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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section B. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section B, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 01/04/2010' _journal_date_recd_electronic 2011-04-01 _journal_date_accepted 2011-12-20 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2012 _journal_volume 68 _journal_issue 2 _journal_page_first 101 _journal_page_last 106 _journal_paper_category FA _journal_paper_doi https://doi.org/10.1107/S0108768111054863 _journal_coeditor_code CK5044 _publ_contact_author_name 'Graetsch, Heribert A.' _publ_contact_author_address ;Institut fur Geologie, Mineralogie & Geophysik Ruhr-Universitat Bochum D-44780 Bochum Germany ; _publ_contact_author_email heribert.graetsch@rub.de _publ_contact_author_fax ? _publ_contact_author_phone '0049 234 3223516' loop_ _publ_author_name _publ_author_address 'Graetsch, Heribert A.' ;Institut fur Geologie, Mineralogie & Geophysik Ruht-Universitat Bochum D-44780 Bochum Germany ; 'Pandey, Chandra Shekar' ;Institut fur Geologie, Mineralogie & Geophysik Ruhr-Universitat Bochum D-44780 Bochum Germany ; 'Schreuer, Jurgen' ;Institut fur Geologie, Mineralogie & Geophysik Ruhr-Universitat Bochum D-44780 Bochum Germany ; 'Burianek, Manfred' ;Institut fur Kristallographie Universitat zu Koln D-50939 Koln Greinstr. 6 Germany ; 'Muhlberg, Manfred' ;Institut fur Kristallographie Universitat zu Koln D-50939 Koln Greinstr. 6 Germany ; _publ_section_title ;Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28) ; data_cbn _chemical_formula_sum 'Ba0.720 Ca0.279 Nb2 O6' _chemical_formula_weight 391.9 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'X4bm(\a\a0,-\a\a0)' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1,x3,-x5,x4 3 -x1+1/2,x2+1/2,x3,x5,x4 4 -x1,-x2,x3,-x4,-x5 5 -x2+1/2,-x1+1/2,x3,-x4,x5 6 x2,-x1,x3,x5,-x4 7 x1+1/2,-x2+1/2,x3,-x5,-x4 8 x2+1/2,x1+1/2,x3,x4,-x5 9 x1,x2,x3+1/2,x4+1/2,x5+1/2 10 -x2,x1,x3+1/2,-x5+1/2,x4+1/2 11 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 12 -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2 13 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2 14 x2,-x1,x3+1/2,x5+1/2,-x4+1/2 15 x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2 16 x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2 _cell_length_a 12.4529(4) _cell_length_b 12.4529(4) _cell_length_c 7.9242(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1228.84(11) _cell_formula_units_Z 10 _cell_measurement_reflns_used 34896 _cell_measurement_theta_min 2.86 _cell_measurement_theta_max 26.44 _cell_measurement_temperature 295 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.2942(9) 0.2942(9) 0.00000 2 -0.2942(9) 0.2942(9) 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description 'elliptical' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.1847 _exptl_crystal_size_mid 0.1755 _exptl_crystal_size_min 0.1157 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 5.2937 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1720 _exptl_absorpt_coefficient_mu 10.578 _exptl_absorpt_correction_type 'analytical' _exptl_absorpt_process_details ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.255 _exptl_absorpt_correction_T_max 0.426 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w and \p scans' _diffrn_detector_area_resol_mean 8.2495 _diffrn_reflns_number 34896 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_av_unetI/netI 0.0108 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 26.44 _diffrn_reflns_theta_full 26.44 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_limit_index_m_2_min -1 _reflns_number_total 3291 _reflns_number_gt 2925 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0414 _refine_ls_goodness_of_fit_ref 1.65 _refine_ls_number_reflns 3291 _refine_ls_number_parameters 191 _refine_ls_number_restraints 2 _refine_ls_number_constraints 7 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0289 _refine_ls_shift/su_mean 0.0020 _refine_diff_density_max 0.00 _refine_diff_density_min -1.00 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 63E1(3) _refine_ls_abs_structure_details ; 1596 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.49(2) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 671 668 0.0190 Sat1 '1st-order satellites' 2620 2257 0.0556 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.226 0.306 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ba -0.324 2.282 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) ; _computing_cell_refinement ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) ; _computing_data_reduction ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) ; _computing_structure_solution 'Jana2006' _computing_structure_refinement 'Jana2006' _computing_molecular_graphics 'Diamond 3.0' _computing_publication_material 'Jana2006' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba2 0.171994(15) 0.671994(15) 0.24577 0.01629(9) Uani d . 0.8781 8 . . Ca Ca2 0.171994(15) 0.671994(15) 0.24577 0.01629(9) Uani d . 0.060(3) 8 . . Ca Ca1 0 0 0.2541(5) 0.0113(5) Uani d . 0.579(7) 4 . . Ba Ba1 0 0 0.2541(5) 0.0113(5) Uani d . 0.0359 4 . . Nb Nb1 0 0.5 0.00597(15) 0.00596(12) Uani d . 1 4 . . Nb Nb2 0.073295(19) 0.209981(18) 0.00107(10) 0.00681(10) Uani d . 1 16 . . O O1 0.21533(17) 0.28467(17) -0.0166(7) 0.0101(7) Uani d . 1 8 . . O O2 0.1387(2) 0.06880(18) -0.0257(5) 0.0215(7) Uani d . 1 16 . . O O3 -0.00611(17) 0.34347(16) -0.0211(5) 0.0132(6) Uani d . 1 16 . . O O4 0 0.5 0.2336(9) 0.0184(10) Uani d . 1 4 . . O O5 0.07369(16) 0.20290(17) 0.2304(4) 0.0188(7) Uani d . 1 16 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ba2 0.01845(15) 0.01845(15) 0.01198(19) -0.00992(10) 0.00065(18) 0.00065(18) Ba Ca2 0.01845(15) 0.01845(15) 0.01198(19) -0.00992(10) 0.00065(18) 0.00065(18) Ca Ca1 0.0101(7) 0.0101(7) 0.0139(10) 0 0 0 Ca Ba1 0.0101(7) 0.0101(7) 0.0139(10) 0 0 0 Ba Nb1 0.00588(17) 0.00588(17) 0.0061(3) -0.00086(16) 0 0 Nb Nb2 0.00640(16) 0.00638(16) 0.00764(19) 0.00108(8) -0.0005(2) -0.0004(2) Nb O1 0.0094(8) 0.0094(8) 0.0115(16) -0.0014(10) 0.0017(12) -0.0017(12) O O2 0.0233(12) 0.0153(11) 0.0258(14) 0.0095(9) -0.0011(13) -0.0027(12) O O3 0.0117(10) 0.0098(10) 0.0180(11) 0.0027(7) -0.0035(12) -0.0014(11) O O4 0.0228(12) 0.0228(12) 0.010(2) -0.0025(15) 0 0 O O5 0.0226(11) 0.0233(11) 0.0106(14) -0.0017(8) 0.0013(13) 0.0023(13) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.29420 0.29420 0.00000 2 -0.29420 0.29420 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ca2x1 Ca2 x 1 Ca2y1 Ca2 y 1 Ca2z1 Ca2 z 1 Ca2x2 Ca2 x 2 Ca2y2 Ca2 y 2 Ca2z2 Ca2 z 2 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Ca1x2 Ca1 x 2 Ca1y2 Ca1 y 2 Ca1z2 Ca1 z 2 Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Nb1x1 Nb1 x 1 Nb1y1 Nb1 y 1 Nb1z1 Nb1 z 1 Nb1x2 Nb1 x 2 Nb1y2 Nb1 y 2 Nb1z2 Nb1 z 2 Nb2x1 Nb2 x 1 Nb2y1 Nb2 y 1 Nb2z1 Nb2 z 1 Nb2x2 Nb2 x 2 Nb2y2 Nb2 y 2 Nb2z2 Nb2 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O5x2 O5 x 2 O5y2 O5 y 2 O5z2 O5 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba2x1 0.000050(13) 0.000648(13) Ba2y1 0.000050(13) 0.000648(13) Ba2z1 0.00043(5) -0.00014(5) Ba2x2 -0.001741(14) -0.005766(17) Ba2y2 -0.001741(14) 0.005766(17) Ba2z2 -0.00004(6) 0 Ca2x1 0.000050(13) 0.000648(13) Ca2y1 0.000050(13) 0.000648(13) Ca2z1 0.00043(5) -0.00014(5) Ca2x2 -0.001741(14) -0.005766(17) Ca2y2 -0.001741(14) 