O(7)Sr3CaCo2 octahedra, and  a faceface with one O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(3), one Sr(4), one Ca(3), one Ca(4), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Co(1), and one Cu(1) atom to form distorted OSr3CaCoCu octahedra that share corners with two equivalent O(13)Sr2Ca2Co2 octahedra, corners with two equivalent O(14)Sr2Ca2Co2 octahedra, corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with two equivalent O(1)Sr2Ca2CoCu octahedra, corners with two equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(5)Sr3CaCoCu octahedra,  a faceface with one O(11)Sr2Ca2Co2 octahedra,  a faceface with one O(12)Sr2Ca2Co2 octahedra,  a faceface with one O(1)Sr2Ca2CoCu octahedra,  a faceface with one O(3)Sr2Ca2CoCu octahedra,  a faceface with one O(10)Sr2Ca2Cu2 octahedra, and  a faceface with one O(9)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Sr(4), one Ca(1), one Ca(2), one Ca(4), one Co(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Co(2), and one Co(3) atom to form distorted OSr3CaCo2 octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with two equivalent O(1)Sr2Ca2CoCu octahedra, corners with two equivalent O(3)Sr2Ca2CoCu octahedra, corners with two equivalent O(10)Sr2Ca2Cu2 octahedra, corners with two equivalent O(9)Sr2Ca2Cu2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(5)Sr3CaCoCu octahedra,  a faceface with one O(13)Sr2Ca2Co2 octahedra,  a faceface with one O(14)Sr2Ca2Co2 octahedra,  a faceface with one O(15)Sr2Ca2Co2 octahedra,  a faceface with one O(16)Sr2Ca2Co2 octahedra,  a faceface with one O(1)Sr2Ca2CoCu octahedra, and  a faceface with one O(3)Sr2Ca2CoCu octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Sr(4), one Ca(1), one Ca(2), one Ca(4), one Co(2), and one Co(3) atom. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Cu(1) atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with two equivalent O(10)Sr2Ca2Cu2 octahedra, corners with four equivalent O(15)Sr2Ca2Co2 octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(11)Sr2Ca2Co2 octahedra, edges with two equivalent O(13)Sr2Ca2Co2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Cu(1) atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with two equivalent O(9)Sr2Ca2Cu2 octahedra, corners with four equivalent O(16)Sr2Ca2Co2 octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(12)Sr2Ca2Co2 octahedra, edges with two equivalent O(14)Sr2Ca2Co2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eleventh O site, O(11) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Co(1) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with four equivalent O(13)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(15)Sr2Ca2Co2 octahedra, edges with two equivalent O(9)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the twelfth O site, O(12) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Co(1) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with four equivalent O(14)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(16)Sr2Ca2Co2 octahedra, edges with two equivalent O(10)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the thirteenth O site, O(13) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Co(2) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(14)Sr2Ca2Co2 octahedra, corners with four equivalent O(11)Sr2Ca2Co2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(15)Sr2Ca2Co2 octahedra, edges with two equivalent O(9)Sr2Ca2Cu2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the fourteenth O site, O(14) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Co(2) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(13)Sr2Ca2Co2 octahedra, corners with four equivalent O(12)Sr2Ca2Co2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(16)Sr2Ca2Co2 octahedra, edges with two equivalent O(10)Sr2Ca2Cu2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifteenth O