# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'John T S Irvine' 'Abul K. Azad' 'Sophie Duval' 'Peter Holtappels' 'R Ibberson' 'Cristian Savaniu' 'Shanwen Tao.' _publ_contact_author_name 'John T S Irvine' _publ_contact_author_email JTSI@ST-AND.AC.UK _publ_section_title ; Structural Origins of the Differing Grain Conductivity Values in BaZr0.9Y0.1O2.95 and Indication of Novel Approach to Counter Defect Association ; # Attachment 'BCY1500.cif.txt' data_BCY1500_overall _database_code_depnum_ccdc_archive 'CCDC 685599' _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 6 _refine_ls_goodness_of_fit_all 1.07 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ _pd_phase_block_id #2008-04-17T18:20|BCY1500_phase1|bzy1500|| #2008-04-17T18:20|BCY1500_phase2|bzy1500|| # pointers to the diffraction patterns #loop_ _pd_block_diffractogram_id #2008-04-17T18:20|BCY1500_H_01|bzy1500|HRPD # Information for phase 1 _pd_block_id 2008-04-17T18:20|BCY1500_phase1|bzy1500|| # Histograms for phase 1 #loop_ _pd_block_diffractogram_id #2008-04-17T18:20|BCY1500_H_01|bzy1500|HRPD #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall '-P 4 2 3' _exptl_crystal_F_000 118.4 _exptl_crystal_density_diffrn 6.093 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Nuclear _cell_length_a 4.20533(4) _cell_length_b 4.20533 _cell_length_c 4.20533 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 74.3700(20) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ba BA1 0.5 0.5 0.5 0.97334 Uiso 0.00453 1 Zr ZR2 0.0 0.0 0.0 0.915 Uiso 0.00408 1 Y Y3 0.0 0.0 0.0 0.085 Uiso 0.00408 1 O O4 0.5 0.0 0.0 0.977 Uiso 0.00716 3 Y Y5 0.5 0.5 0.5 0.015 Uiso 0.00453 1 loop_ _atom_type_symbol _atom_type_number_in_cell Ba 0.973 Zr 0.915 Y 0.1 O 2.931 # Attachment 'BZY1720SF.cif-1.txt' data_BZY1720SF_overall _database_code_depnum_ccdc_archive 'CCDC 685600' _refine_ls_shift/su_max 0.20 _refine_ls_shift/su_mean 0.10 _computing_structure_refinement GSAS _refine_ls_number_parameters 4 _refine_ls_goodness_of_fit_all 1.26 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2008-04-17T18:45|BZY1720SF_phase1|azad|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id ? # Information for phase 1 _pd_block_id 2008-04-17T18:45|BZY1720SF_phase1|azad|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall '-P 4 2 3' _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Nuclear _cell_length_a 4.199430(14) _cell_length_b 4.19943 _cell_length_c 4.19943 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 74.0580(10) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ba BA1 0.5 0.5 0.5 1.0 Uiso 0.0166(5) 1 Zr ZR2 0.0 0.0 0.0 0.9 Uiso 0.02 1 Y Y3 0.0 0.0 0.0 0.1 Uiso 0.02 1 O O4 0.5 0.0 0.0 0.8932(33) Uiso 0.01749 3 loop_ _atom_type_symbol _atom_type_number_in_cell Ba 1.0 Zr 0.9 Y 0.1 O 2.68 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ba O2.68 Y0.10 Zr0.90' _chemical_formula_weight 271.19 _cell_formula_units_Z 1 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag BA1 BA1 4.199430(10) . 1_455 N BA1 BA1 4.199430(10) . 1_545 N BA1 BA1 4.199430(10) . 1_554 N BA1 BA1 4.199430(10) . 1_556 N BA1 BA1 4.199430(10) . 1_565 N BA1 BA1 4.199430(10) . 