0.005766(17) Ca2z2 -0.00004(6) 0 Ca1x1 0 -0.00031(8) Ca1y1 0 0.00081(8) Ca1z1 0.0004(2) 0 Ca1x2 0 -0.00081(8) Ca1y2 0 -0.00031(8) Ca1z2 0.0004(2) 0 Ba1x1 0 -0.00031(8) Ba1y1 0 0.00081(8) Ba1z1 0.0004(2) 0 Ba1x2 0 -0.00081(8) Ba1y2 0 -0.00031(8) Ba1z2 0.0004(2) 0 Nb1x1 0 -0.00012(4) Nb1y1 0 -0.00012(4) Nb1z1 0.00003(6) 0 Nb1x2 0 -0.00029(4) Nb1y2 0 0.00029(4) Nb1z2 -0.00071(6) 0 Nb2x1 -0.00130(3) -0.00061(3) Nb2y1 0.00020(3) 0.00076(3) Nb2z1 -0.00024(3) 0.00035(3) Nb2x2 0.00118(3) 0.00087(3) Nb2y2 -0.00075(3) -0.00081(3) Nb2z2 0.00065(3) 0.00047(3) O1x1 0.0006(2) -0.0005(2) O1y1 -0.0006(2) -0.0005(2) O1z1 0.0143(3) 0 O1x2 -0.0015(2) -0.0004(2) O1y2 0.0015(2) 0.0004(2) O1z2 -0.0088(3) -0.0055(3) O2x1 -0.0031(3) -0.0025(3) O2y1 -0.0014(3) -0.0014(3) O2z1 0.0143(3) 0.0154(3) O2x2 0.0048(3) 0.0000(3) O2y2 0.0018(3) -0.0002(2) O2z2 -0.0247(3) -0.0143(3) O3x1 0.0003(2) 0.0011(2) O3y1 0.0004(2) 0.0013(2) O3z1 -0.0053(2) -0.0139(3) O3x2 -0.0002(2) -0.0011(2) O3y2 -0.0002(2) -0.0010(2) O3z2 0.0057(2) 0.0217(3) O4x1 0 -0.0079(2) O4y1 0 -0.0079(2) O4z1 -0.0005(9) 0 O4x2 0 -0.0145(3) O4y2 0 0.0145(3) O4z2 0.0011(8) 0 O5x1 -0.0163(2) -0.00303(18) O5y1 0.00091(17) 0.00972(18) O5z1 -0.0010(4) -0.0005(4) O5x2 0.0132(2) 0.01305(19) O5y2 -0.00638(17) -0.00919(17) O5z2 0.0007(4) 0.0007(4) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ba2o1 Ba2 1 Ba2o2 Ba2 2 Ca2o1 Ca2 1 Ca2o2 Ca2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ba2o1 0.0020(10) 0.0013(10) Ba2o2 -0.0090(10) 0 Ca2o1 0.0020(10) 0.0013(10) Ca2o2 -0.0090(10) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Ba2U111 Ba2 U11 1 Ba2U221 Ba2 U22 1 Ba2U331 Ba2 U33 1 Ba2U121 Ba2 U12 1 Ba2U131 Ba2 U13 1 Ba2U231 Ba2 U23 1 Ba2U112 Ba2 U11 2 Ba2U222 Ba2 U22 2 Ba2U332 Ba2 U33 2 Ba2U122 Ba2 U12 2 Ba2U132 Ba2 U13 2 Ba2U232 Ba2 U23 2 Ca2U111 Ca2 U11 1 Ca2U221 Ca2 U22 1 Ca2U331 Ca2 U33 1 Ca2U121 Ca2 U12 1 Ca2U131 Ca2 U13 1 Ca2U231 Ca2 U23 1 Ca2U112 Ca2 U11 2 Ca2U222 Ca2 U22 2 Ca2U332 Ca2 U33 2 Ca2U122 Ca2 U12 2 Ca2U132 Ca2 U13 2 Ca2U232 Ca2 U23 2 Ca1U111 Ca1 U11 1 Ca1U221 Ca1 U22 1 Ca1U331 Ca1 U33 1 Ca1U121 Ca1 U12 1 Ca1U131 Ca1 U13 1 Ca1U231 Ca1 U23 1 Ca1U112 Ca1 U11 2 Ca1U222 Ca1 U22 2 Ca1U332 Ca1 U33 2 Ca1U122 Ca1 U12 2 Ca1U132 Ca1 U13 2 Ca1U232 Ca1 U23 2 Ba1U111 Ba1 U11 1 Ba1U221 Ba1 U22 1 Ba1U331 Ba1 U33 1 Ba1U121 Ba1 U12 1 Ba1U131 Ba1 U13 1 Ba1U231 Ba1 U23 1 Ba1U112 Ba1 U11 2 Ba1U222 Ba1 U22 2 Ba1U332 Ba1 U33 2 Ba1U122 Ba1 U12 2 Ba1U132 Ba1 U13 2 Ba1U232 Ba1 U23 2 Nb1U111 Nb1 U11 1 Nb1U221 Nb1 U22 1 Nb1U331 Nb1 U33 1 Nb1U121 Nb1 U12 1 Nb1U131 Nb1 U13 1 Nb1U231 Nb1 U23 1 Nb1U112 Nb1 U11 2 Nb1U222 Nb1 U22 2 Nb1U332 Nb1 U33 2 Nb1U122 Nb1 U12 2 Nb1U132 Nb1 U13 2 Nb1U232 Nb1 U23 2 Nb2U111 Nb2 U11 1 Nb2U221 Nb2 U22 1 Nb2U331 Nb2 U33 1 Nb2U121 Nb2 U12 1 Nb2U131 Nb2 U13 1 Nb2U231 Nb2 U23 1 Nb2U112 Nb2 U11 2 Nb2U222 Nb2 U22 2 Nb2U332 Nb2 U33 2 Nb2U122 Nb2 U12 2 Nb2U132 Nb2 U13 2 Nb2U232 Nb2 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ba2U111 -0.00152(11) -0.00175(11) Ba2U221 -0.00152(11) -0.00175(11) Ba2U331 0.00091(14) -0.00040(15) Ba2U121 0.00078(11) 0.00184(10) Ba2U131 -0.00010(12) -0.00044(12) Ba2U231 -0.00010(12) -0.00044(12) Ba2U112 0.00564(11) 0.00434(11) Ba2U222 0.00564(11) -0.00434(11) Ba2U332 -0.00066(14) 0 Ba2U122 -0.00545(11) 0 Ba2U132 0.00041(12) 0.0008(2) Ba2U232 0.00041(12) -0.0008(2) Ca2U111 -0.00152(11) -0.00175(11) Ca2U221 -0.00152(11) -0.00175(11) Ca2U331 0.00091(14) -0.00040(15) Ca2U121 0.00078(11) 0.00184(10) Ca2U131 -0.00010(12) -0.00044(12) Ca2U231 -0.00010(12) -0.00044(12) Ca2U112 0.00564(11) 0.00434(11) Ca2U222 0.00564(11) -0.00434(11) Ca2U332 -0.00066(14) 0 Ca2U122 -0.00545(11) 0 Ca2U132 0.00041(12) 0.0008(2) Ca2U232 0.00041(12) -0.0008(2) Ca1U111 -0.0009(5) 0 Ca1U221 0.0023(5) 0 Ca1U331 0.0016(6) 0 Ca1U121 -0.0009(4) 0 Ca1U131 0 -0.0006(6) Ca1U231 0 -0.0002(6) Ca1U112 0.0023(5) 0 Ca1U222 -0.0009(5) 0 Ca1U332 0.0016(6) 0 Ca1U122 0.0009(4) 0 Ca1U132 0 0.0002(6) Ca1U232 0 -0.0006(6) Ba1U111 -0.0009(5) 0 Ba1U221 0.0023(5) 0 Ba1U331 0.0016(6) 0 Ba1U121 -0.0009(4) 0 Ba1U131 0 -0.0006(6) Ba1U231 0 -0.0002(6) Ba1U112 0.0023(5) 0 Ba1U222 -0.0009(5) 0 Ba1U332 0.0016(6) 0 Ba1U122 0.0009(4) 0 Ba1U132 0 0.0002(6) Ba1U232 0 -0.0006(6) Nb1U111 0.0002(2) 0 Nb1U221 0.0002(2) 0 Nb1U331 -0.0001(3) 0 Nb1U121 0.0004(3) 0 Nb1U131 0 0.00004(12) Nb1U231 0 0.00004(12) Nb1U112 -0.0003(2) 0 Nb1U222 -0.0003(2) 0 Nb1U332 0.0001(3) 0 Nb1U122 0.0006(3) 0 Nb1U132 0 -0.00004(12) Nb1U232 0 0.00004(12) Nb2U111 0.0007(2) 0.0003(2) Nb2U221 0.0002(2) -0.00036(19) Nb2U331 0.00003(17) -0.00013(16) Nb2U121 0.00015(17) 0.00029(16) Nb2U131 0.00054(10) 0.00006(8) Nb2U231 0.00013(8) -0.00011(8) Nb2U112 0.00036(18) -0.00015(19) Nb2U222 0.00023(19) 0.00007(19) Nb2U332 -0.00004(16) -0.00010(17) Nb2U122 -0.00066(14) 0.00001(14) Nb2U132 -0.00045(9) -0.00021(9) Nb2U232 0.00010(9) -0.00003(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 Ba2 O1 ? 2.919(6) 2.832(6) 2.861(6) . 3_55555 Ba2 O1 ? 2.772(6) 2.705(6) 2.729(6) . 11_55555 Ba2 O2 ? 3.511(7) 3.375(7) 3.469(7) . 3_55555 Ba2 O2 ? 3.340(7) 3.151(7) 3.234(7) . 11_55555 Ba2 O2 ? 3.511(7) 3.372(7) 3.459(7) . 6_56555 Ba2 O2 ? 3.306(7) 3.182(7) 3.262(7) . 14_56555 Ba2 O3 ? 3.102(6) 2.837(6) 2.966(6) . 4_56555 Ba2 O3 ? 2.868(6) 2.709(6) 2.782(6) . 12_56555 Ba2 O3 ? 3.117(6) 2.821(6) 2.917(6) . 5_55555 Ba2 O3 ? 2.886(6) 2.688(6) 2.751(6) . 13_55555 Ba2 O4 ? 3.174(4) 2.892(4) 3.068(4) . . Ba2 O5 ? 3.536(5) 2.850(5) 3.257(5) . 3_55555 Ba2 O5 ? 3.770(5) 3.106(5) 3.357(5) . 4_56555 Ba2 O5 ? 3.779(5) 3.098(5) 3.551(5) . 5_55555 Ba2 O5 ? 3.309(5) 3.079(5) 3.155(5) . 6_56555 Ca1 O2 ? 3.266(8) 2.617(7) 2.951(7) . . Ca1 O2 ? 2.755(7) 2.486(7) 2.612(7) . 9_55555 Ca1 O2 ? 3.266(8) 2.617(7) 2.951(7) . 2_55555 Ca1 O2 ? 2.755(7) 2.486(7) 2.612(7) . 10_55555 Ca1 O2 ? 3.266(8) 2.617(7) 2.951(7) . 4_55555 Ca1 O2 ? 2.755(7) 2.486(7) 2.612(7) . 12_55555 Ca1 O2 ? 3.266(8) 2.617(7) 2.951(7) . 6_55555 Ca1 O2 ? 2.755(7) 2.486(7) 2.612(7) . 14_55555 Ca1 O5 ? 2.758(5) 2.663(5) 2.699(5) . . Ca1 O5 ? 2.758(5) 2.663(5) 2.699(5) . 2_55555 Ca1 O5 ? 2.758(5) 2.663(5) 2.699(5) . 4_55555 Ca1 O5 ? 2.758(5) 2.663(5) 2.699(5) . 6_55555 Nb1 O3 ? 1.978(6) 1.956(6) 1.967(6) . . Nb1 O3 ? 1.979(6) 1.956(6) 1.971(6) . 4_56555 Nb1 O3 ? 1.978(6) 1.955(6) 1.971(6) . 5_55555 Nb1 O3 ? 1.979(6) 1.957(6) 1.970(6) . 8_45555 Nb1 O4 ? 1.829(9) 1.807(9) 1.820(9) . . Nb1 O4 ? 2.176(9) 2.167(9) 2.171(9) . 9_55455 Nb2 O1 ? 2.024(6) 1.994(6) 2.003(6) . . Nb2 O2 ? 1.989(7) 1.945(7) 1.965(7) . . Nb2 O2 ? 2.024(7) 1.986(7) 2.002(7) . 2_55555 Nb2 O3 ? 1.961(6) 1.939(6) 1.950(6) . . Nb2 O5 ? 1.879(8) 1.813(8) 1.836(8) . . Nb2 O5 ? 2.210(8) 2.145(8) 2.170(8) . 9_55455 O1 O2 ? 2.915(9) 2.809(9) 2.857(9) . . O1 O2 ? 2.910(9) 2.827(9) 2.849(9) . 5_55555 O1 O3 ? 2.894(9) 2.832(9) 2.858(9) . . O1 O3 ? 2.895(9) 2.825(9) 2.861(9) . 5_55555 O1 O5 ? 2.938(9) 2.792(9) 2.844(9) . . O1 O5 ? 2.978(9) 2.797(9) 2.862(9) . 9_55455 O1 O5 ? 2.881(9) 2.795(9) 2.831(9) . 5_55555 O1 O5 ? 2.911(9) 2.829(9) 2.882(9) . 13_55455 O2 O2 ? 4.628(9) 3.310(9) 3.946(9) . 9_55455 O2 O2 ? 4.628(9) 3.310(9) 3.984(9) . 9_55555 O2 O2 ? 2.819(10) 2.713(10) 2.769(10) . 2_55555 O2 O2 ? 2.819(10) 2.713(10) 2.769(10) . 6_55555 O2 O3 ? 2.729(9) 2.610(9) 2.666(9) . 6_55555 O2 O5 ? 2.832(9) 2.749(9) 2.771(9) . . O2 O5 ? 2.751(9) 2.676(9) 2.711(9) . 9_55455 O2 O5 ? 2.877(9) 2.805(9) 2.832(9) . 6_55555 O2 O5 ? 2.852(9) 2.726(9) 2.768(9) . 14_55455 O3 O3 ? 4.439(8) 3.486(8) 3.990(8) . 