site, O(15) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Co(3) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(9)Sr2Ca2Cu2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(11)Sr2Ca2Co2 octahedra, edges with two equivalent O(13)Sr2Ca2Co2 octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the sixteenth O site, O(16) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Co(3) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(10)Sr2Ca2Cu2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(12)Sr2Ca2Co2 octahedra, edges with two equivalent O(14)Sr2Ca2Co2 octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Ca2Co3CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.720
_cell_length_b   7.677
_cell_length_c   7.684
_cell_angle_alpha   89.756
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.390
_cell_formula_units_Z   2
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  0.000  0.250  0.751  1.0
  Sr  Sr1  1  0.500  0.249  0.751  1.0
  Sr  Sr2  1  0.500  0.250  0.250  1.0
  Sr  Sr3  1  0.000  0.751  0.249  1.0
  Ca  Ca4  1  0.000  0.751  0.751  1.0
  Ca  Ca5  1  0.500  0.751  0.752  1.0
  Ca  Ca6  1  0.000  0.249  0.249  1.0
  Ca  Ca7  1  0.500  0.751  0.248  1.0
  Co  Co8  1  0.250  0.502  0.000  1.0
  Co  Co9  1  0.750  0.502  0.000  1.0
  Co  Co10  1  0.250  0.998  0.500  1.0
  Co  Co11  1  0.750  0.998  0.500  1.0
  Co  Co12  1  0.250  0.502  0.500  1.0
  Co  Co13  1  0.750  0.502  0.500  1.0
  Cu  Cu14  1  0.250  0.000  0.000  1.0
  Cu  Cu15  1  0.750  0.000  0.000  1.0
  O  O16  1  0.250  0.992  0.744  1.0
  O  O17  1  0.750  0.992  0.744  1.0
  O  O18  1  0.250  0.507  0.747  1.0
  O  O19  1  0.750  0.507  0.747  1.0
  O  O20  1  0.250  0.998  0.256  1.0
  O  O21  1  0.750  0.998  0.256  1.0
  O  O22  1  0.250  0.503  0.253  1.0
  O  O23  1  0.750  0.503  0.253  1.0
  O  O24  1  0.247  0.257  0.003  1.0
  O  O25  1  0.753  0.257  0.003  1.0
  O  O26  1  0.253  0.745  0.997  1.0
  O  O27  1  0.747  0.745  0.997  1.0
  O  O28  1  0.248  0.253  0.497  1.0
  O  O29  1  0.752  0.253  0.497  1.0
  O  O30  1  0.252  0.747  0.502  1.0
  O  O31  1  0.748  0.747  0.502  1.0
  O  O32  1  0.000  0.997  1.000  1.0
  O  O33  1  0.500  0.987  0.000  1.0
  O  O34  1  0.000  0.503  1.000  1.0
  O  O35  1  0.500  0.506  1.000  1.0
  O  O36  1  0.000  0.998  0.500  1.0
  O  O37  1  0.500  0.990  0.500  1.0
  O  O38  1  0.000  0.503  0.500  1.0
  O  O39  1  0.500  0.505  0.500  1.0
[/CIF]
.
The compound described by Sr2Ca2Co3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, corners with four equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the fourth Sr site, Sr(4) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, corners with four equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(1), two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(11), one O(13), one O(15), one O(9), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(4)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(10), one O(12), one O(14), one O(16), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(3)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Co site, Co(2) is bonded to one O(1), one O(13), one O(14), one O(3), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Co site, Co(3) is bonded to one O(15), one O(16), one O(2), one O(4), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cu(1) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(9) atom to form CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra,  a faceface with one Ca(2)O12 cuboctahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Co(2), and one Cu(1) atom to form distorted OSr2Ca2CoCu octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with two equivalent O(3)Sr2Ca2CoCu octahedra, corners with two equivalent O(7)Sr3CaCo2 octahedra, corners with two equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(1)Sr2Ca2CoCu octahedra,  a faceface with one O(13)Sr2Ca2Co2 octahedra,  a faceface with one O(14)Sr2Ca2Co2 octahedra,  