1_655 N BA1 ZR2 3.636810(10) . 1_555 N BA1 ZR2 3.636810(10) . 1_556 N BA1 ZR2 3.636810(10) . 1_565 N BA1 ZR2 3.636810(10) . 1_566 N BA1 ZR2 3.636810(10) . 1_655 N BA1 ZR2 3.636810(10) . 1_656 N BA1 ZR2 3.636810(10) . 1_665 N BA1 ZR2 3.636810(10) . 1_666 N BA1 Y3 3.636810(10) . 1_555 N BA1 Y3 3.636810(10) . 1_556 N BA1 Y3 3.636810(10) . 1_565 N BA1 Y3 3.636810(10) . 1_566 N BA1 Y3 3.636810(10) . 1_655 N BA1 Y3 3.636810(10) . 1_656 N BA1 Y3 3.636810(10) . 1_665 N BA1 Y3 3.636810(10) . 1_666 N BA1 O4 2.969450(10) . 1_555 N BA1 O4 2.969450(10) . 1_556 N BA1 O4 2.969450(10) . 1_565 N BA1 O4 2.969450(10) . 1_566 N BA1 O4 2.969450(10) . 2_555 N BA1 O4 2.969450(10) . 2_556 N BA1 O4 2.969450(10) . 2_655 N BA1 O4 2.969450(10) . 2_656 N BA1 O4 2.969450(10) . 3_555 N BA1 O4 2.969450(10) . 3_565 N BA1 O4 2.969450(10) . 3_655 N BA1 O4 2.969450(10) . 3_665 N ZR2 BA1 3.636810(10) . 1_444 N ZR2 BA1 3.636810(10) . 1_445 N ZR2 BA1 3.636810(10) . 1_454 N ZR2 BA1 3.636810(10) . 1_455 N ZR2 BA1 3.636810(10) . 1_544 N ZR2 BA1 3.636810(10) . 1_545 N ZR2 BA1 3.636810(10) . 1_554 N ZR2 BA1 3.636810(10) . 1_555 N ZR2 O4 2.099710(10) . 1_455 N ZR2 O4 2.099710(10) . 1_555 N ZR2 O4 2.099710(10) . 2_545 N ZR2 O4 2.099710(10) . 2_555 N ZR2 O4 2.099710(10) . 3_554 N ZR2 O4 2.099710(10) . 3_555 N Y3 BA1 3.636810(10) . 1_444 N Y3 BA1 3.636810(10) . 1_445 N Y3 BA1 3.636810(10) . 1_454 N Y3 BA1 3.636810(10) . 1_455 N Y3 BA1 3.636810(10) . 1_544 N Y3 BA1 3.636810(10) . 1_545 N Y3 BA1 3.636810(10) . 1_554 N Y3 BA1 3.636810(10) . 1_555 N Y3 O4 2.099710(10) . 1_455 N Y3 O4 2.099710(10) . 1_555 N Y3 O4 2.099710(10) . 2_545 N Y3 O4 2.099710(10) . 2_555 N Y3 O4 2.099710(10) . 3_554 N Y3 O4 2.099710(10) . 3_555 N O4 BA1 2.969450(10) . 1_544 N O4 BA1 2.969450(10) . 1_545 N O4 BA1 2.969450(10) . 1_554 N O4 BA1 2.969450(10) . 1_555 N O4 ZR2 2.099710(10) . 1_555 N O4 ZR2 2.099710(10) . 1_655 N O4 Y3 2.099710(10) . 1_555 N O4 Y3 2.099710(10) . 1_655 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag BA1 BA1 BA1 90.0 1_455 . 1_545 N BA1 BA1 BA1 90.0 1_455 . 1_554 N BA1 BA1 BA1 90.0 1_455 . 1_556 N BA1 BA1 BA1 90.0 1_455 . 1_565 N BA1 BA1 BA1 180.0 1_455 . 1_655 N BA1 BA1 ZR2 54.73560(10) 1_455 . 1_555 N BA1 BA1 ZR2 54.73560(10) 1_455 . 1_556 N BA1 BA1 ZR2 54.73560(10) 1_455 . 1_565 N BA1 BA1 ZR2 54.73560(10) 1_455 . 1_566 N BA1 BA1 ZR2 125.26440(10) 1_455 . 1_655 N BA1 BA1 ZR2 125.26440(10) 1_455 . 1_656 N BA1 BA1 ZR2 125.26440(10) 1_455 . 1_665 N BA1 BA1 ZR2 125.26440(10) 1_455 . 1_666 N BA1 BA1 Y3 54.73560(10) 1_455 . 1_555 N BA1 BA1 Y3 54.73560(10) 1_455 . 1_556 N BA1 BA1 Y3 54.73560(10) 1_455 . 1_565 N BA1 BA1 Y3 54.73560(10) 1_455 . 1_566 N BA1 BA1 Y3 125.26440(10) 1_455 . 1_655 N BA1 BA1 Y3 125.26440(10) 1_455 . 1_656 N BA1 BA1 Y3 125.26440(10) 1_455 . 1_665 N BA1 BA1 Y3 125.26440(10) 1_455 . 1_666 N BA1 BA1 O4 90.0 1_455 . 1_555 N BA1 BA1 O4 90.0 1_455 . 1_556 N BA1 BA1 O4 90.0 1_455 . 1_565 N BA1 BA1 BA1 90.0 1_545 . 1_554 N BA1 BA1 BA1 90.0 1_545 . 1_556 N BA1 BA1 BA1 180.0 1_545 . 1_565 N BA1 BA1 BA1 90.0 1_545 . 1_655 N BA1 BA1 ZR2 54.73560(10) 1_545 . 1_555 N BA1 BA1 ZR2 54.73560(10) 1_545 . 