9_55455 O3 O3 ? 4.439(8) 3.486(8) 3.935(8) . 9_55555 O3 O3 ? 2.899(9) 2.842(9) 2.880(9) . 5_55555 O3 O3 ? 2.668(9) 2.661(9) 2.663(9) . 8_45555 O3 O4 ? 2.830(9) 2.807(9) 2.824(9) . . O3 O4 ? 2.807(9) 2.740(9) 2.764(9) . 9_55455 O3 O5 ? 2.956(8) 2.793(9) 2.849(9) . . O3 O5 ? 2.932(8) 2.783(9) 2.837(9) . 9_55455 O4 O5 ? 4.321(6) 3.335(6) 3.873(6) . . O4 O5 ? 4.309(6) 3.318(6) 3.769(6) . 4_56555 O4 O5 ? 4.304(6) 3.325(6) 3.986(6) . 5_55555 O4 O5 ? 4.324(6) 3.327(6) 3.655(6) . 8_45555 O5 O5 ? 4.409(7) 3.195(7) 3.787(7) . 2_55555 O5 O5 ? 4.409(7) 3.195(7) 3.787(7) . 6_55555 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 O1 Ba2 O1 ? 92.95(18) 86.54(18) 89.15(18) 3_55555 . 11_55555 O1 Ba2 O2 ? 53.94(17) 51.62(16) 52.80(16) 3_55555 . 3_55555 O1 Ba2 O2 ? 109.11(17) 98.77(17) 103.15(17) 3_55555 . 11_55555 O1 Ba2 O2 ? 53.44(17) 52.23(16) 52.73(16) 3_55555 . 6_56555 O1 Ba2 O2 ? 107.07(17) 100.80(17) 105.01(17) 3_55555 . 14_56555 O1 Ba2 O3 ? 82.59(17) 81.09(17) 81.96(17) 3_55555 . 4_56555 O1 Ba2 O3 ? 154.83(18) 146.83(18) 152.24(18) 3_55555 . 12_56555 O1 Ba2 O3 ? 83.92(18) 79.56(17) 82.43(17) 3_55555 . 5_55555 O1 Ba2 O3 ? 155.56(17) 146.69(18) 149.74(18) 3_55555 . 13_55555 O1 Ba2 O4 ? 133.45(19) 130.34(18) 132.18(19) 3_55555 . . O1 Ba2 O5 ? 58.02(19) 52.42(17) 54.78(18) 3_55555 . 3_55555 O1 Ba2 O5 ? 104.31(17) 97.68(16) 101.24(17) 3_55555 . 4_56555 O1 Ba2 O5 ? 103.71(17) 98.05(16) 99.88(16) 3_55555 . 5_55555 O1 Ba2 O5 ? 57.11(18) 53.55(17) 55.87(18) 3_55555 . 6_56555 O1 Ba2 O2 ? 111.00(17) 100.27(17) 104.56(17) 11_55555 . 3_55555 O1 Ba2 O2 ? 57.40(18) 55.20(17) 56.21(17) 11_55555 . 11_55555 O1 Ba2 O2 ? 108.12(17) 103.01(17) 106.44(17) 11_55555 . 6_56555 O1 Ba2 O2 ? 57.21(17) 55.47(17) 56.23(17) 11_55555 . 14_56555 O1 Ba2 O3 ? 154.24(18) 148.48(18) 152.39(18) 11_55555 . 4_56555 O1 Ba2 O3 ? 89.73(18) 85.83(18) 87.97(18) 11_55555 . 12_56555 O1 Ba2 O3 ? 155.77(17) 147.64(18) 150.44(18) 11_55555 . 5_55555 O1 Ba2 O3 ? 91.41(18) 83.97(18) 88.89(18) 11_55555 . 13_55555 O1 Ba2 O4 ? 140.0(2) 136.71(19) 138.67(19) 11_55555 . . O1 Ba2 O5 ? 59.85(19) 54.25(17) 56.59(18) 11_55555 . 3_55555 O1 Ba2 O5 ? 108.28(18) 100.95(16) 104.84(17) 11_55555 . 4_56555 O1 Ba2 O5 ? 107.80(18) 101.27(16) 103.37(17) 11_55555 . 5_55555 O1 Ba2 O5 ? 58.49(18) 55.81(18) 57.55(18) 11_55555 . 6_56555 O2 Ba2 O2 ? 80.76(15) 64.32(16) 71.48(15) 3_55555 . 11_55555 O2 Ba2 O2 ? 99.08(15) 94.81(15) 96.58(15) 3_55555 . 6_56555 O2 Ba2 O2 ? 153.60(16) 151.81(16) 153.05(16) 3_55555 . 14_56555 O2 Ba2 O3 ? 90.70(15) 90.08(16) 90.58(16) 3_55555 . 4_56555 O2 Ba2 O3 ? 155.82(17) 151.40(16) 152.56(17) 3_55555 . 12_56555 O2 Ba2 O3 ? 49.77(16) 47.31(16) 48.61(16) 3_55555 . 5_55555 O2 Ba2 O3 ? 106.28(16) 95.03(16) 98.76(16) 3_55555 . 13_55555 O2 Ba2 O4 ? 104.56(17) 98.88(16) 102.32(17) 3_55555 . . O2 Ba2 O5 ? 51.15(18) 46.57(15) 48.19(16) 3_55555 . 3_55555 O2 Ba2 O5 ? 143.11(18) 135.28(16) 139.92(17) 3_55555 . 4_56555 O2 Ba2 O5 ? 51.24(17) 45.55(15) 47.42(15) 3_55555 . 5_55555 O2 Ba2 O5 ? 107.61(16) 103.14(16) 106.08(16) 3_55555 . 6_56555 O2 Ba2 O2 ? 155.01(16) 150.56(17) 152.68(16) 11_55555 . 6_56555 O2 Ba2 O2 ? 107.85(16) 103.03(16) 104.75(16) 11_55555 . 14_56555 O2 Ba2 O3 ? 155.02(17) 146.95(16) 150.62(17) 11_55555 . 4_56555 O2 Ba2 O3 ? 99.48(17) 97.00(17) 97.89(17) 11_55555 . 12_56555 O2 Ba2 O3 ? 104.41(16) 94.92(16) 98.11(16) 11_55555 . 5_55555 O2 Ba2 O3 ? 52.51(18) 51.42(17) 52.13(17) 11_55555 . 13_55555 O2 Ba2 O4 ? 107.21(18) 102.27(17) 105.19(17) 11_55555 . . O2 Ba2 O5 ? 51.16(18) 47.29(16) 48.83(17) 11_55555 . 3_55555 O2 Ba2 O5 ? 152.13(18) 143.96(16) 148.47(17) 11_55555 . 4_56555 O2 Ba2 O5 ? 51.36(17) 45.81(15) 47.60(16) 11_55555 . 5_55555 O2 Ba2 O5 ? 111.15(16) 107.20(16) 109.78(16) 11_55555 . 6_56555 O2 Ba2 O2 ? 79.45(15) 65.74(16) 74.94(15) 6_56555 . 14_56555 O2 Ba2 O3 ? 49.28(16) 47.74(16) 48.25(16) 6_56555 . 4_56555 O2 Ba2 O3 ? 106.04(16) 95.22(16) 102.28(16) 6_56555 . 12_56555 O2 Ba2 O3 ? 91.45(16) 89.78(16) 90.79(16) 6_56555 . 5_55555 O2 Ba2 O3 ? 156.93(17) 150.98(16) 154.09(17) 6_56555 . 13_55555 O2 Ba2 O4 ? 103.60(17) 99.77(17) 100.97(17) 6_56555 . . O2 Ba2 O5 ? 107.33(16) 103.42(15) 105.12(16) 6_56555 . 3_55555 O2 Ba2 O5 ? 51.10(17) 45.73(15) 48.97(16) 6_56555 . 4_56555 O2 Ba2 O5 ? 142.10(18) 136.16(16) 138.17(16) 6_56555 . 5_55555 O2 Ba2 O5 ? 49.70(17) 48.19(16) 49.15(17) 6_56555 . 6_56555 O2 Ba2 O3 ? 104.41(16) 95.05(16) 101.24(16) 14_56555 . 4_56555 O2 Ba2 O3 ? 52.38(18) 51.50(17) 51.82(17) 14_56555 . 12_56555 O2 Ba2 O3 ? 155.88(17) 146.70(16) 153.03(17) 14_56555 . 5_55555 O2 Ba2 O3 ? 99.95(17) 96.50(17) 98.80(17) 14_56555 . 13_55555 O2 Ba2 O4 ? 106.63(18) 102.75(17) 103.96(17) 14_56555 . . O2 Ba2 O5 ? 110.96(17) 107.41(15) 109.02(16) 14_56555 . 3_55555 O2 Ba2 O5 ? 51.36(17) 45.84(15) 49.21(16) 14_56555 . 4_56555 O2 Ba2 O5 ? 151.51(18) 144.36(16) 146.78(17) 14_56555 . 5_55555 O2 Ba2 O5 ? 49.96(17) 48.72(16) 49.50(17) 14_56555 . 6_56555 O3 Ba2 O3 ? 95.71(16) 78.10(17) 88.13(16) 4_56555 . 12_56555 O3 Ba2 O3 ? 54.85(17) 51.83(16) 53.84(17) 4_56555 . 5_55555 O3 Ba2 O3 ? 114.12(17) 109.73(17) 111.20(17) 4_56555 . 13_55555 O3 Ba2 O4 ? 57.00(18) 55.00(17) 55.66(17) 4_56555 . . O3 Ba2 O5 ? 136.25(19) 128.61(16) 131.83(18) 4_56555 . 3_55555 O3 Ba2 O5 ? 54.10(17) 49.41(16) 52.57(17) 4_56555 . 4_56555 O3 Ba2 O5 ? 106.38(17) 100.88(15) 103.56(16) 4_56555 . 5_55555 O3 Ba2 O5 ? 97.69(16) 96.13(17) 96.79(17) 4_56555 . 6_56555 O3 Ba2 O3 ? 115.42(17) 108.43(17) 111.75(17) 12_56555 . 5_55555 O3 Ba2 O3 ? 58.30(18) 56.06(17) 57.54(18) 12_56555 . 13_55555 O3 Ba2 O4 ? 58.00(18) 55.08(18) 56.12(18) 12_56555 . . O3 Ba2 O5 ? 145.6(2) 135.65(17) 139.97(18) 12_56555 . 3_55555 O3 Ba2 O5 ? 55.80(18) 49.50(16) 53.57(17) 12_56555 . 4_56555 O3 Ba2 O5 ? 109.81(17) 105.14(16) 107.28(16) 12_56555 . 5_55555 O3 Ba2 O5 ? 100.86(17) 100.28(17) 100.46(17) 12_56555 . 6_56555 O3 Ba2 O3 ? 94.77(16) 78.97(17) 84.38(17) 5_55555 . 13_55555 O3 Ba2 O4 ? 57.78(18) 54.25(17) 56.17(18) 5_55555 . . O3 Ba2 O5 ? 98.75(17) 95.04(16) 96.28(17) 5_55555 . 3_55555 O3 Ba2 O5 ? 106.84(17) 100.50(15) 104.56(16) 5_55555 . 4_56555 O3 Ba2 O5 ? 53.97(17) 49.47(16) 51.05(16) 5_55555 . 5_55555 O3 Ba2 O5 ? 135.88(18) 129.01(17) 133.49(18) 5_55555 . 6_56555 O3 Ba2 O4 ? 58.50(18) 54.70(18) 56.28(18) 13_55555 . . O3 Ba2 O5 ? 101.89(17) 99.17(17) 100.07(17) 13_55555 . 3_55555 O3 Ba2 O5 ? 110.35(17) 104.70(16) 108.34(17) 13_55555 . 4_56555 O3 Ba2 O5 ? 55.65(18) 49.49(16) 51.58(17) 13_55555 . 5_55555 O3 Ba2 O5 ? 145.10(19) 136.18(18) 142.03(18) 13_55555 . 6_56555 O4 Ba2 O5 ? 145.00(11) 138.47(12) 142.10(12) . . 3_55555 O4 Ba2 O5 ? 76.17(10) 67.06(12) 71.44(11) . . 4_56555 O4 Ba2 O5 ? 76.35(10) 66.89(12) 73.41(11) . . 5_55555 O4 Ba2 O5 ? 145.82(12) 137.65(12) 140.32(12) . . 6_56555 O5 Ba2 O5 ? 147.36(12) 144.91(12) 145.94(12) 3_55555 . 4_56555 O5 Ba2 O5 ? 73.79(13) 66.61(11) 68.79(12) 3_55555 . 5_55555 O5 Ba2 O5 ? 79.07(12) 73.07(12) 77.12(12) 3_55555 . 6_56555 O5 Ba2 O5 ? 146.99(12) 140.17(12) 144.72(12) 4_56555 . 5_55555 O5 Ba2 O5 ? 72.66(12) 66.94(13) 68.97(12) 4_56555 . 6_56555 O5 Ba2 O5 ? 146.67(13) 145.24(13) 145.79(12) 5_55555 . 6_56555 O2 Ca1 O2 ? 100.11(18) 80.8(2) 91.10(19) . . 9_55555 O2 Ca1 O2 ? 56.0(2) 55.0(2) 55.4(2) . . 2_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.3(2) . . 10_55555 O2 Ca1 O2 ? 87.7(3) 77.5(2) 82.1(2) . . 4_55555 O2 Ca1 O2 ? 177.6(2) 168.5(3) 173.2(2) . . 12_55555 O2 Ca1 O2 ? 56.0(2) 55.0(2) 55.4(2) . . 6_55555 O2 Ca1 O2 ? 