a faceface with one O(10)Sr2Ca2Cu2 octahedra,  a faceface with one O(9)Sr2Ca2Cu2 octahedra,  a faceface with one O(7)Sr3CaCo2 octahedra, and  a faceface with one O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Co(1), and one Co(3) atom. In the third O site, O(3) is bonded to one Sr(3), one Sr(4), one Ca(3), one Ca(4), one Co(2), and one Cu(1) atom to form distorted OSr2Ca2CoCu octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with two equivalent O(1)Sr2Ca2CoCu octahedra, corners with two equivalent O(7)Sr3CaCo2 octahedra, corners with two equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(3)Sr2Ca2CoCu octahedra,  a faceface with one O(13)Sr2Ca2Co2 octahedra,  a faceface with one O(14)Sr2Ca2Co2 octahedra,  a faceface with one O(10)Sr2Ca2Cu2 octahedra,  a faceface with one O(9)Sr2Ca2Cu2 octahedra,  a faceface with one O(7)Sr3CaCo2 octahedra, and  a faceface with one O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(3), one Sr(4), one Ca(3), one Ca(4), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Co(1), and one Cu(1) atom to form distorted OSr3CaCoCu octahedra that share corners with two equivalent O(13)Sr2Ca2Co2 octahedra, corners with two equivalent O(14)Sr2Ca2Co2 octahedra, corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with two equivalent O(1)Sr2Ca2CoCu octahedra, corners with two equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(5)Sr3CaCoCu octahedra,  a faceface with one O(11)Sr2Ca2Co2 octahedra,  a faceface with one O(12)Sr2Ca2Co2 octahedra,  a faceface with one O(1)Sr2Ca2CoCu octahedra,  a faceface with one O(3)Sr2Ca2CoCu octahedra,  a faceface with one O(10)Sr2Ca2Cu2 octahedra, and  a faceface with one O(9)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Sr(4), one Ca(1), one Ca(2), one Ca(4), one Co(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(3), one Co(2), and one Co(3) atom to form distorted OSr3CaCo2 octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with two equivalent O(1)Sr2Ca2CoCu octahedra, corners with two equivalent O(3)Sr2Ca2CoCu octahedra, corners with two equivalent O(10)Sr2Ca2Cu2 octahedra, corners with two equivalent O(9)Sr2Ca2Cu2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(5)Sr3CaCoCu octahedra,  a faceface with one O(13)Sr2Ca2Co2 octahedra,  a faceface with one O(14)Sr2Ca2Co2 octahedra,  a faceface with one O(15)Sr2Ca2Co2 octahedra,  a faceface with one O(16)Sr2Ca2Co2 octahedra,  a faceface with one O(1)Sr2Ca2CoCu octahedra, and  a faceface with one O(3)Sr2Ca2CoCu octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Sr(4), one Ca(1), one Ca(2), one Ca(4), one Co(2), and one Co(3) atom. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Cu(1) atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with two equivalent O(10)Sr2Ca2Cu2 octahedra, corners with four equivalent O(15)Sr2Ca2Co2 octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(11)Sr2Ca2Co2 octahedra, edges with two equivalent O(13)Sr2Ca2Co2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Cu(1) atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with two equivalent O(9)Sr2Ca2Cu2 octahedra, corners with four equivalent O(16)Sr2Ca2Co2 octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(12)Sr2Ca2Co2 octahedra, edges with two equivalent O(14)Sr2Ca2Co2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eleventh O site, O(11) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Co(1) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(12)Sr2Ca2Co2 octahedra, corners with four equivalent O(13)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(15)Sr2Ca2Co2 octahedra, edges with two equivalent O(9)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the twelfth O site, O(12) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Co(1) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(11)Sr2Ca2Co2 octahedra, corners with four equivalent O(14)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(7)Sr3CaCo2 