1_556 N BA1 BA1 ZR2 125.26440(10) 1_545 . 1_565 N BA1 BA1 ZR2 125.26440(10) 1_545 . 1_566 N BA1 BA1 ZR2 54.73560(10) 1_545 . 1_655 N BA1 BA1 ZR2 54.73560(10) 1_545 . 1_656 N BA1 BA1 ZR2 125.26440(10) 1_545 . 1_665 N BA1 BA1 ZR2 125.26440(10) 1_545 . 1_666 N BA1 BA1 Y3 54.73560(10) 1_545 . 1_555 N BA1 BA1 Y3 54.73560(10) 1_545 . 1_556 N BA1 BA1 Y3 125.26440(10) 1_545 . 1_565 N BA1 BA1 Y3 125.26440(10) 1_545 . 1_566 N BA1 BA1 Y3 54.73560(10) 1_545 . 1_655 N BA1 BA1 Y3 54.73560(10) 1_545 . 1_656 N BA1 BA1 Y3 125.26440(10) 1_545 . 1_665 N BA1 BA1 Y3 125.26440(10) 1_545 . 1_666 N BA1 BA1 O4 45.00000(10) 1_545 . 1_555 N BA1 BA1 O4 45.00000(10) 1_545 . 1_556 N BA1 BA1 O4 135.00000(10) 1_545 . 1_565 N BA1 BA1 BA1 180.0 1_554 . 1_556 N BA1 BA1 BA1 90.0 1_554 . 1_565 N BA1 BA1 BA1 90.0 1_554 . 1_655 N BA1 BA1 ZR2 54.73560(10) 1_554 . 1_555 N BA1 BA1 ZR2 125.26440(10) 1_554 . 1_556 N BA1 BA1 ZR2 54.73560(10) 1_554 . 1_565 N BA1 BA1 ZR2 125.26440(10) 1_554 . 1_566 N BA1 BA1 ZR2 54.73560(10) 1_554 . 1_655 N BA1 BA1 ZR2 125.26440(10) 1_554 . 1_656 N BA1 BA1 ZR2 54.73560(10) 1_554 . 1_665 N BA1 BA1 ZR2 125.26440(10) 1_554 . 1_666 N BA1 BA1 Y3 54.73560(10) 1_554 . 1_555 N BA1 BA1 Y3 125.26440(10) 1_554 . 1_556 N BA1 BA1 Y3 54.73560(10) 1_554 . 1_565 N BA1 BA1 Y3 125.26440(10) 1_554 . 1_566 N BA1 BA1 Y3 54.73560(10) 1_554 . 1_655 N BA1 BA1 Y3 125.26440(10) 1_554 . 1_656 N BA1 BA1 Y3 54.73560(10) 1_554 . 1_665 N BA1 BA1 Y3 125.26440(10) 1_554 . 1_666 N BA1 BA1 O4 45.00000(10) 1_554 . 1_555 N BA1 BA1 O4 135.00000(10) 1_554 . 1_556 N BA1 BA1 O4 45.00000(10) 1_554 . 1_565 N BA1 BA1 BA1 90.0 1_556 . 1_565 N BA1 BA1 BA1 90.0 1_556 . 1_655 N BA1 BA1 ZR2 125.26440(10) 1_556 . 1_555 N BA1 BA1 ZR2 54.73560(10) 1_556 . 1_556 N BA1 BA1 ZR2 125.26440(10) 1_556 . 1_565 N BA1 BA1 ZR2 54.73560(10) 1_556 . 1_566 N BA1 BA1 ZR2 125.26440(10) 1_556 . 1_655 N BA1 BA1 ZR2 54.73560(10) 1_556 . 1_656 N BA1 BA1 ZR2 125.26440(10) 1_556 . 1_665 N BA1 BA1 ZR2 54.73560(10) 1_556 . 1_666 N BA1 BA1 Y3 125.26440(10) 1_556 . 1_555 N BA1 BA1 Y3 54.73560(10) 1_556 . 1_556 N BA1 BA1 Y3 125.26440(10) 1_556 . 1_565 N BA1 BA1 Y3 54.73560(10) 1_556 . 1_566 N BA1 BA1 Y3 125.26440(10) 1_556 . 1_655 N BA1 BA1 Y3 54.73560(10) 1_556 . 1_656 N BA1 BA1 Y3 125.26440(10) 1_556 . 1_665 N BA1 BA1 Y3 54.73560(10) 1_556 . 1_666 N BA1 BA1 O4 135.00000(10) 1_556 . 1_555 N BA1 BA1 O4 45.00000(10) 1_556 . 1_556 N BA1 BA1 O4 135.00000(10) 1_556 . 1_565 N BA1 BA1 BA1 90.0 1_565 . 1_655 N BA1 BA1 ZR2 125.26440(10) 1_565 . 1_555 N BA1 BA1 ZR2 125.26440(10) 1_565 . 1_556 N BA1 BA1 ZR2 54.73560(10) 1_565 . 1_565 N BA1 BA1 ZR2 54.73560(10) 1_565 . 1_566 N BA1 BA1 ZR2 125.26440(10) 1_565 . 1_655 N BA1 BA1 ZR2 125.26440(10) 1_565 . 1_656 N BA1 BA1 ZR2 54.73560(10) 1_565 . 1_665 N BA1 BA1 ZR2 54.73560(10) 1_565 . 1_666 N BA1 BA1 Y3 125.26440(10) 1_565 . 1_555 N BA1 BA1 Y3 125.26440(10) 1_565 . 1_556 N BA1 BA1 Y3 54.73560(10) 1_565 . 1_565 N BA1 BA1 Y3 54.73560(10) 1_565 . 1_566 N BA1 BA1 Y3 125.26440(10) 1_565 . 1_655 N BA1 BA1 Y3 125.26440(10) 1_565 . 1_656 N BA1 BA1 Y3 54.73560(10) 1_565 . 1_665 N BA1 BA1 Y3 54.73560(10) 1_565 . 1_666 N BA1 BA1 O4 135.00000(10) 1_565 . 