122.9(2) 116.35(19) 120.2(2) . . 14_55555 O2 Ca1 O5 ? 61.7(2) 55.7(2) 58.4(2) . . . O2 Ca1 O5 ? 116.1(2) 110.1(2) 113.2(2) . . 2_55555 O2 Ca1 O5 ? 117.7(2) 111.6(2) 114.7(2) . . 4_55555 O2 Ca1 O5 ? 64.2(2) 56.3(2) 60.0(2) . . 6_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.2(2) 9_55555 . 2_55555 O2 Ca1 O2 ? 64.8(2) 62.7(2) 63.7(2) 9_55555 . 10_55555 O2 Ca1 O2 ? 177.6(2) 168.5(3) 173.2(2) 9_55555 . 4_55555 O2 Ca1 O2 ? 110.6(3) 82.3(2) 95.7(3) 9_55555 . 12_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.3(2) 9_55555 . 6_55555 O2 Ca1 O2 ? 64.8(2) 62.7(2) 63.7(2) 9_55555 . 14_55555 O2 Ca1 O5 ? 63.0(2) 60.4(2) 61.3(2) 9_55555 . . O2 Ca1 O5 ? 125.2(2) 120.2(2) 123.2(2) 9_55555 . 2_55555 O2 Ca1 O5 ? 126.2(2) 122.5(2) 125.1(2) 9_55555 . 4_55555 O2 Ca1 O5 ? 64.5(2) 61.6(2) 63.1(2) 9_55555 . 6_55555 O2 Ca1 O2 ? 100.11(18) 80.8(2) 91.10(19) 2_55555 . 10_55555 O2 Ca1 O2 ? 56.0(2) 55.0(2) 55.4(2) 2_55555 . 4_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.3(2) 2_55555 . 12_55555 O2 Ca1 O2 ? 87.7(3) 77.5(2) 82.1(2) 2_55555 . 6_55555 O2 Ca1 O2 ? 177.6(2) 168.5(3) 173.2(2) 2_55555 . 14_55555 O2 Ca1 O5 ? 64.2(2) 56.3(2) 60.0(2) 2_55555 . . O2 Ca1 O5 ? 61.7(2) 55.7(2) 58.4(2) 2_55555 . 2_55555 O2 Ca1 O5 ? 116.1(2) 110.1(2) 113.2(2) 2_55555 . 4_55555 O2 Ca1 O5 ? 117.7(2) 111.6(2) 114.7(2) 2_55555 . 6_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.2(2) 10_55555 . 4_55555 O2 Ca1 O2 ? 64.8(2) 62.7(2) 63.7(2) 10_55555 . 12_55555 O2 Ca1 O2 ? 177.6(2) 168.5(3) 173.2(2) 10_55555 . 6_55555 O2 Ca1 O2 ? 110.6(3) 82.3(2) 95.7(3) 10_55555 . 14_55555 O2 Ca1 O5 ? 64.5(2) 61.6(2) 63.1(2) 10_55555 . . O2 Ca1 O5 ? 63.0(2) 60.4(2) 61.3(2) 10_55555 . 2_55555 O2 Ca1 O5 ? 125.2(2) 120.2(2) 123.2(2) 10_55555 . 4_55555 O2 Ca1 O5 ? 126.2(2) 122.5(2) 125.1(2) 10_55555 . 6_55555 O2 Ca1 O2 ? 100.11(18) 80.8(2) 91.10(19) 4_55555 . 12_55555 O2 Ca1 O2 ? 56.0(2) 55.0(2) 55.4(2) 4_55555 . 6_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.3(2) 4_55555 . 14_55555 O2 Ca1 O5 ? 117.7(2) 111.6(2) 114.7(2) 4_55555 . . O2 Ca1 O5 ? 64.2(2) 56.3(2) 60.0(2) 4_55555 . 2_55555 O2 Ca1 O5 ? 61.7(2) 55.7(2) 58.4(2) 4_55555 . 4_55555 O2 Ca1 O5 ? 116.1(2) 110.1(2) 113.2(2) 4_55555 . 6_55555 O2 Ca1 O2 ? 122.9(2) 116.4(2) 120.2(2) 12_55555 . 6_55555 O2 Ca1 O2 ? 64.8(2) 62.7(2) 63.7(2) 12_55555 . 14_55555 O2 Ca1 O5 ? 126.2(2) 122.5(2) 125.1(2) 12_55555 . . O2 Ca1 O5 ? 64.5(2) 61.6(2) 63.1(2) 12_55555 . 2_55555 O2 Ca1 O5 ? 63.0(2) 60.4(2) 61.3(2) 12_55555 . 4_55555 O2 Ca1 O5 ? 125.2(2) 120.2(2) 123.2(2) 12_55555 . 6_55555 O2 Ca1 O2 ? 100.11(18) 80.8(2) 91.10(19) 6_55555 . 14_55555 O2 Ca1 O5 ? 116.1(2) 110.1(2) 113.2(2) 6_55555 . . O2 Ca1 O5 ? 117.7(2) 111.6(2) 114.7(2) 6_55555 . 2_55555 O2 Ca1 O5 ? 64.2(2) 56.3(2) 60.0(2) 6_55555 . 4_55555 O2 Ca1 O5 ? 61.7(2) 55.7(2) 58.4(2) 6_55555 . 6_55555 O2 Ca1 O5 ? 125.2(2) 120.2(2) 123.2(2) 14_55555 . . O2 Ca1 O5 ? 126.2(2) 122.5(2) 125.1(2) 14_55555 . 2_55555 O2 Ca1 O5 ? 64.5(2) 61.6(2) 63.1(2) 14_55555 . 4_55555 O2 Ca1 O5 ? 63.0(2) 60.4(2) 61.3(2) 14_55555 . 6_55555 O5 Ca1 O5 ? 107.78(15) 71.65(15) 89.71(15) . . 2_55555 O5 Ca1 O5 ? 172.7(3) 171.5(3) 171.9(3) . . 4_55555 O5 Ca1 O5 ? 107.78(15) 71.65(15) 89.71(15) . . 6_55555 O5 Ca1 O5 ? 107.78(15) 71.65(15) 89.71(15) 2_55555 . 4_55555 O5 Ca1 O5 ? 172.7(3) 171.5(3) 171.9(3) 2_55555 . 6_55555 O5 Ca1 O5 ? 107.78(15) 71.65(15) 89.71(15) 4_55555 . 6_55555 O3 Nb1 O3 ? 167.7(2) 167.1(2) 167.4(2) . . 4_56555 O3 Nb1 O3 ? 94.9(3) 92.1(3) 94.0(3) . . 5_55555 O3 Nb1 O3 ? 85.2(3) 85.0(3) 85.1(3) . . 8_45555 O3 Nb1 O4 ? 96.7(3) 95.7(3) 96.4(3) . . . O3 Nb1 O4 ? 84.9(2) 82.6(2) 83.7(2) . . 9_55455 O3 Nb1 O3 ? 85.3(3) 84.9(3) 85.1(3) 4_56555 . 5_55555 O3 Nb1 O3 ? 95.0(3) 92.1(3) 93.1(3) 4_56555 . 8_45555 O3 Nb1 O4 ? 96.5(3) 96.0(3) 96.2(3) 4_56555 . . O3 Nb1 O4 ? 84.5(2) 82.9(2) 83.8(2) 4_56555 . 9_55455 O3 Nb1 O3 ? 167.8(2) 167.1(2) 167.4(2) 5_55555 . 8_45555 O3 Nb1 O4 ? 96.4(3) 96.0(3) 96.2(3) 5_55555 . . O3 Nb1 O4 ? 84.6(2) 82.9(2) 84.0(2) 5_55555 . 9_55455 O3 Nb1 O4 ? 96.8(3) 95.7(3) 96.3(3) 8_45555 . . O3 Nb1 O4 ? 84.8(2) 82.7(2) 83.4(2) 8_45555 . 9_55455 O4 Nb1 O4 ? 179.1(2) 179.0(2) 179.1(2) . . 9_55455 O1 Nb2 O2 ? 93.6(3) 89.6(3) 92.1(3) . . . O1 Nb2 O2 ? 174.8(3) 164.8(3) 169.3(3) . . 2_55555 O1 Nb2 O3 ? 93.4(3) 91.9(3) 92.6(3) . . . O1 Nb2 O5 ? 98.8(2) 92.1(2) 95.5(2) . . . O1 Nb2 O5 ? 90.0(2) 83.2(2) 86.5(2) . . 9_55455 O2 Nb2 O2 ? 89.5(3) 87.0(3) 88.5(3) . . 2_55555 O2 Nb2 O3 ? 169.0(3) 165.0(2) 167.2(3) . . . O2 Nb2 O5 ? 94.1(2) 92.5(2) 93.5(2) . . . O2 Nb2 O5 ? 82.4(2) 81.5(2) 81.8(2) . . 9_55455 O2 Nb2 O3 ? 86.7(3) 82.0(3) 84.9(3) 2_55555 . . O2 Nb2 O5 ? 96.0(2) 93.0(2) 95.0(2) 2_55555 . . O2 Nb2 O5 ? 84.8(2) 82.3(2) 83.0(2) 2_55555 . 9_55455 O3 Nb2 O5 ? 100.6(2) 94.7(2) 97.6(2) . . . O3 Nb2 O5 ? 90.1(2) 83.5(2) 86.9(2) . . 9_55455 O5 Nb2 O5 ? 175.2(2) 174.7(2) 174.9(2) . . 9_55455 Ba2 O1 Ba2 ? 90.79(18) 88.70(18) 89.65(18) 2_65555 . 10_65455 Ba2 O1 Nb2 ? 105.5(3) 92.2(2) 99.2(2) 2_65555 . . Ba2 O1 Nb2 ? 101.6(2) 95.9(2) 97.9(2) 2_65555 . 5_55555 Ba2 O1 Nb2 ? 108.6(3) 101.4(2) 104.6(3) 10_65455 . . Ba2 O1 Nb2 ? 106.1(3) 103.8(2) 105.3(3) 10_65455 . 5_55555 Nb2 O1 Nb2 ? 146.4(3) 142.5(3) 144.7(3) . . 5_55555 Nb2 O1 Ca2 ? 105.5(3) 92.2(2) 99.2(2) . . 2_65555 Nb2 O1 Ca2 ? 108.6(3) 101.4(2) 104.6(3) . . 10_65455 Nb2 O1 Ca2 ? 101.6(2) 95.9(2) 97.9(2) 5_55555 . 2_65555 Nb2 O1 Ca2 ? 106.1(3) 103.8(2) 105.3(3) 5_55555 . 10_65455 Ca2 O1 Ca2 ? 90.79(18) 88.70(18) 89.65(18) 2_65555 . 10_65455 Ba2 O2 Ba2 ? 74.23(15) 70.42(13) 72.62(14) 2_65555 . 10_65455 Ba2 O2 Ca1 ? 101.6(2) 83.75(15) 92.47(17) 2_65555 . . Ba2 O2 Ca1 ? 176.2(3) 163.3(2) 171.8(3) 2_65555 . 9_55455 Ba2 O2 Ba1 ? 101.6(2) 83.75(15) 92.47(17) 2_65555 . . Ba2 O2 Ba1 ? 176.2(3) 163.3(2) 171.8(3) 2_65555 . 9_55455 Ba2 O2 Nb2 ? 86.6(2) 78.0(2) 82.7(2) 2_65555 . . Ba2 O2 Nb2 ? 91.3(2) 82.3(2) 87.3(2) 2_65555 . 6_55555 Ba2 O2 Ca2 ? 74.23(15) 70.42(13) 72.62(14) 2_65555 . 10_65455 Ba2 O2 Ca1 ? 171.9(3) 157.9(2) 165.0(2) 10_65455 . . Ba2 O2 Ca1 ? 116.0(2) 92.95(18) 104.1(2) 10_65455 . 9_55455 Ba2 O2 Ba1 ? 171.9(3) 157.9(2) 165.0(2) 10_65455 . . Ba2 O2 Ba1 ? 116.0(2) 92.95(18) 104.1(2) 10_65455 . 9_55455 Ba2 O2 Nb2 ? 96.6(2) 83.0(2) 90.5(2) 10_65455 . . Ba2 O2 Nb2 ? 101.5(3) 87.4(2) 95.1(2) 10_65455 . 6_55555 Ba2 O2 Ca2 ? 74.23(15) 70.42(13) 72.62(14) 10_65455 . 2_65555 Ba2 O2 Ca2 ? 0.0(5) 0.0(5) 0.0(5) 10_65455 . 10_65455 Ca1 O2 Ca1 ? 95.0(2) 85.9(2) 90.8(2) . . 9_55455 Ca1 O2 Ba1 ? 0.0(5) 0.0(5) 0.0(5) . . . Ca1 O2 Ba1 ? 95.0(2) 85.9(2) 90.8(2) . . 9_55455 Ca1 O2 Nb2 ? 95.6(3) 76.7(2) 85.8(2) . . . Ca1 O2 Nb2 ? 94.0(2) 76.82(19) 85.2(2) . . 6_55555 Ca1 O2 Nb2 ? 97.9(3) 90.2(2) 94.8(3) 9_55455 . . Ca1 O2 Nb2 ? 97.0(3) 89.2(2) 93.9(3) 9_55455 . 6_55555 Nb2 O2 Nb2 ? 170.4(4) 148.5(3) 163.3(4) . . 6_55555 Nb2 O2 Ca2 ? 86.6(2) 78.0(2) 82.7(2) . . 2_65555 Nb2 O2 Ca2 ? 96.6(2) 83.0(2) 90.5(2) . . 10_65455 Ba2 O3 Ba2 ? 87.87(18) 85.94(17) 87.16(17) 4_56555 . 12_56455 Ba2 O3 Nb1 ? 94.7(2) 86.16(19) 90.5(2) 4_56555 . . Ba2 O3 Nb2 ? 112.7(2) 94.4(2) 104.4(2) 4_56555 . . Ba2 O3 Nb1 ? 102.4(2) 96.1(2) 99.8(2) 12_56455 . . Ba2 O3 Nb2 ? 117.4(3) 106.1(2) 111.1(2) 12_56455 . . Nb1 O3 Nb2 ? 146.1(4) 140.2(3) 144.3(3) . . . Ba2 O4 Ba2 ? 174.2(2) 173.9(2) 174.1(2) . . 4_56555 Ba2 O4 Nb1 ? 95.1(2) 88.01(19) 90.4(2) . . . Ba2 O4 Nb1 ? 91.0(2) 84.97(18) 87.02(19) . . 9_55555 Ba2 O4 Nb1 ? 95.3(2) 87.89(19) 92.7(2) 4_56555 . . Ba2 O4 Nb1 ? 90.8(2) 85.09(18) 88.9(2) 4_56555 . 9_55555 Nb1 O4 Nb1 ? 