octahedra, edges with two equivalent O(16)Sr2Ca2Co2 octahedra, edges with two equivalent O(10)Sr2Ca2Cu2 octahedra, and faces with two equivalent O(5)Sr3CaCoCu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the thirteenth O site, O(13) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Co(2) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(14)Sr2Ca2Co2 octahedra, corners with four equivalent O(11)Sr2Ca2Co2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(15)Sr2Ca2Co2 octahedra, edges with two equivalent O(9)Sr2Ca2Cu2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the fourteenth O site, O(14) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Co(2) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(13)Sr2Ca2Co2 octahedra, corners with four equivalent O(12)Sr2Ca2Co2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(16)Sr2Ca2Co2 octahedra, edges with two equivalent O(10)Sr2Ca2Cu2 octahedra, faces with two equivalent O(1)Sr2Ca2CoCu octahedra, faces with two equivalent O(3)Sr2Ca2CoCu octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifteenth O site, O(15) is bonded to one Sr(1), one Sr(4), one Ca(1), one Ca(3), and two equivalent Co(3) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(16)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(9)Sr2Ca2Cu2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(11)Sr2Ca2Co2 octahedra, edges with two equivalent O(13)Sr2Ca2Co2 octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the sixteenth O site, O(16) is bonded to one Sr(2), one Sr(3), one Ca(2), one Ca(4), and two equivalent Co(3) atoms to form distorted OSr2Ca2Co2 octahedra that share corners with two equivalent O(15)Sr2Ca2Co2 octahedra, corners with four equivalent O(1)Sr2Ca2CoCu octahedra, corners with four equivalent O(3)Sr2Ca2CoCu octahedra, corners with four equivalent O(10)Sr2Ca2Cu2 octahedra, corners with four equivalent O(5)Sr3CaCoCu octahedra, edges with two equivalent O(12)Sr2Ca2Co2 octahedra, edges with two equivalent O(14)Sr2Ca2Co2 octahedra, and faces with two equivalent O(7)Sr3CaCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Ca2Co3CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.720
_cell_length_b   7.677
_cell_length_c   7.684
_cell_angle_alpha   89.756
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.390
_cell_formula_units_Z   2
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  0.000  0.250  0.751  1.0
  Sr  Sr1  1  0.500  0.249  0.751  1.0
  Sr  Sr2  1  0.500  0.250  0.250  1.0
  Sr  Sr3  1  0.000  0.751  0.249  1.0
  Ca  Ca4  1  0.000  0.751  0.751  1.0
  Ca  Ca5  1  0.500  0.751  0.752  1.0
  Ca  Ca6  1  0.000  0.249  0.249  1.0
  Ca  Ca7  1  0.500  0.751  0.248  1.0
  Co  Co8  1  0.250  0.502  0.000  1.0
  Co  Co9  1  0.750  0.502  0.000  1.0
  Co  Co10  1  0.250  0.998  0.500  1.0
  Co  Co11  1  0.750  0.998  0.500  1.0
  Co  Co12  1  0.250  0.502  0.500  1.0
  Co  Co13  1  0.750  0.502  0.500  1.0
  Cu  Cu14  1  0.250  0.000  0.000  1.0
  Cu  Cu15  1  0.750  0.000  0.000  1.0
  O  O16  1  0.250  0.992  0.744  1.0
  O  O17  1  0.750  0.992  0.744  1.0
  O  O18  1  0.250  0.507  0.747  1.0
  O  O19  1  0.750  0.507  0.747  1.0
  O  O20  1  0.250  0.998  0.256  1.0
  O  O21  1  0.750  0.998  0.256  1.0
  O  O22  1  0.250  0.503  0.253  1.0
  O  O23  1  0.750  0.503  0.253  1.0
  O  O24  1  0.247  0.257  0.003  1.0
  O  O25  1  0.753  0.257  0.003  1.0
  O  O26  1  0.253  0.745  0.997  1.0
  O  O27  1  0.747  0.745  0.997  1.0
  O  O28  1  0.248  0.253  0.497  1.0
  O  O29  1  0.752  0.253  0.497  1.0
  O  O30  1  0.252  0.747  0.502  1.0
  O  O31  1  0.748  0.747  0.502  1.0
  O  O32  1  0.000  0.997  1.000  1.0
  O  O33  1  0.500  0.987  0.000  1.0
  O  O34  1  0.000  0.503  1.000  1.0
  O  O35  1  0.500  0.506  1.000  1.0
  O  O36  1  0.000  0.998  0.500  1.0
  O  O37  1  0.500  0.990  0.500  1.0
  O  O38  1  0.000  0.503  0.500  1.0
  O  O39  1  0.500  0.505  0.500  1.0
[/CIF]
.