1_555 N BA1 BA1 O4 135.00000(10) 1_565 . 1_556 N BA1 BA1 O4 45.00000(10) 1_565 . 1_565 N BA1 BA1 ZR2 125.26440(10) 1_655 . 1_555 N BA1 BA1 ZR2 125.26440(10) 1_655 . 1_556 N BA1 BA1 ZR2 125.26440(10) 1_655 . 1_565 N BA1 BA1 ZR2 125.26440(10) 1_655 . 1_566 N BA1 BA1 ZR2 54.73560(10) 1_655 . 1_655 N BA1 BA1 ZR2 54.73560(10) 1_655 . 1_656 N BA1 BA1 ZR2 54.73560(10) 1_655 . 1_665 N BA1 BA1 ZR2 54.73560(10) 1_655 . 1_666 N BA1 BA1 Y3 125.26440(10) 1_655 . 1_555 N BA1 BA1 Y3 125.26440(10) 1_655 . 1_556 N BA1 BA1 Y3 125.26440(10) 1_655 . 1_565 N BA1 BA1 Y3 125.26440(10) 1_655 . 1_566 N BA1 BA1 Y3 54.73560(10) 1_655 . 1_655 N BA1 BA1 Y3 54.73560(10) 1_655 . 1_656 N BA1 BA1 Y3 54.73560(10) 1_655 . 1_665 N BA1 BA1 Y3 54.73560(10) 1_655 . 1_666 N BA1 BA1 O4 90.0 1_655 . 1_555 N BA1 BA1 O4 90.0 1_655 . 1_556 N BA1 BA1 O4 90.0 1_655 . 1_565 N ZR2 BA1 ZR2 70.52880(30) 1_555 . 1_556 N ZR2 BA1 ZR2 70.52880(10) 1_555 . 1_565 N ZR2 BA1 ZR2 109.47120(10) 1_555 . 1_566 N ZR2 BA1 ZR2 70.52880(10) 1_555 . 1_655 N ZR2 BA1 ZR2 109.47120(10) 1_555 . 1_656 N ZR2 BA1 ZR2 109.47120(30) 1_555 . 1_665 N ZR2 BA1 ZR2 179.9802 1_555 . 1_666 N ZR2 BA1 Y3 0.0 1_555 . 1_555 N ZR2 BA1 Y3 70.52880(30) 1_555 . 1_556 N ZR2 BA1 Y3 70.52880(10) 1_555 . 1_565 N ZR2 BA1 Y3 109.47120(10) 1_555 . 1_566 N ZR2 BA1 Y3 70.52880(10) 1_555 . 1_655 N ZR2 BA1 Y3 109.47120(10) 1_555 . 1_656 N ZR2 BA1 Y3 109.47120(30) 1_555 . 1_665 N ZR2 BA1 Y3 179.9802 1_555 . 1_666 N ZR2 BA1 O4 35.26440(10) 1_555 . 1_555 N ZR2 BA1 O4 90.00000(20) 1_555 . 1_556 N ZR2 BA1 O4 90.00000(20) 1_555 . 1_565 N ZR2 BA1 ZR2 109.47120(10) 1_556 . 1_565 N ZR2 BA1 ZR2 70.52880(10) 1_556 . 1_566 N ZR2 BA1 ZR2 109.47120(10) 1_556 . 1_655 N ZR2 BA1 ZR2 70.52880(10) 1_556 . 1_656 N ZR2 BA1 ZR2 180.0 1_556 . 1_665 N ZR2 BA1 ZR2 109.47120(30) 1_556 . 1_666 N ZR2 BA1 Y3 70.52880(30) 1_556 . 1_555 N ZR2 BA1 Y3 0.0 1_556 . 1_556 N ZR2 BA1 Y3 109.47120(10) 1_556 . 1_565 N ZR2 BA1 Y3 70.52880(10) 1_556 . 1_566 N ZR2 BA1 Y3 109.47120(10) 1_556 . 1_655 N ZR2 BA1 Y3 70.52880(10) 1_556 . 1_656 N ZR2 BA1 Y3 180.0 1_556 . 1_665 N ZR2 BA1 Y3 109.47120(30) 1_556 . 1_666 N ZR2 BA1 O4 90.00000(20) 1_556 . 1_555 N ZR2 BA1 O4 35.26440(10) 1_556 . 1_556 N ZR2 BA1 O4 144.73560(10) 1_556 . 1_565 N ZR2 BA1 ZR2 70.52880(30) 1_565 . 1_566 N ZR2 BA1 ZR2 109.47120(30) 1_565 . 1_655 N ZR2 BA1 ZR2 180.0 1_565 . 1_656 N ZR2 BA1 ZR2 70.52880(10) 1_565 . 1_665 N ZR2 BA1 ZR2 109.47120(10) 1_565 . 1_666 N ZR2 BA1 Y3 70.52880(10) 1_565 . 1_555 N ZR2 BA1 Y3 109.47120(10) 1_565 . 1_556 N ZR2 BA1 Y3 0.0 1_565 . 1_565 N ZR2 BA1 Y3 70.52880(30) 1_565 . 1_566 N ZR2 BA1 Y3 109.47120(30) 1_565 . 1_655 N ZR2 BA1 Y3 180.0 1_565 . 1_656 N ZR2 BA1 Y3 70.52880(10) 1_565 . 1_665 N ZR2 BA1 Y3 109.47120(10) 1_565 . 1_666 N ZR2 BA1 O4 90.00000(20) 1_565 . 1_555 N ZR2 BA1 O4 144.73560(10) 1_565 . 1_556 N ZR2 BA1 O4 35.26440(10) 1_565 . 1_565 N ZR2 BA1 ZR2 180.0 1_566 . 1_655 N ZR2 BA1 ZR2 109.47120(30) 1_566 . 1_656 N ZR2 BA1 ZR2 109.47120(10) 1_566 . 1_665 N ZR2 BA1 ZR2 70.52880(10) 1_566 . 1_666 N ZR2 BA1 Y3 109.47120(10) 1_566 . 1_555 N ZR2 BA1 Y3 70.52880(10) 1_566 . 1_556 N ZR2 BA1 Y3 70.52880(30) 1_566 . 1_565 N ZR2 BA1 Y3 0.0 1_566 . 