166.6(2) 166.5(2) 166.5(2) . . 9_55555 Ba2 O5 Ba2 ? 162.32(17) 156.81(16) 158.54(17) 2_65555 . 4_56555 Ba2 O5 Ca1 ? 113.46(18) 92.78(14) 103.55(16) 2_65555 . . Ba2 O5 Nb2 ? 104.1(3) 80.83(18) 92.6(2) 2_65555 . . Ba2 O5 Nb2 ? 99.8(2) 76.58(15) 88.2(2) 2_65555 . 9_55555 Ba2 O5 Ca1 ? 105.42(17) 88.00(14) 97.08(16) 4_56555 . . Ba2 O5 Nb2 ? 103.6(3) 78.10(17) 90.5(2) 4_56555 . . Ba2 O5 Nb2 ? 98.3(2) 74.92(15) 86.50(18) 4_56555 . 9_55555 Ca1 O5 Nb2 ? 97.7(3) 94.2(2) 96.0(3) . . . Ca1 O5 Nb2 ? 88.9(2) 85.3(2) 87.6(2) . . 9_55555 Nb2 O5 Nb2 ? 176.9(3) 152.9(3) 165.4(3) . . 9_55555 data_ce-cbn _chemical_formula_sum 'Ba0.721 Ca0.251 Ce0.024 Nb2 O6' _chemical_formula_weight 394.3 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'X4bm(\a\a0,-\a\a0)' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1,x3,-x5,x4 3 -x1+1/2,x2+1/2,x3,x5,x4 4 -x1,-x2,x3,-x4,-x5 5 -x2+1/2,-x1+1/2,x3,-x4,x5 6 x2,-x1,x3,x5,-x4 7 x1+1/2,-x2+1/2,x3,-x5,-x4 8 x2+1/2,x1+1/2,x3,x4,-x5 9 x1,x2,x3+1/2,x4+1/2,x5+1/2 10 -x2,x1,x3+1/2,-x5+1/2,x4+1/2 11 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 12 -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2 13 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2 14 x2,-x1,x3+1/2,x5+1/2,-x4+1/2 15 x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2 16 x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2 _cell_length_a 12.4596(6) _cell_length_b 12.4596(6) _cell_length_c 7.9042(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1227.06(13) _cell_formula_units_Z 10 _cell_measurement_reflns_used 16701 _cell_measurement_theta_min 2.8617 _cell_measurement_theta_max 26.3090 _cell_measurement_temperature 295 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.2875(7) 0.2875(7) 0.00000 2 -0.2875(7) 0.2875(7) 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description sphere _exptl_crystal_colour red _exptl_crystal_size_max 0.1798 _exptl_crystal_size_mid 0.1714 _exptl_crystal_size_min 0.1699 _exptl_crystal_size_rad 0.17 _exptl_crystal_density_diffrn 5.3335 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1727 _exptl_absorpt_coefficient_mu 10.773 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.223 _exptl_absorpt_correction_T_max 0.272 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_method '\w and \p scans' _diffrn_detector_area_resol_mean 8.2495 _diffrn_reflns_number 34673 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_unetI/netI 0.0139 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_full 26.39 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_limit_index_m_2_min -1 _reflns_number_total 3275 _reflns_number_gt 2492 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0309 _refine_ls_wR_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0393 _refine_ls_goodness_of_fit_ref 1.38 _refine_ls_number_reflns 3275 _refine_ls_number_parameters 191 _refine_ls_number_restraints 3 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0262 _refine_ls_shift/su_mean 0.0051 _refine_diff_density_max 1.65 _refine_diff_density_min -1.36 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 117E1(3) _refine_ls_abs_structure_details ; 1588 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.52(3) _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 669 666 0.0230 Sat1 '1st-order satellites' 2606 1826 0.0578 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ce -0.249 2.633 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.226 0.306 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ba -0.324 2.282 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) ; _computing_cell_refinement ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) ; _computing_data_reduction ;CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) ; _computing_structure_solution Jana2006 _computing_structure_refinement Jana2006 _computing_molecular_graphics 'Diamond 3.0' _computing_publication_material Jana2006 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba2 0.171995(16) 0.671995(16) 0.25 0.01638(10) Uani d . 0.8772 8 . . Ce Ce2 0.171995(16) 0.671995(16) 0.25 0.01638(10) Uani d . 0.0156(10) 8 . . Ca Ca2 0.171995(16) 0.671995(16) 0.25 0.01638(10) Uani d . 0.0048 8 . . Ce Ce1 0 0 0.2545(4) 0.0098(4) Uani d . 0.026(2) 4 . . Ca Ca1 0 0 0.2545(4) 0.0098(4) Uani d . 0.6128 4 . . Ba Ba1 0 0 0.2545(4) 0.0098(4) Uani d . 0.0398 4 . . Nb Nb1 0 0.5 0.01146(15) 0.00543(13) Uani d . 1 4 . . Nb Nb2 0.07328(2) 0.21022(2) 0.00463(10) 0.00710(10) Uani d . 1 16 . . O O1 0.21542(18) 0.28458(18) -0.0094(9) 0.0111(7) Uani d . 1 8 . . O O2 0.1384(2) 0.0687(2) -0.0208(5) 0.0185(8) Uani d . 1 16 . . O O3 -0.00618(18) 0.34370(17) -0.0148(5) 0.0131(7) Uani d . 1 16 . . O O4 0 0.5 0.2417(9) 0.0184(11) Uani d . 1 4 . . O O5 0.07375(18) 0.2030(2) 0.2374(5) 0.0187(8) Uani d . 1 16 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ba2 0.01872(16) 0.01872(16) 0.01170(19) -0.01010(12) 0.0006(2) 0.0006(2) Ba Ce2 0.01872(16) 0.01872(16) 0.01170(19) -0.01010(12) 0.0006(2) 0.0006(2) Ce Ca2 0.01872(16) 0.01872(16) 0.01170(19) -0.01010(12) 0.0006(2) 0.0006(2) Ca Ce1 0.0082(6) 0.0082(6) 0.0130(9) 0 0 0 Ce Ca1 0.0082(6) 0.0082(6) 0.0130(9) 0 0 0 Ca Ba1 0.0082(6) 0.0082(6) 0.0130(9) 0 0 0 Ba Nb1 0.00554(18) 0.00554(18) 0.0052(3) -0.00103(18) 0 0 Nb Nb2 0.00604(17) 0.00642(17) 0.00884(19) 0.00133(9) -0.0007(3) -0.0014(3) Nb O1 0.0122(9) 0.0122(9) 0.0089(17) -0.0011(11) -0.0041(15) 0.0041(15) O O2 0.0221(14) 0.0157(12) 0.0177(16) 0.0104(10) -0.0024(15) -0.0014(15) O O3 0.0108(11) 0.0096(11) 0.0190(13) 0.0038(8) -0.0029(15) -0.0063(15) O O4 0.0244(15) 0.0244(15) 0.006(2) 0.0007(18) 0 0 O O5 0.0210(14) 0.0241(13) 0.0111(15) -0.0038(10) 0.0034(17) -0.0001(17) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.28750 0.00000 2 -0.28750 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ce2x1 Ce2 x 1 Ce2y1 Ce2 y 1 Ce2z1 Ce2 z 1 Ce2x2 Ce2 x 2 Ce2y2 Ce2 y 2 Ce2z2 Ce2 z 2 Ca2x1 Ca2 x 1 Ca2y1 Ca2 y 1 Ca2z1 Ca2 z 1 Ca2x2 Ca2 x 2 Ca2y2 Ca2 y 2 Ca2z2 Ca2 z 2 Ce1x1 Ce1 x 1 Ce1y1 Ce1 y 1 Ce1z1 Ce1 z 1 Ce1x2 Ce1 x 2 Ce1y2 Ce1 y 2 Ce1z2 Ce1 z 2 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Ca1x2 Ca1 x 2 Ca1y2 Ca1 y 2 Ca1z2 Ca1 z 2 Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Nb1x1 Nb1 x 1 Nb1y1 Nb1 y 1 Nb1z1 Nb1 z 1 Nb1x2 Nb1 x 2 Nb1y2 Nb1 y 2 Nb1z2 Nb1 z 2 Nb2x1 Nb2 x 1 Nb2y1 Nb2 y 1 Nb2z1 Nb2 z 1 Nb2x2 Nb2 x 2 Nb2y2 Nb2 y 2 Nb2z2 Nb2 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O5x2 O5 x 2 O5y2 O5 y 2 O5z2 O5 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba2x1 0.000060(16) 0.000666(17) Ba2y1 0.000060(16) 0.000666(17) Ba2z1 0.00028(8) -0.00008(8) Ba2x2 -0.001783(19) -0.00610(2) Ba2y2 -0.001783(19) 0.00610(2) Ba2z2 0.00005(9) 0 Ce2x1 0.000060(16) 0.000666(17) Ce2y1 0.000060(16) 0.000666(17) Ce2z1 0.00028(8) -0.00008(8) Ce2x2 -0.001783(19) -0.00610(2) Ce2y2 -0.001783(19) 0.00610(2) Ce2z2 0.00005(9) 0 Ca2x1 0.000060(16) 0.000666(17) Ca2y1 0.000060(16) 0.000666(17) Ca2z1 0.00028(8) -0.00008(8) Ca2x2 -0.001783(19) -0.00610(2) Ca2y2 -0.001783(19) 0.00610(2) Ca2z2 0.00005(9) 0 Ce1x1 0 -0.00022(8) Ce1y1 0 0.00071(8) Ce1z1 0.0007(3) 0 Ce1x2 0 -0.00071(8) Ce1y2 0 -0.00022(8) Ce1z2 0.0007(3) 0 Ca1x1 0 -0.00022(8) Ca1y1 0 0.00071(8) Ca1z1 0.0007(3) 0 Ca1x2 0 -0.00071(8) Ca1y2 0 -0.00022(8) Ca1z2 0.0007(3) 0 Ba1x1 0 -0.00022(8) Ba1y1 0 0.00071(8) Ba1z1 0.0007(3) 0 Ba1x2 0 -0.00071(8) Ba1y2 0 -0.00022(8) Ba1z2 0.0007(3) 0 Nb1x1 0 -0.00027(7) Nb1y1 0 -0.00027(7) Nb1z1 -0.00003(8) 0 Nb1x2 0 -0.00044(6) Nb1y2 0 0.00044(6) Nb1z2 -0.00062(9) 0 Nb2x1 -0.00117(5) -0.00045(5) Nb2y1 0.00015(5) 0.00068(5) Nb2z1 -0.00017(4) 0.00044(4) Nb2x2 0.00114(5) 0.00066(5) Nb2y2 -0.00071(5) -0.00066(5) Nb2z2 0.00068(4) 0.00056(4) O1x1 0.0004(3) 0.0001(4) O1y1 -0.0004(3) 0.0001(4) O1z1 0.0151(4) 0 O1x2 -0.0015(4) -0.0008(4) O1y2 0.0015(4) 0.0008(4) O1z2 -0.0088(4) -0.0049(4) O2x1 -0.0025(4) -0.0019(4) O2y1 -0.0014(4) -0.0013(4) O2z1 0.0146(4) 0.0150(4) O2x2 0.0048(4) 0.0005(4) O2y2 0.0017(4) 0.0002(3) O2z2 -0.0252(4) -0.0147(3) O3x1 -0.0001(4) 0.0003(4) O3y1 -0.0001(4) 0.0007(4) O3z1 -0.0052(3) -0.0140(3) O3x2 -0.0002(4) -0.0013(3) O3y2 0.0002(4) -0.0006(4) O3z2 0.0059(3) 0.0229(3) O4x1 0 -0.0085(3) O4y1 0 -0.0085(3) O4z1 -0.0003(13) 0 O4x2 0 -0.0150(3) O4y2 0 0.0150(3) O4z2 0.0022(12) 0 O5x1 -0.0172(2) -0.0028(2) O5y1 0.0005(2) 0.0101(2) O5z1 -0.0023(6) -0.0002(7) O5x2 0.0140(2) 0.0138(2) O5y2 -0.0068(2) -0.0100(2) O5z2 0.0015(6) 0.0019(6) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ba2o1 Ba2 1 Ba2o2 Ba2 2 Ce2o1 Ce2 1 Ce2o2 Ce2 2 Ca2o1 Ca2 1 Ca2o2 Ca2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ba2o1 0.0025(12) 0.0069(13) Ba2o2 -0.0169(12) 0 Ce2o1 0.0025(12) 0.0069(13) Ce2o2 -0.0169(12) 0 Ca2o1 0.0025(12) 0.0069(13) Ca2o2 -0.0169(12) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Ba2U111 Ba2 U11 1 Ba2U221 Ba2 U22 1 Ba2U331 Ba2 U33 1 Ba2U121 Ba2 U12 1 Ba2U131 Ba2 U13 1 Ba2U231 Ba2 U23 1 Ba2U112 Ba2 U11 2 Ba2U222 Ba2 U22 2 Ba2U332 Ba2 U33 2 Ba2U122 Ba2 U12 2 Ba2U132 Ba2 U13 2 Ba2U232 Ba2 U23 2 Ce1U111 Ce1 U11 1 Ce1U221 Ce1 U22 1 Ce1U331 Ce1 U33 1 Ce1U121 Ce1 U12 1 Ce1U131 Ce1 U13 1 Ce1U231 Ce1 U23 1 Ce1U112 Ce1 U11 2 Ce1U222 Ce1 U22 2 Ce1U332 Ce1 U33 2 Ce1U122 Ce1 U12 2 Ce1U132 Ce1 U13 2 Ce1U232 Ce1 U23 2 Ca1U111 Ca1 U11 1 Ca1U221 Ca1 U22 1 Ca1U331 Ca1 U33 1 Ca1U121 Ca1 U12 1 Ca1U131 Ca1 U13 1 Ca1U231 Ca1 U23 1 Ca1U112 Ca1 U11 2 Ca1U222 Ca1 U22 2 Ca1U332 Ca1 U33 2 Ca1U122 Ca1 U12 2 Ca1U132 Ca1 U13 2 Ca1U232 Ca1 U23 2 Ba1U111 Ba1 U11 1 Ba1U221 Ba1 U22 1 Ba1U331 Ba1 U33 1 Ba1U121 Ba1 U12 1 Ba1U131 Ba1 U13 1 Ba1U231 Ba1 U23 1 Ba1U112 Ba1 U11 2 Ba1U222 Ba1 U22 2 Ba1U332 Ba1 U33 2 Ba1U122 Ba1 U12 2 Ba1U132 Ba1 U13 2 Ba1U232 Ba1 U23 2 Nb1U111 Nb1 U11 1 Nb1U221 Nb1 U22 1 Nb1U331 Nb1 U33 1 Nb1U121 Nb1 U12 1 Nb1U131 Nb1 U13 1 Nb1U231 Nb1 U23 1 Nb1U112 Nb1 U11 2 Nb1U222 Nb1 U22 2 Nb1U332 Nb1 U33 2 Nb1U122 Nb1 U12 2 Nb1U132 Nb1 U13 2 Nb1U232 Nb1 U23 2 Nb2U111 Nb2 U11 1 Nb2U221 Nb2 U22 1 Nb2U331 Nb2 U33 1 Nb2U121 Nb2 U12 1 Nb2U131 Nb2 U13 1 Nb2U231 Nb2 U23 1 Nb2U112 Nb2 U11 2 Nb2U222 Nb2 U22 2 Nb2U332 Nb2 U33 2 Nb2U122 Nb2 U12 2 Nb2U132 Nb2 U13 2 Nb2U232 Nb2 U23 2 Ce2U111 Ce2 U11 1 Ce2U221 Ce2 U22 1 Ce2U331 Ce2 U33 1 Ce2U121 Ce2 U12 1 Ce2U131 Ce2 U13 1 Ce2U231 Ce2 U23 1 Ce2U112 Ce2 U11 2 Ce2U222 Ce2 U22 2 Ce2U332 Ce2 U33 2 Ce2U122 Ce2 U12 2 Ce2U132 Ce2 U13 2 Ce2U232 Ce2 U23 2 Ca2U111 Ca2 U11 1 Ca2U221 Ca2 U22 1 Ca2U331 Ca2 U33 1 Ca2U121 Ca2 U12 1 Ca2U131 Ca2 U13 1 Ca2U231 Ca2 U23 1 Ca2U112 Ca2 U11 2 Ca2U222 Ca2 U22 2 Ca2U332 Ca2 U33 2 Ca2U122 Ca2 U12 2 Ca2U132 Ca2 U13 2 Ca2U232 Ca2 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ba2U111 -0.00156(14) -0.00140(15) Ba2U221 -0.00156(14) -0.00140(15) Ba2U331 0.00105(19) -0.0004(2) Ba2U121 0.00087(14) 0.00151(15) Ba2U131 -0.00016(18) -0.00039(17) Ba2U231 -0.00016(18) -0.00039(17) Ba2U112 0.00613(15) 0.00463(14) Ba2U222 0.00613(15) -0.00463(14) Ba2U332 -0.00081(18) 0 Ba2U122 -0.00619(15) 0 Ba2U132 0.00046(18) 0.0008(3) Ba2U232 0.00046(18) -0.0008(3) Ce1U111 0.0005(5) 0 Ce1U221 0.0026(5) 0 Ce1U331 0.0018(7) 0 Ce1U121 -0.0009(4) 0 Ce1U131 0 -0.0014(8) Ce1U231 0 -0.0016(8) Ce1U112 0.0026(5) 0 Ce1U222 0.0005(5) 0 Ce1U332 0.0018(7) 0 Ce1U122 0.0009(4) 0 Ce1U132 0 0.0016(8) Ce1U232 0 -0.0014(8) Ca1U111 0.0005(5) 0 Ca1U221 0.0026(5) 0 Ca1U331 0.0018(7) 0 Ca1U121 -0.0009(4) 0 Ca1U131 0 -0.0014(8) Ca1U231 0 -0.0016(8) Ca1U112 0.0026(5) 0 Ca1U222 0.0005(5) 0 Ca1U332 0.0018(7) 0 Ca1U122 0.0009(4) 0 Ca1U132 0 0.0016(8) Ca1U232 0 -0.0014(8) Ba1U111 0.0005(5) 0 Ba1U221 0.0026(5) 0 Ba1U331 0.0018(7) 0 Ba1U121 -0.0009(4) 0 Ba1U131 0 -0.0014(8) Ba1U231 0 -0.0016(8) Ba1U112 0.0026(5) 0 Ba1U222 0.0005(5) 0 Ba1U332 0.0018(7) 0 Ba1U122 0.0009(4) 0 Ba1U132 0 0.0016(8) Ba1U232 0 -0.0014(8) Nb1U111 0.0004(3) 0 Nb1U221 0.0004(3) 0 Nb1U331 -0.0003(4) 0 Nb1U121 0.0001(4) 0 Nb1U131 0 0.00026(17) Nb1U231 0 0.00026(17) Nb1U112 -0.0004(3) 0 Nb1U222 -0.0004(3) 0 Nb1U332 0.0002(4) 0 Nb1U122 0.0004(4) 0 Nb1U132 0 0.00000(17) Nb1U232 0 0.00000(17) Nb2U111 0.0009(3) 0.0009(3) Nb2U221 0.0003(3) -0.0005(3) Nb2U331 0.0002(3) -0.0002(2) Nb2U121 0.0012(3) 0.0002(2) Nb2U131 0.00018(12) -0.00012(11) Nb2U231 0.00019(11) 0.00007(11) Nb2U112 0.0008(3) -0.0002(3) Nb2U222 0.0004(3) 0.0001(3) Nb2U332 0.0000(2) 0.0001(2) Nb2U122 -0.0012(2) -0.0004(2) Nb2U132 -0.00023(12) 0.00014(11) Nb2U232 -0.00019(11) -0.00030(11) Ce2U111 -0.00156(14) -0.00140(15) Ce2U221 -0.00156(14) -0.00140(15) Ce2U331 0.00105(19) -0.0004(2) Ce2U121 0.00087(14) 0.00151(15) Ce2U131 -0.00016(18) -0.00039(17) Ce2U231 -0.00016(18) -0.00039(17) Ce2U112 0.00613(15) 0.00463(14) Ce2U222 0.00613(15) -0.00463(14) Ce2U332 -0.00081(18) 0 Ce2U122 -0.00619(15) 0 Ce2U132 0.00046(18) 0.0008(3) Ce2U232 0.00046(18) -0.0008(3) Ca2U111 -0.00156(14) -0.00140(15) Ca2U221 -0.00156(14) -0.00140(15) Ca2U331 0.00105(19) -0.0004(2) Ca2U121 0.00087(14) 0.00151(15) Ca2U131 -0.00016(18) -0.00039(17) Ca2U231 -0.00016(18) -0.00039(17) Ca2U112 0.00613(15) 0.00463(14) Ca2U222 0.00613(15) -0.00463(14) Ca2U332 -0.00081(18) 0 Ca2U122 -0.00619(15) 0 Ca2U132 0.00046(18) 0.0008(3) Ca2U232 0.00046(18) -0.0008(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 Ba2 O1 ? 2.900(9) 2.810(9) 2.842(9) . 3_55555 Ba2 O1 ? 2.786(9) 2.714(9) 2.738(9) . 11_55555 Ba2 O2 ? 3.504(9) 3.377(9) 3.466(9) . 3_55555 Ba2 O2 ? 3.351(9) 3.153(9) 3.248(9) . 11_55555 Ba2 O2 ? 3.508(9) 3.370(9) 3.456(9) . 6_56555 Ba2 O2 ? 3.313(9) 3.187(9) 3.268(9) . 14_56555 Ba2 O3 ? 3.082(8) 2.828(8) 2.954(8) . 4_56555 Ba2 O3 ? 2.882(8) 2.712(8) 2.788(8) . 12_56555 Ba2 O3 ? 3.097(8) 2.812(8) 2.904(8) . 5_55555 Ba2 O3 ? 2.902(8) 2.688(8) 2.757(8) . 13_55555 Ba2 O4 ? 3.182(5) 2.885(5) 3.070(5) . . Ba2 O5 ? 3.565(6) 2.822(6) 3.256(6) . 3_55555 Ba2 O5 ? 3.773(6) 3.107(6) 3.353(6) . 4_56555 Ba2 O5 ? 3.788(6) 3.092(6) 3.555(6) . 5_55555 Ba2 O5 ? 3.316(6) 3.075(6) 3.154(6) . 6_56555 Ca1 O2 ? 3.228(9) 2.589(9) 2.921(9) . . Ca1 O2 ? 2.787(9) 2.490(9) 2.628(9) . 9_55555 Ca1 O2 ? 3.228(9) 2.589(9) 2.921(9) . 2_55555 Ca1 O2 ? 2.787(9) 2.490(9) 2.628(9) . 10_55555 Ca1 O2 ? 3.228(9) 2.589(9) 2.921(9) . 4_55555 Ca1 O2 ? 2.787(9) 2.490(9) 2.628(9) . 12_55555 Ca1 O2 ? 3.228(9) 2.589(9) 2.921(9) . 6_55555 Ca1 O2 ? 2.787(9) 2.490(9) 2.628(9) . 14_55555 Ca1 O5 ? 2.758(6) 2.654(6) 2.698(6) . . Ca1 O5 ? 2.758(6) 2.654(6) 2.698(6) . 2_55555 Ca1 O5 ? 2.758(6) 2.654(6) 2.698(6) . 4_55555 Ca1 O5 ? 2.758(6) 2.654(6) 2.698(6) . 6_55555 Nb1 O3 ? 1.987(9) 1.955(9) 1.965(9) . . Nb1 O3 ? 1.975(9) 1.957(9) 1.968(9) . 4_56555 Nb1 O3 ? 1.981(9) 1.951(9) 1.966(9) . 5_55555 Nb1 O3 ? 1.981(9) 1.960(9) 1.971(9) . 8_45555 Nb1 O4 ? 1.849(11) 1.820(11) 1.838(11) . . Nb1 O4 ? 2.156(11) 2.138(11) 2.149(11) . 9_55455 Nb2 O1 ? 2.032(9) 1.985(9) 2.004(9) . . Nb2 O2 ? 1.991(9) 1.942(10) 1.968(10) . . Nb2 O2 ? 2.029(9) 1.986(10) 2.003(10) . 2_55555 Nb2 O3 ? 1.969(9) 1.934(9) 1.951(9) . . Nb2 O5 ? 1.922(11) 1.835(11) 1.860(11) . . Nb2 O5 ? 2.197(11) 2.112(11) 2.140(11) . 