1_566 N ZR2 BA1 Y3 180.0 1_566 . 1_655 N ZR2 BA1 Y3 109.47120(30) 1_566 . 1_656 N ZR2 BA1 Y3 109.47120(10) 1_566 . 1_665 N ZR2 BA1 Y3 70.52880(10) 1_566 . 1_666 N ZR2 BA1 O4 144.73560(10) 1_566 . 1_555 N ZR2 BA1 O4 90.00000(20) 1_566 . 1_556 N ZR2 BA1 O4 90.00000(20) 1_566 . 1_565 N ZR2 BA1 ZR2 70.52880(30) 1_655 . 1_656 N ZR2 BA1 ZR2 70.52880(10) 1_655 . 1_665 N ZR2 BA1 ZR2 109.47120(10) 1_655 . 1_666 N ZR2 BA1 Y3 70.52880(10) 1_655 . 1_555 N ZR2 BA1 Y3 109.47120(10) 1_655 . 1_556 N ZR2 BA1 Y3 109.47120(30) 1_655 . 1_565 N ZR2 BA1 Y3 180.0 1_655 . 1_566 N ZR2 BA1 Y3 0.0 1_655 . 1_655 N ZR2 BA1 Y3 70.52880(30) 1_655 . 1_656 N ZR2 BA1 Y3 70.52880(10) 1_655 . 1_665 N ZR2 BA1 Y3 109.47120(10) 1_655 . 1_666 N ZR2 BA1 O4 35.26440(10) 1_655 . 1_555 N ZR2 BA1 O4 90.00000(20) 1_655 . 1_556 N ZR2 BA1 O4 90.00000(20) 1_655 . 1_565 N ZR2 BA1 ZR2 109.47120(10) 1_656 . 1_665 N ZR2 BA1 ZR2 70.52880(10) 1_656 . 1_666 N ZR2 BA1 Y3 109.47120(10) 1_656 . 1_555 N ZR2 BA1 Y3 70.52880(10) 1_656 . 1_556 N ZR2 BA1 Y3 180.0 1_656 . 1_565 N ZR2 BA1 Y3 109.47120(30) 1_656 . 1_566 N ZR2 BA1 Y3 70.52880(30) 1_656 . 1_655 N ZR2 BA1 Y3 0.0 1_656 . 1_656 N ZR2 BA1 Y3 109.47120(10) 1_656 . 1_665 N ZR2 BA1 Y3 70.52880(10) 1_656 . 1_666 N ZR2 BA1 O4 90.00000(20) 1_656 . 1_555 N ZR2 BA1 O4 35.26440(10) 1_656 . 1_556 N ZR2 BA1 O4 144.73560(10) 1_656 . 1_565 N ZR2 BA1 ZR2 70.52880(30) 1_665 . 1_666 N ZR2 BA1 Y3 109.47120(30) 1_665 . 1_555 N ZR2 BA1 Y3 180.0 1_665 . 1_556 N ZR2 BA1 Y3 70.52880(10) 1_665 . 1_565 N ZR2 BA1 Y3 109.47120(10) 1_665 . 1_566 N ZR2 BA1 Y3 70.52880(10) 1_665 . 1_655 N ZR2 BA1 Y3 109.47120(10) 1_665 . 1_656 N ZR2 BA1 Y3 0.0 1_665 . 1_665 N ZR2 BA1 Y3 70.52880(30) 1_665 . 1_666 N ZR2 BA1 O4 90.00000(20) 1_665 . 1_555 N ZR2 BA1 O4 144.73560(10) 1_665 . 1_556 N ZR2 BA1 O4 35.26440(10) 1_665 . 1_565 N ZR2 BA1 Y3 179.9802 1_666 . 1_555 N ZR2 BA1 Y3 109.47120(30) 1_666 . 1_556 N ZR2 BA1 Y3 109.47120(10) 1_666 . 1_565 N ZR2 BA1 Y3 70.52880(10) 1_666 . 1_566 N ZR2 BA1 Y3 109.47120(10) 1_666 . 1_655 N ZR2 BA1 Y3 70.52880(10) 1_666 . 1_656 N ZR2 BA1 Y3 70.52880(30) 1_666 . 1_665 N ZR2 BA1 Y3 0.0 1_666 . 1_666 N ZR2 BA1 O4 144.73560(10) 1_666 . 1_555 N ZR2 BA1 O4 90.00000(20) 1_666 . 1_556 N ZR2 BA1 O4 90.00000(20) 1_666 . 1_565 N Y3 BA1 Y3 70.52880(30) 1_555 . 1_556 N Y3 BA1 Y3 70.52880(10) 1_555 . 1_565 N Y3 BA1 Y3 109.47120(10) 1_555 . 1_566 N Y3 BA1 Y3 70.52880(10) 1_555 . 1_655 N Y3 BA1 Y3 109.47120(10) 1_555 . 1_656 N Y3 BA1 Y3 109.47120(30) 1_555 . 1_665 N Y3 BA1 Y3 179.9802 1_555 . 1_666 N Y3 BA1 O4 35.26440(10) 1_555 . 1_555 N Y3 BA1 O4 90.00000(20) 1_555 . 1_556 N Y3 BA1 O4 90.00000(20) 1_555 . 1_565 N Y3 BA1 Y3 109.47120(10) 1_556 . 1_565 N Y3 BA1 Y3 70.52880(10) 1_556 . 1_566 N Y3 BA1 Y3 109.47120(10) 1_556 . 1_655 N Y3 BA1 Y3 70.52880(10) 1_556 . 1_656 N Y3 BA1 Y3 180.0 1_556 . 1_665 N Y3 BA1 Y3 109.47120(30) 1_556 . 1_666 N Y3 BA1 O4 90.00000(20) 1_556 . 1_555 N Y3 BA1 O4 35.26440(10) 1_556 . 1_556 N Y3 BA1 O4 144.73560(10) 1_556 . 1_565 N Y3 BA1 Y3 70.52880(30) 1_565 . 1_566 N Y3 BA1 Y3 109.47120(30) 1_565 . 1_655 N Y3 BA1 Y3 180.0 1_565 . 1_656 N Y3 BA1 Y3 70.52880(10) 1_565 . 1_665 N Y3 BA1 Y3 109.47120(10) 1_565 . 