9_55455 O1 O2 ? 2.920(13) 2.811(13) 2.864(13) . . O1 O2 ? 2.913(13) 2.832(13) 2.853(13) . 5_55555 O1 O3 ? 2.908(13) 2.848(13) 2.866(13) . . O1 O3 ? 2.886(13) 2.844(13) 2.862(13) . 5_55555 O1 O5 ? 2.944(12) 2.787(13) 2.844(12) . . O1 O5 ? 2.990(12) 2.783(13) 2.863(12) . 9_55455 O1 O5 ? 2.875(12) 2.797(13) 2.827(12) . 5_55555 O1 O5 ? 2.917(12) 2.815(13) 2.879(12) . 13_55455 O2 O2 ? 4.625(10) 3.291(10) 3.933(10) . 9_55455 O2 O2 ? 4.625(10) 3.291(10) 3.976(10) . 9_55555 O2 O2 ? 2.813(13) 2.698(13) 2.768(13) . 2_55555 O2 O2 ? 2.813(13) 2.698(13) 2.768(13) . 6_55555 O2 O3 ? 2.746(13) 2.610(13) 2.670(13) . 6_55555 O2 O5 ? 2.853(13) 2.760(12) 2.782(12) . . O2 O5 ? 2.754(12) 2.654(12) 2.700(12) . 9_55455 O2 O5 ? 2.872(13) 2.818(12) 2.843(12) . 6_55555 O2 O5 ? 2.844(12) 2.711(12) 2.757(12) . 14_55455 O3 O3 ? 4.435(9) 3.469(9) 3.984(9) . 9_55455 O3 O3 ? 4.435(9) 3.469(9) 3.921(9) . 9_55555 O3 O3 ? 2.893(13) 2.845(13) 2.877(13) . 5_55555 O3 O3 ? 2.667(13) 2.656(13) 2.660(13) . 8_45555 O3 O4 ? 2.835(12) 2.811(11) 2.829(11) . . O3 O4 ? 2.782(12) 2.740(11) 2.756(11) . 9_55455 O3 O5 ? 2.984(12) 2.771(12) 2.854(12) . . O3 O5 ? 2.923(12) 2.792(12) 2.834(12) . 9_55455 O4 O5 ? 4.338(7) 3.323(7) 3.878(7) . . O4 O5 ? 4.325(8) 3.302(8) 3.769(8) . 4_56555 O4 O5 ? 4.323(8) 3.307(8) 3.994(8) . 5_55555 O4 O5 ? 4.339(8) 3.315(7) 3.652(7) . 8_45555 O5 O5 ? 4.443(9) 3.171(9) 3.787(9) . 2_55555 O5 O5 ? 4.443(9) 3.171(9) 3.787(9) . 6_55555 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 O1 Ba2 O1 ? 93.0(2) 86.2(3) 89.0(3) 3_55555 . 11_55555 O1 Ba2 O2 ? 54.4(2) 51.6(2) 53.0(2) 3_55555 . 3_55555 O1 Ba2 O2 ? 108.9(2) 98.4(2) 102.8(2) 3_55555 . 11_55555 O1 Ba2 O2 ? 53.7(2) 52.4(2) 52.9(2) 3_55555 . 6_56555 O1 Ba2 O2 ? 106.6(2) 100.7(2) 104.7(2) 3_55555 . 14_56555 O1 Ba2 O3 ? 83.5(2) 81.5(2) 82.7(2) 3_55555 . 4_56555 O1 Ba2 O3 ? 154.8(3) 147.0(3) 152.3(3) 3_55555 . 12_56555 O1 Ba2 O3 ? 85.1(2) 79.7(2) 83.2(2) 3_55555 . 5_55555 O1 Ba2 O3 ? 155.8(3) 146.7(3) 149.8(3) 3_55555 . 13_55555 O1 Ba2 O4 ? 134.5(2) 131.2(2) 133.2(2) 3_55555 . . O1 Ba2 O5 ? 58.3(3) 52.3(2) 54.9(3) 3_55555 . 3_55555 O1 Ba2 O5 ? 104.8(3) 98.0(2) 101.5(2) 3_55555 . 4_56555 O1 Ba2 O5 ? 104.1(3) 98.4(2) 100.3(2) 3_55555 . 5_55555 O1 Ba2 O5 ? 57.1(3) 53.7(2) 55.9(3) 3_55555 . 6_56555 O1 Ba2 O2 ? 111.4(2) 99.9(2) 104.6(2) 11_55555 . 3_55555 O1 Ba2 O2 ? 57.2(3) 55.3(2) 56.0(2) 11_55555 . 11_55555 O1 Ba2 O2 ? 108.4(2) 102.7(2) 106.5(2) 11_55555 . 6_56555 O1 Ba2 O2 ? 57.4(3) 55.1(2) 56.2(2) 11_55555 . 14_56555 O1 Ba2 O3 ? 154.7(3) 148.2(3) 152.6(3) 11_55555 . 4_56555 O1 Ba2 O3 ? 89.0(2) 85.8(2) 87.6(2) 11_55555 . 12_56555 O1 Ba2 O3 ? 156.0(3) 147.5(3) 150.4(3) 11_55555 . 5_55555 O1 Ba2 O3 ? 90.7(3) 83.9(2) 88.4(3) 11_55555 . 13_55555 O1 Ba2 O4 ? 139.2(2) 135.8(2) 137.8(2) 11_55555 . . O1 Ba2 O5 ? 59.8(3) 54.0(2) 56.4(3) 11_55555 . 3_55555 O1 Ba2 O5 ? 108.5(3) 100.2(2) 104.7(2) 11_55555 . 4_56555 O1 Ba2 O5 ? 107.9(3) 100.6(2) 103.0(2) 11_55555 . 5_55555 O1 Ba2 O5 ? 58.7(3) 55.4(3) 57.5(3) 11_55555 . 6_56555 O2 Ba2 O2 ? 80.9(2) 63.7(2) 71.3(2) 3_55555 . 11_55555 O2 Ba2 O2 ? 100.0(2) 94.61(19) 96.8(2) 3_55555 . 6_56555 O2 Ba2 O2 ? 153.6(2) 151.8(2) 153.0(2) 3_55555 . 14_56555 O2 Ba2 O3 ? 91.2(2) 90.8(2) 90.9(2) 3_55555 . 4_56555 O2 Ba2 O3 ? 155.7(2) 150.9(2) 152.5(2) 3_55555 . 12_56555 O2 Ba2 O3 ? 50.1(2) 47.6(2) 48.9(2) 3_55555 . 5_55555 O2 Ba2 O3 ? 106.3(2) 95.0(2) 98.8(2) 3_55555 . 13_55555 O2 Ba2 O4 ? 105.0(2) 99.3(2) 102.7(2) 3_55555 . . O2 Ba2 O5 ? 51.7(2) 46.5(2) 48.4(2) 3_55555 . 3_55555 O2 Ba2 O5 ? 143.8(2) 135.7(2) 140.3(2) 3_55555 . 4_56555 O2 Ba2 O5 ? 51.4(2) 45.8(2) 47.6(2) 3_55555 . 5_55555 O2 Ba2 O5 ? 108.0(2) 103.3(2) 106.4(2) 3_55555 . 6_56555 O2 Ba2 O2 ? 155.1(2) 150.4(2) 152.6(2) 11_55555 . 6_56555 O2 Ba2 O2 ? 108.1(2) 102.9(2) 104.8(2) 11_55555 . 14_56555 O2 Ba2 O3 ? 154.8(2) 146.9(2) 150.5(2) 11_55555 . 4_56555 O2 Ba2 O3 ? 99.3(2) 96.7(2) 97.7(2) 11_55555 . 12_56555 O2 Ba2 O3 ? 104.3(2) 94.7(2) 97.9(2) 11_55555 . 5_55555 O2 Ba2 O3 ? 52.7(3) 51.4(2) 52.1(2) 11_55555 . 13_55555 O2 Ba2 O4 ? 107.0(2) 101.9(2) 104.9(2) 11_55555 . . O2 Ba2 O5 ? 50.7(2) 47.0(2) 48.4(2) 11_55555 . 3_55555 O2 Ba2 O5 ? 152.0(2) 143.4(2) 148.3(2) 11_55555 . 4_56555 O2 Ba2 O5 ? 51.3(2) 45.4(2) 47.3(2) 11_55555 . 5_55555 O2 Ba2 O5 ? 111.1(2) 106.8(2) 109.6(2) 11_55555 . 6_56555 O2 Ba2 O2 ? 79.3(2) 65.3(2) 74.7(2) 6_56555 . 14_56555 O2 Ba2 O3 ? 49.5(2) 48.1(2) 48.6(2) 6_56555 . 4_56555 O2 Ba2 O3 ? 105.9(2) 95.4(2) 102.4(2) 6_56555 . 12_56555 O2 Ba2 O3 ? 91.9(2) 89.9(2) 91.3(2) 6_56555 . 5_55555 O2 Ba2 O3 ? 156.9(2) 150.4(2) 154.2(2) 6_56555 . 13_55555 O2 Ba2 O4 ? 103.9(2) 100.3(2) 101.4(2) 6_56555 . . O2 Ba2 O5 ? 107.8(2) 103.5(2) 105.4(2) 6_56555 . 3_55555 O2 Ba2 O5 ? 51.2(2) 46.1(2) 49.1(2) 6_56555 . 4_56555 O2 Ba2 O5 ? 142.7(2) 136.6(2) 138.7(2) 6_56555 . 5_55555 O2 Ba2 O5 ? 49.8(2) 48.5(2) 49.3(2) 6_56555 . 6_56555 O2 Ba2 O3 ? 104.3(2) 94.8(2) 101.1(2) 14_56555 . 4_56555 O2 Ba2 O3 ? 52.5(2) 51.5(2) 51.9(2) 14_56555 . 12_56555 O2 Ba2 O3 ? 155.7(2) 146.8(2) 152.9(2) 14_56555 . 5_55555 O2 Ba2 O3 ? 100.0(2) 96.1(2) 98.7(2) 14_56555 . 13_55555 O2 Ba2 O4 ? 106.4(2) 102.4(2) 103.6(2) 14_56555 . . O2 Ba2 O5 ? 110.6(2) 107.2(2) 108.8(2) 14_56555 . 3_55555 O2 Ba2 O5 ? 51.3(2) 45.4(2) 49.0(2) 14_56555 . 4_56555 O2 Ba2 O5 ? 151.2(2) 144.0(2) 146.5(2) 14_56555 . 5_55555 O2 Ba2 O5 ? 49.5(2) 48.6(2) 49.1(2) 14_56555 . 6_56555 O3 Ba2 O3 ? 95.8(2) 77.8(2) 88.1(2) 4_56555 . 12_56555 O3 Ba2 O3 ? 55.0(2) 52.2(2) 54.0(2) 4_56555 . 5_55555 O3 Ba2 O3 ? 113.8(2) 109.7(2) 111.1(2) 4_56555 . 13_55555 O3 Ba2 O4 ? 57.3(2) 55.3(2) 55.9(2) 4_56555 . . O3 Ba2 O5 ? 137.5(3) 128.9(2) 132.5(3) 4_56555 . 3_55555 O3 Ba2 O5 ? 54.1(2) 49.6(2) 52.6(2) 4_56555 . 4_56555 O3 Ba2 O5 ? 106.5(2) 101.3(2) 103.9(2) 4_56555 . 5_55555 O3 Ba2 O5 ? 97.9(2) 96.7(2) 97.2(2) 4_56555 . 6_56555 O3 Ba2 O3 ? 115.1(2) 108.4(2) 111.5(2) 12_56555 . 5_55555 O3 Ba2 O3 ? 58.2(3) 55.7(3) 57.3(3) 12_56555 . 13_55555 O3 Ba2 O4 ? 57.5(2) 54.9(2) 55.7(2) 12_56555 . . O3 Ba2 O5 ? 144.7(3) 135.4(2) 139.3(3) 12_56555 . 3_55555 O3 Ba2 O5 ? 55.7(3) 49.3(2) 53.6(2) 12_56555 . 4_56555 O3 Ba2 O5 ? 109.9(2) 104.4(2) 106.9(2) 12_56555 . 5_55555 O3 Ba2 O5 ? 100.9(2) 99.8(2) 100.2(2) 12_56555 . 6_56555 O3 Ba2 O3 ? 94.8(2) 78.7(2) 84.2(2) 5_55555 . 13_55555 O3 Ba2 O4 ? 58.2(2) 54.4(2) 56.4(2) 5_55555 . . O3 Ba2 O5 ? 99.3(2) 95.4(2) 96.7(2) 5_55555 . 3_55555 O3 Ba2 O5 ? 106.9(2) 101.0(2) 104.8(2) 5_55555 . 4_56555 O3 Ba2 O5 ? 54.0(2) 49.7(2) 51.2(2) 5_55555 . 5_55555 O3 Ba2 O5 ? 136.8(3) 129.5(2) 134.3(3) 5_55555 . 6_56555 O3 Ba2 O4 ? 58.0(2) 54.4(2) 56.0(2) 13_55555 . . O3 Ba2 O5 ? 102.1(2) 98.5(2) 99.7(2) 13_55555 . 3_55555 O3 Ba2 O5 ? 110.5(2) 103.8(2) 108.1(2) 13_55555 . 4_56555 O3 Ba2 O5 ? 55.6(3) 49.2(2) 51.4(2) 13_55555 . 5_55555 O3 Ba2 O5 ? 144.5(3) 135.7(2) 141.5(3) 13_55555 . 6_56555 O4 Ba2 O5 ? 145.18(14) 138.51(15) 142.13(14) . . 3_55555 O4 Ba2 O5 ? 76.39(12) 66.76(14) 71.45(13) . . 4_56555 O4 Ba2 O5 ? 76.54(12) 66.61(14) 73.47(13) . . 5_55555 O4 Ba2 O5 ? 146.20(14) 137.50(14) 140.34(14) . . 6_56555 O5 Ba2 O5 ? 147.64(15) 144.88(15) 146.09(15) 3_55555 . 4_56555 O5 Ba2 O5 ? 74.46(16) 66.20(13) 68.71(14) 3_55555 . 5_55555 O5 Ba2 O5 ? 79.58(15) 72.45(15) 77.27(15) 3_55555 . 6_56555 O5 Ba2 O5 ? 147.26(14) 139.87(15) 144.81(14) 4_56555 . 5_55555 O5 Ba2 O5 ? 73.14(15) 66.66(15) 68.94(15) 4_56555 . 6_56555 O5 Ba2 O5 ? 146.78(15) 145.34(16) 145.89(15) 5_55555 . 6_56555 O2 Ca1 O2 ? 100.3(2) 80.7(3) 91.2(3) . . 