1_666 N Y3 BA1 O4 90.00000(20) 1_565 . 1_555 N Y3 BA1 O4 144.73560(10) 1_565 . 1_556 N Y3 BA1 O4 35.26440(10) 1_565 . 1_565 N Y3 BA1 Y3 180.0 1_566 . 1_655 N Y3 BA1 Y3 109.47120(30) 1_566 . 1_656 N Y3 BA1 Y3 109.47120(10) 1_566 . 1_665 N Y3 BA1 Y3 70.52880(10) 1_566 . 1_666 N Y3 BA1 O4 144.73560(10) 1_566 . 1_555 N Y3 BA1 O4 90.00000(20) 1_566 . 1_556 N Y3 BA1 O4 90.00000(20) 1_566 . 1_565 N Y3 BA1 Y3 70.52880(30) 1_655 . 1_656 N Y3 BA1 Y3 70.52880(10) 1_655 . 1_665 N Y3 BA1 Y3 109.47120(10) 1_655 . 1_666 N Y3 BA1 O4 35.26440(10) 1_655 . 1_555 N Y3 BA1 O4 90.00000(20) 1_655 . 1_556 N Y3 BA1 O4 90.00000(20) 1_655 . 1_565 N Y3 BA1 Y3 109.47120(10) 1_656 . 1_665 N Y3 BA1 Y3 70.52880(10) 1_656 . 1_666 N Y3 BA1 O4 90.00000(20) 1_656 . 1_555 N Y3 BA1 O4 35.26440(10) 1_656 . 1_556 N Y3 BA1 O4 144.73560(10) 1_656 . 1_565 N Y3 BA1 Y3 70.52880(30) 1_665 . 1_666 N Y3 BA1 O4 90.00000(20) 1_665 . 1_555 N Y3 BA1 O4 144.73560(10) 1_665 . 1_556 N Y3 BA1 O4 35.26440(10) 1_665 . 1_565 N Y3 BA1 O4 144.73560(10) 1_666 . 1_555 N Y3 BA1 O4 90.00000(20) 1_666 . 1_556 N Y3 BA1 O4 90.00000(20) 1_666 . 1_565 N O4 BA1 O4 90.00000(30) 1_555 . 1_556 N O4 BA1 O4 90.00000(30) 1_555 . 1_565 N O4 BA1 O4 179.9802 1_556 . 1_565 N BA1 ZR2 BA1 70.52880(30) 1_444 . 1_445 N BA1 ZR2 BA1 70.52880(10) 1_444 . 1_454 N BA1 ZR2 BA1 109.47120(10) 1_444 . 1_455 N BA1 ZR2 BA1 70.52880(10) 1_444 . 1_544 N BA1 ZR2 BA1 109.47120(10) 1_444 . 1_545 N BA1 ZR2 BA1 109.47120(30) 1_444 . 1_554 N BA1 ZR2 BA1 179.9802 1_444 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_444 . 1_455 N BA1 ZR2 O4 125.26440(10) 1_444 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_444 . 2_545 N BA1 ZR2 O4 125.26440(10) 1_444 . 2_555 N BA1 ZR2 O4 54.73560(10) 1_444 . 3_554 N BA1 ZR2 O4 125.26440(10) 1_444 . 3_555 N BA1 ZR2 BA1 109.47120(10) 1_445 . 1_454 N BA1 ZR2 BA1 70.52880(10) 1_445 . 1_455 N BA1 ZR2 BA1 109.47120(10) 1_445 . 1_544 N BA1 ZR2 BA1 70.52880(10) 1_445 . 1_545 N BA1 ZR2 BA1 180.0 1_445 . 1_554 N BA1 ZR2 BA1 109.47120(30) 1_445 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_445 . 1_455 N BA1 ZR2 O4 125.26440(10) 1_445 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_445 . 2_545 N BA1 ZR2 O4 125.26440(10) 1_445 . 2_555 N BA1 ZR2 O4 125.26440(10) 1_445 . 3_554 N BA1 ZR2 O4 54.73560(10) 1_445 . 3_555 N BA1 ZR2 BA1 70.52880(30) 1_454 . 1_455 N BA1 ZR2 BA1 109.47120(30) 1_454 . 1_544 N BA1 ZR2 BA1 180.0 1_454 . 1_545 N BA1 ZR2 BA1 70.52880(10) 1_454 . 1_554 N BA1 ZR2 BA1 109.47120(10) 1_454 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_454 . 1_455 N BA1 ZR2 O4 125.26440(10) 1_454 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_454 . 2_545 N BA1 ZR2 O4 54.73560(10) 1_454 . 2_555 N BA1 ZR2 O4 54.73560(10) 1_454 . 3_554 N BA1 ZR2 O4 125.26440(10) 1_454 . 3_555 N BA1 ZR2 BA1 180.0 1_455 . 1_544 N BA1 ZR2 BA1 109.47120(30) 1_455 . 1_545 N BA1 ZR2 BA1 109.47120(10) 1_455 . 1_554 N BA1 ZR2 BA1 70.52880(10) 1_455 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_455 . 1_455 N BA1 ZR2 O4 125.26440(10) 1_455 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_455 . 2_545 N BA1 ZR2 O4 54.73560(10) 1_455 . 2_555 N BA1 ZR2 O4 125.26440(10) 1_455 . 3_554 N BA1 ZR2 O4 54.73560(10) 1_455 . 3_555 N BA1 ZR2 BA1 70.52880(30) 1_544 . 1_545 N BA1 ZR2 BA1 70.52880(10) 1_544 . 1_554 N BA1 ZR2 BA1 109.47120(10) 1_544 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_544 . 1_455 N BA1 ZR2 O4 54.73560(10) 1_544 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_544 . 2_545 N BA1 ZR2 O4 125.26440(10) 1_544 . 2_555 N BA1 ZR2 O4 54.73560(10) 1_544 . 3_554 N BA1 ZR2 O4 125.26440(10) 1_544 . 3_555 N BA1 ZR2 BA1 109.47120(10) 1_545 . 1_554 N BA1 ZR2 BA1 70.52880(10) 1_545 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_545 . 1_455 N BA1 ZR2 O4 54.73560(10) 1_545 . 1_555 N BA1 ZR2 O4 54.73560(10) 1_545 . 2_545 N BA1 ZR2 O4 125.26440(10) 1_545 . 2_555 N BA1 ZR2 O4 125.26440(10) 1_545 . 3_554 N BA1 ZR2 O4 54.73560(10) 1_545 . 3_555 N BA1 ZR2 BA1 70.52880(30) 1_554 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_554 . 1_455 N BA1 ZR2 O4 54.73560(10) 1_554 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_554 . 2_545 N BA1 ZR2 O4 54.73560(10) 1_554 . 2_555 N BA1 ZR2 O4 54.73560(10) 1_554 . 3_554 N BA1 ZR2 O4 125.26440(10) 1_554 . 3_555 N BA1 ZR2 O4 125.26440(10) 1_555 . 1_455 N BA1 ZR2 O4 54.73560(10) 1_555 . 1_555 N BA1 ZR2 O4 125.26440(10) 1_555 . 2_545 N BA1 ZR2 O4 54.73560(10) 1_555 . 2_555 N BA1 ZR2 O4 125.26440(10) 1_555 . 3_554 N BA1 ZR2 O4 54.73560(10) 1_555 . 3_555 N O4 ZR2 O4 180.0 1_455 . 1_555 N O4 ZR2 O4 90.0 1_455 . 2_545 N O4 ZR2 O4 90.0 1_455 . 2_555 N O4 ZR2 O4 90.0 1_455 . 3_554 N O4 ZR2 O4 90.0 1_455 . 3_555 N O4 ZR2 O4 90.0 1_555 . 2_545 N O4 ZR2 O4 90.0 1_555 . 2_555 N O4 ZR2 O4 90.0 1_555 . 3_554 N O4 ZR2 O4 90.0 1_555 . 3_555 N O4 ZR2 O4 180.0 2_545 . 2_555 N O4 ZR2 O4 90.0 2_545 . 3_554 N O4 ZR2 O4 90.0 2_545 . 3_555 N O4 ZR2 O4 90.0 2_555 . 3_554 N O4 ZR2 O4 90.0 2_555 . 3_555 N O4 ZR2 O4 180.0 3_554 . 3_555 N BA1 Y3 BA1 70.52880(30) 1_444 . 1_445 N BA1 Y3 BA1 70.52880(10) 1_444 . 1_454 N BA1 Y3 BA1 109.47120(10) 1_444 . 1_455 N BA1 Y3 BA1 70.52880(10) 1_444 . 1_544 N BA1 Y3 BA1 109.47120(10) 1_444 . 1_545 N BA1 Y3 BA1 109.47120(30) 1_444 . 1_554 N BA1 Y3 BA1 179.9802 1_444 . 1_555 N BA1 Y3 O4 54.73560(10) 1_444 . 1_455 N BA1 Y3 O4 125.26440(10) 1_444 . 1_555 N BA1 Y3 O4 54.73560(10) 1_444 . 2_545 N BA1 Y3 O4 125.26440(10) 1_444 . 2_555 N BA1 Y3 O4 54.73560(10) 1_444 . 3_554 N BA1 Y3 O4 125.26440(10) 1_444 . 3_555 N BA1 Y3 BA1 109.47120(10) 1_445 . 1_454 N BA1 Y3 BA1 70.52880(10) 1_445 . 1_455 N BA1 Y3 BA1 109.47120(10) 1_445 . 1_544 N BA1 Y3 BA1 70.52880(10) 1_445 . 1_545 N BA1 Y3 BA1 180.0 1_445 . 1_554 N BA1 Y3 BA1 109.47120(30) 1_445 . 1_555 N BA1 Y3 O4 54.73560(10) 1_445 . 1_455 N BA1 Y3 O4 125.26440(10) 1_445 . 1_555 N BA1 Y3 O4 54.73560(10) 1_445 . 2_545 N BA1 Y3 O4 125.26440(10) 1_445 . 2_555 N BA1 Y3 O4 125.26440(10) 1_445 . 3_554 N BA1 Y3 O4 54.73560(10) 1_445 . 3_555 N BA1 Y3 BA1 70.52880(30) 1_454 . 1_455 N BA1 Y3 BA1 109.47120(30) 1_454 . 1_544 N BA1 Y3 BA1 180.0 1_454 . 1_545 N BA1 Y3 BA1 70.52880(10) 1_454 . 1_554 N BA1 Y3 BA1 109.47120(10) 1_454 . 1_555 N BA1 Y3 O4 54.73560(10) 1_454 . 1_455 N BA1 Y3 O4 125.26440(10) 1_454 . 1_555 N BA1 Y3 O4 125.26440(10) 1_454 . 