9_55555 O2 Ca1 O2 ? 56.6(3) 55.5(3) 56.0(3) . . 2_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.4(3) . . 10_55555 O2 Ca1 O2 ? 89.3(3) 77.9(2) 83.1(3) . . 4_55555 O2 Ca1 O2 ? 178.2(3) 170.0(3) 174.2(3) . . 12_55555 O2 Ca1 O2 ? 56.6(3) 55.5(3) 56.0(3) . . 6_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.2(3) . . 14_55555 O2 Ca1 O5 ? 62.2(3) 56.7(3) 59.1(3) . . . O2 Ca1 O5 ? 117.1(3) 111.4(3) 114.4(3) . . 2_55555 O2 Ca1 O5 ? 119.3(3) 112.4(3) 115.9(3) . . 4_55555 O2 Ca1 O5 ? 65.2(3) 56.7(3) 60.6(3) . . 6_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.2(3) 9_55555 . 2_55555 O2 Ca1 O2 ? 64.1(3) 62.0(3) 63.0(3) 9_55555 . 10_55555 O2 Ca1 O2 ? 178.2(3) 170.0(3) 174.2(3) 9_55555 . 4_55555 O2 Ca1 O2 ? 109.2(3) 81.5(3) 94.5(3) 9_55555 . 12_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.4(3) 9_55555 . 6_55555 O2 Ca1 O2 ? 64.1(3) 62.0(3) 63.0(3) 9_55555 . 14_55555 O2 Ca1 O5 ? 63.1(3) 59.2(3) 60.7(3) 9_55555 . . O2 Ca1 O5 ? 124.4(3) 118.7(3) 122.0(3) 9_55555 . 2_55555 O2 Ca1 O5 ? 124.8(3) 121.5(3) 124.0(3) 9_55555 . 4_55555 O2 Ca1 O5 ? 64.2(3) 60.8(3) 62.7(3) 9_55555 . 6_55555 O2 Ca1 O2 ? 100.3(2) 80.7(3) 91.2(3) 2_55555 . 10_55555 O2 Ca1 O2 ? 56.6(3) 55.5(3) 56.0(3) 2_55555 . 4_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.4(3) 2_55555 . 12_55555 O2 Ca1 O2 ? 89.3(3) 77.9(2) 83.1(3) 2_55555 . 6_55555 O2 Ca1 O2 ? 178.2(3) 170.0(3) 174.2(3) 2_55555 . 14_55555 O2 Ca1 O5 ? 65.2(3) 56.7(3) 60.6(3) 2_55555 . . O2 Ca1 O5 ? 62.2(3) 56.7(3) 59.1(3) 2_55555 . 2_55555 O2 Ca1 O5 ? 117.1(3) 111.4(3) 114.4(3) 2_55555 . 4_55555 O2 Ca1 O5 ? 119.3(3) 112.4(3) 115.9(3) 2_55555 . 6_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.2(3) 10_55555 . 4_55555 O2 Ca1 O2 ? 64.1(3) 62.0(3) 63.0(3) 10_55555 . 12_55555 O2 Ca1 O2 ? 178.2(3) 170.0(3) 174.2(3) 10_55555 . 6_55555 O2 Ca1 O2 ? 109.2(3) 81.5(3) 94.5(3) 10_55555 . 14_55555 O2 Ca1 O5 ? 64.2(3) 60.8(3) 62.7(3) 10_55555 . . O2 Ca1 O5 ? 63.1(3) 59.2(3) 60.7(3) 10_55555 . 2_55555 O2 Ca1 O5 ? 124.4(3) 118.7(3) 122.0(3) 10_55555 . 4_55555 O2 Ca1 O5 ? 124.8(3) 121.5(3) 124.0(3) 10_55555 . 6_55555 O2 Ca1 O2 ? 100.3(2) 80.7(3) 91.2(3) 4_55555 . 12_55555 O2 Ca1 O2 ? 56.6(3) 55.5(3) 56.0(3) 4_55555 . 6_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.4(3) 4_55555 . 14_55555 O2 Ca1 O5 ? 119.3(3) 112.4(3) 115.9(3) 4_55555 . . O2 Ca1 O5 ? 65.2(3) 56.7(3) 60.6(3) 4_55555 . 2_55555 O2 Ca1 O5 ? 62.2(3) 56.7(3) 59.1(3) 4_55555 . 4_55555 O2 Ca1 O5 ? 117.1(3) 111.4(3) 114.4(3) 4_55555 . 6_55555 O2 Ca1 O2 ? 122.6(3) 116.8(3) 120.2(3) 12_55555 . 6_55555 O2 Ca1 O2 ? 64.1(3) 62.0(3) 63.0(3) 12_55555 . 14_55555 O2 Ca1 O5 ? 124.8(3) 121.5(3) 124.0(3) 12_55555 . . O2 Ca1 O5 ? 64.2(3) 60.8(3) 62.7(3) 12_55555 . 2_55555 O2 Ca1 O5 ? 63.1(3) 59.2(3) 60.7(3) 12_55555 . 4_55555 O2 Ca1 O5 ? 124.4(3) 118.7(3) 122.0(3) 12_55555 . 6_55555 O2 Ca1 O2 ? 100.3(2) 80.7(3) 91.2(3) 6_55555 . 14_55555 O2 Ca1 O5 ? 117.1(3) 111.4(3) 114.4(3) 6_55555 . . O2 Ca1 O5 ? 119.3(3) 112.4(3) 115.9(3) 6_55555 . 2_55555 O2 Ca1 O5 ? 65.2(3) 56.7(3) 60.6(3) 6_55555 . 4_55555 O2 Ca1 O5 ? 62.2(3) 56.7(3) 59.1(3) 6_55555 . 6_55555 O2 Ca1 O5 ? 124.4(3) 118.7(3) 122.0(3) 14_55555 . . O2 Ca1 O5 ? 124.8(3) 121.5(3) 124.0(3) 14_55555 . 2_55555 O2 Ca1 O5 ? 64.2(3) 60.8(3) 62.7(3) 14_55555 . 4_55555 O2 Ca1 O5 ? 63.1(3) 59.2(3) 60.7(3) 14_55555 . 6_55555 O5 Ca1 O5 ? 108.78(19) 70.94(19) 89.84(19) . . 2_55555 O5 Ca1 O5 ? 175.6(4) 173.1(4) 174.1(4) . . 4_55555 O5 Ca1 O5 ? 108.78(19) 70.94(18) 89.84(19) . . 6_55555 O5 Ca1 O5 ? 108.78(19) 70.94(19) 89.84(19) 2_55555 . 4_55555 O5 Ca1 O5 ? 175.6(4) 173.1(4) 174.1(4) 2_55555 . 6_55555 O5 Ca1 O5 ? 108.78(19) 70.94(19) 89.84(19) 4_55555 . 6_55555 O3 Nb1 O3 ? 168.1(3) 167.6(3) 167.8(3) . . 4_56555 O3 Nb1 O3 ? 95.0(4) 92.2(4) 94.1(4) . . 5_55555 O3 Nb1 O3 ? 85.5(4) 84.7(4) 85.0(4) . . 8_45555 O3 Nb1 O4 ? 96.2(3) 95.8(3) 96.1(3) . . . O3 Nb1 O4 ? 84.9(3) 83.2(3) 84.0(3) . . 9_55455 O3 Nb1 O3 ? 85.4(4) 84.9(4) 85.2(4) 4_56555 . 5_55555 O3 Nb1 O3 ? 95.2(4) 92.1(4) 93.1(4) 4_56555 . 8_45555 O3 Nb1 O4 ? 96.2(3) 96.0(3) 96.1(3) 4_56555 . . O3 Nb1 O4 ? 84.5(3) 83.4(3) 83.9(3) 4_56555 . 9_55455 O3 Nb1 O3 ? 168.1(3) 167.6(3) 167.8(3) 5_55555 . 8_45555 O3 Nb1 O4 ? 96.0(3) 95.9(3) 96.0(3) 5_55555 . . O3 Nb1 O4 ? 84.6(3) 83.4(3) 84.2(3) 5_55555 . 9_55455 O3 Nb1 O4 ? 96.3(3) 95.8(3) 96.1(3) 8_45555 . . O3 Nb1 O4 ? 84.8(3) 83.1(3) 83.7(3) 8_45555 . 9_55455 O4 Nb1 O4 ? 179.4(3) 179.3(3) 179.3(3) . . 9_55455 O1 Nb2 O2 ? 93.6(4) 90.0(4) 92.3(4) . . . O1 Nb2 O2 ? 176.0(3) 166.0(3) 170.5(3) . . 2_55555 O1 Nb2 O3 ? 94.0(4) 92.3(4) 92.9(4) . . . O1 Nb2 O5 ? 98.4(3) 91.0(3) 94.7(3) . . . O1 Nb2 O5 ? 91.1(3) 83.6(3) 87.4(3) . . 9_55455 O2 Nb2 O2 ? 89.2(4) 86.3(4) 88.4(4) . . 2_55555 O2 Nb2 O3 ? 169.4(3) 165.9(3) 167.9(3) . . . O2 Nb2 O5 ? 93.6(3) 92.5(3) 93.2(3) . . . O2 Nb2 O5 ? 82.4(3) 81.6(3) 82.1(3) . . 9_55455 O2 Nb2 O3 ? 87.2(4) 82.1(4) 85.0(4) 2_55555 . . O2 Nb2 O5 ? 95.4(3) 93.0(3) 94.7(3) 2_55555 . . O2 Nb2 O5 ? 84.8(3) 82.6(3) 83.4(3) 2_55555 . 9_55455 O3 Nb2 O5 ? 100.2(3) 93.7(3) 97.0(3) . . . O3 Nb2 O5 ? 91.2(3) 84.0(3) 87.6(3) . . 9_55455 O5 Nb2 O5 ? 175.2(2) 174.6(3) 174.9(3) . . 9_55455 Ba2 O1 Ba2 ? 90.7(3) 88.6(3) 89.5(3) 2_65555 . 10_65455 Ba2 O1 Nb2 ? 106.1(4) 93.1(3) 100.0(3) 2_65555 . . Ba2 O1 Nb2 ? 102.5(3) 96.5(3) 98.8(3) 2_65555 . 5_55555 Ba2 O1 Nb2 ? 108.6(4) 100.4(3) 103.9(4) 10_65455 . . Ba2 O1 Nb2 ? 105.6(4) 103.3(3) 104.9(4) 10_65455 . 5_55555 Nb2 O1 Nb2 ? 146.7(5) 142.3(5) 144.8(5) . . 5_55555 Ba2 O2 Ba2 ? 73.7(2) 70.40(18) 72.40(19) 2_65555 . 10_65455 Ba2 O2 Ca1 ? 102.6(2) 84.21(17) 93.1(2) 2_65555 . . Ba2 O2 Ca1 ? 175.6(3) 162.7(3) 171.6(3) 2_65555 . 9_55455 Ba2 O2 Nb2 ? 86.8(3) 78.0(3) 82.8(3) 2_65555 . . Ba2 O2 Nb2 ? 91.5(3) 82.2(3) 87.4(3) 2_65555 . 6_55555 Ba2 O2 Ca1 ? 172.9(3) 157.9(3) 165.5(3) 10_65455 . . Ba2 O2 Ca1 ? 115.6(3) 92.4(2) 103.6(2) 10_65455 . 9_55455 Ba2 O2 Nb2 ? 96.1(3) 82.8(3) 90.2(3) 10_65455 . . Ba2 O2 Nb2 ? 100.9(3) 87.1(3) 94.8(3) 10_65455 . 6_55555 Ca1 O2 Ca1 ? 94.6(3) 86.4(3) 90.8(3) . . 9_55455 Ca1 O2 Nb2 ? 95.9(3) 77.2(3) 86.2(3) . . . Ca1 O2 Nb2 ? 94.3(3) 77.2(3) 85.5(3) . . 6_55555 Ca1 O2 Nb2 ? 98.3(4) 89.7(3) 94.7(3) 9_55455 . . Ca1 O2 Nb2 ? 97.3(4) 88.9(3) 93.9(3) 9_55455 . 6_55555 Nb2 O2 Nb2 ? 170.0(4) 149.0(4) 163.5(4) . . 6_55555 Ba2 O3 Ba2 ? 87.6(3) 86.1(3) 87.1(3) 4_56555 . 12_56455 Ba2 O3 Nb1 ? 95.0(3) 86.4(3) 90.8(3) 4_56555 . . Ba2 O3 Nb2 ? 112.7(3) 95.3(3) 105.0(3) 4_56555 . . Ba2 O3 Nb1 ? 102.2(4) 96.1(3) 99.7(3) 12_56455 . . Ba2 O3 Nb2 ? 117.8(4) 104.8(3) 110.6(3) 12_56455 . . Nb1 O3 Nb2 ? 145.8(5) 140.0(5) 144.3(5) . . . Ba2 O4 Ba2 ? 174.9(2) 174.5(3) 174.7(2) . . 4_56555 Ba2 O4 Nb1 ? 94.8(3) 87.3(2) 89.7(2) . . . Ba2 O4 Nb1 ? 91.9(3) 85.2(2) 87.5(2) . . 9_55555 Ba2 O4 Nb1 ? 94.9(3) 87.2(2) 92.1(3) 4_56555 . . Ba2 O4 Nb1 ? 91.8(3) 85.3(2) 89.6(2) 4_56555 . 9_55555 Nb1 O4 Nb1 ? 166.2(3) 166.1(3) 166.2(3) . . 9_55555 Ba2 O5 Ba2 ? 162.9(2) 156.6(2) 158.6(2) 2_65555 . 4_56555 Ba2 O5 Ca1 ? 114.0(2) 92.39(17) 103.71(19) 2_65555 . . Ba2 O5 Nb2 ? 103.8(4) 80.1(2) 92.2(3) 2_65555 . . Ba2 O5 Nb2 ? 101.3(3) 76.2(2) 88.7(3) 2_65555 . 9_55555 Ba2 O5 Ca1 ? 105.9(2) 87.56(17) 97.14(19) 4_56555 . . Ba2 O5 Nb2 ? 104.1(3) 77.1(2) 90.1(3) 4_56555 . . Ba2 O5 Nb2 ? 98.9(3) 74.70(19) 86.7(2) 4_56555 . 9_55555 Ca1 O5 Ba1 ? 0.0(5) 0.0(5) 0.0(5) . . . Ca1 O5 Nb2 ? 96.9(3) 92.9(3) 94.9(3) . . . Ca1 O5 Nb2 ? 90.3(3) 86.1(3) 88.7(3) . . 9_55555 Nb2 O5 Nb2 ? 177.5(3) 151.7(3) 164.6(3) . . 9_55555