2_545 N BA1 Y3 O4 54.73560(10) 1_454 . 2_555 N BA1 Y3 O4 54.73560(10) 1_454 . 3_554 N BA1 Y3 O4 125.26440(10) 1_454 . 3_555 N BA1 Y3 BA1 180.0 1_455 . 1_544 N BA1 Y3 BA1 109.47120(30) 1_455 . 1_545 N BA1 Y3 BA1 109.47120(10) 1_455 . 1_554 N BA1 Y3 BA1 70.52880(10) 1_455 . 1_555 N BA1 Y3 O4 54.73560(10) 1_455 . 1_455 N BA1 Y3 O4 125.26440(10) 1_455 . 1_555 N BA1 Y3 O4 125.26440(10) 1_455 . 2_545 N BA1 Y3 O4 54.73560(10) 1_455 . 2_555 N BA1 Y3 O4 125.26440(10) 1_455 . 3_554 N BA1 Y3 O4 54.73560(10) 1_455 . 3_555 N BA1 Y3 BA1 70.52880(30) 1_544 . 1_545 N BA1 Y3 BA1 70.52880(10) 1_544 . 1_554 N BA1 Y3 BA1 109.47120(10) 1_544 . 1_555 N BA1 Y3 O4 125.26440(10) 1_544 . 1_455 N BA1 Y3 O4 54.73560(10) 1_544 . 1_555 N BA1 Y3 O4 54.73560(10) 1_544 . 2_545 N BA1 Y3 O4 125.26440(10) 1_544 . 2_555 N BA1 Y3 O4 54.73560(10) 1_544 . 3_554 N BA1 Y3 O4 125.26440(10) 1_544 . 3_555 N BA1 Y3 BA1 109.47120(10) 1_545 . 1_554 N BA1 Y3 BA1 70.52880(10) 1_545 . 1_555 N BA1 Y3 O4 125.26440(10) 1_545 . 1_455 N BA1 Y3 O4 54.73560(10) 1_545 . 1_555 N BA1 Y3 O4 54.73560(10) 1_545 . 2_545 N BA1 Y3 O4 125.26440(10) 1_545 . 2_555 N BA1 Y3 O4 125.26440(10) 1_545 . 3_554 N BA1 Y3 O4 54.73560(10) 1_545 . 3_555 N BA1 Y3 BA1 70.52880(30) 1_554 . 1_555 N BA1 Y3 O4 125.26440(10) 1_554 . 1_455 N BA1 Y3 O4 54.73560(10) 1_554 . 1_555 N BA1 Y3 O4 125.26440(10) 1_554 . 2_545 N BA1 Y3 O4 54.73560(10) 1_554 . 2_555 N BA1 Y3 O4 54.73560(10) 1_554 . 3_554 N BA1 Y3 O4 125.26440(10) 1_554 . 3_555 N BA1 Y3 O4 125.26440(10) 1_555 . 1_455 N BA1 Y3 O4 54.73560(10) 1_555 . 1_555 N BA1 Y3 O4 125.26440(10) 1_555 . 2_545 N BA1 Y3 O4 54.73560(10) 1_555 . 2_555 N BA1 Y3 O4 125.26440(10) 1_555 . 3_554 N BA1 Y3 O4 54.73560(10) 1_555 . 3_555 N O4 Y3 O4 180.0 1_455 . 1_555 N O4 Y3 O4 90.0 1_455 . 2_545 N O4 Y3 O4 90.0 1_455 . 2_555 N O4 Y3 O4 90.0 1_455 . 3_554 N O4 Y3 O4 90.0 1_455 . 3_555 N O4 Y3 O4 90.0 1_555 . 2_545 N O4 Y3 O4 90.0 1_555 . 2_555 N O4 Y3 O4 90.0 1_555 . 3_554 N O4 Y3 O4 90.0 1_555 . 3_555 N O4 Y3 O4 180.0 2_545 . 2_555 N O4 Y3 O4 90.0 2_545 . 3_554 N O4 Y3 O4 90.0 2_545 . 3_555 N O4 Y3 O4 90.0 2_555 . 3_554 N O4 Y3 O4 90.0 2_555 . 3_555 N O4 Y3 O4 180.0 3_554 . 3_555 N BA1 O4 BA1 90.00000(30) 1_544 . 1_545 N BA1 O4 BA1 90.00000(30) 1_544 . 1_554 N BA1 O4 BA1 179.9802 1_544 . 1_555 N BA1 O4 ZR2 90.0 1_544 . 1_555 N BA1 O4 ZR2 90.0 1_544 . 1_655 N BA1 O4 Y3 90.0 1_544 . 1_555 N BA1 O4 Y3 90.0 1_544 . 1_655 N BA1 O4 BA1 179.9802 1_545 . 1_554 N BA1 O4 BA1 90.00000(30) 1_545 . 1_555 N BA1 O4 ZR2 90.0 1_545 . 1_555 N BA1 O4 ZR2 90.0 1_545 . 1_655 N BA1 O4 Y3 90.0 1_545 . 1_555 N BA1 O4 Y3 90.0 1_545 . 1_655 N BA1 O4 BA1 90.00000(30) 1_554 . 1_555 N BA1 O4 ZR2 90.0 1_554 . 1_555 N BA1 O4 ZR2 90.0 1_554 . 1_655 N BA1 O4 Y3 90.0 1_554 . 1_555 N BA1 O4 Y3 90.0 1_554 . 1_655 N BA1 O4 ZR2 90.0 1_555 . 1_555 N BA1 O4 ZR2 90.0 1_555 . 1_655 N BA1 O4 Y3 90.0 1_555 . 1_555 N BA1 O4 Y3 90.0 1_555 . 1_655 N ZR2 O4 ZR2 180.0 1_555 . 1_655 N ZR2 O4 Y3 0.0 1_555 . 1_555 N ZR2 O4 Y3 180.0 1_555 . 1_655 N ZR2 O4 Y3 180.0 1_655 . 1_555 N ZR2 O4 Y3 0.0 1_655 . 1_655 N Y3 O4 Y3 180.0 1_555 . 1_655 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#