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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 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 may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 19/04/2006' _journal_date_recd_electronic 2006-05-02 _journal_date_accepted 2007-01-16 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2007 _journal_volume 63 _journal_issue 2 _journal_page_first 183 _journal_page_last 189 _journal_paper_doi https://doi.org/10.1107/S0108768107002340 _journal_paper_category FA _journal_coeditor_code CK5021 _publ_contact_author_name 'van Smaalen, Sander' _publ_contact_author_address ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; _publ_contact_author_email smash@uni-bayreuth.de _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ; Superspace description of the crystal structures of Ca~n~(Nb,Ti)~n~O~(3n+2)~ (n=5 and 6) ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Guevarra, Jonathan' ;Laboratory of Crystallography University of Bayreuth Universitatsstrasse 30 D-95440 Bayreuth Germany ; 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth Universitatsstrasse 30 D-95440 Bayreuth Germany ; 'Schonleber, Andreas' ;Laboratory of Crystallography University of Bayreuth Universitatsstrasse 30 D-95440 Bayreuth Germany ; 'Lichtenberg, Frank' ; Institute of Physics University of Augsburg Universitatsstrasse 1 D-86135 Augsburg Germany ; data_Ca5_Nb4_Ti_O17 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca3.333 Nb2.666 O11.333 Ti0.667' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 594.5 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C'21/d(\s~1~\s~2~0)-10' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,1/2-x4 3 1/4-x1,-x2,1/2+x3,1/4-x4 4 x1,1/2+x2,1/2-x3,x4 5 1/2+x1,x2,x3,1/2+x4 6 1/2-x1,-x2,-x3,-x4 7 3/4-x1,-x2,1/2+x3,3/4-x4 8 1/2+x1,1/2+x2,1/2-x3,1/2+x4 9 3/4+x1,1/2+x2,x3,1/4+x4 10 3/4-x1,1/2-x2,-x3,3/4-x4 11 -x1,1/2-x2,1/2+x3,1/2-x4 12 3/4+x1,x2,1/2-x3,1/4+x4 13 1/4+x1,1/2+x2,x3,3/4+x4 14 1/4-x1,1/2-x2,-x3,1/4-x4 15 1/2-x1,1/2-x2,1/2+x3,-x4 16 1/4+x1,x2,1/2-x3,3/4+x4 _cell_length_a 7.6889(3) _cell_length_b 5.3381(3) _cell_length_c 5.47630(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 89.921(4) _cell_volume 224.770(16) _cell_formula_units_Z 1 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.08333 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.3908 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 282 _exptl_absorpt_coefficient_mu 5.867 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 3231 _reflns_number_gt 2731 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_gt 0.0600 _refine_ls_wR_factor_ref 0.0614 _refine_ls_goodness_of_fit_ref 2.63 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3231 _refine_ls_number_parameters 146 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0048 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 3.02 _refine_diff_density_min -2.65 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _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' 246 212 0.047 Sat1 '1st-order satellites' 565 465 0.044 Sat2 '2nd-order satellites' 499 463 0.047 Sat3 '3rd-order satellites' 578 448 0.046 Sat4 '4th-order satellites' 509 479 0.056 Sat5 '5th-order satellites' 578 431 0.057 Sat6 '6th-order satellites' 256 233 0.061 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' Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ti 0.278 0.446 '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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_disorder_assembly _atom_site_disorder_group Ca Ca1 -0.00010(10) -0.03459(17) 0.00495(14) 0.0107(3) Uani d . 0.125 . . Ca Ca2 0.00186(16) 0.3304(2) -0.0818(2) 0.0087(3) Uani d . 0.0417 . . Ca Ca3 -0.00721(17) -0.2504(3) 0.0136(3) 0.0159(4) Uani d . 0.0417 . . Nb Nb11 0.25 0 0.5 0.00382(16) Uani d . 0.167(7) . . Ti Ti11 0.25 0 0.5 0.00382(16) Uani d . 0.041(7) . . Nb Nb12 0.25 0 0.5 0.00382(16) Uani d . 0.144(7) . . Ti Ti12 0.25 0 0.5 0.00382(16) Uani d . 0.022(7) . . Nb Nb13 0.25 0 0.5 0.00382(16) Uani d . 0.078(7) . . Ti Ti13 0.25 0 0.5 0.00382(16) Uani d . 0.005(7) . . Nb Nb21 0.75 0 0.5 0.00388(16) Uani d . 0.172(7) . . Ti Ti21 0.75 0 0.5 0.00388(16) Uani d . 0.036(7) . . Nb Nb22 0.75 0 0.5 0.00388(16) Uani d . 0.148(15) . . Ti Ti22 0.75 0 0.5 0.00388(16) Uani d . 0.019(15) . . Nb Nb23 0.75 0 0.5 0.00388(16) Uani d . 0.079(15) . . Ti Ti23 0.75 0 0.5 0.00388(16) Uani d . 0.004(15) . . O O1 -0.0001(2) 0.0137(3) 0.5794(4) 0.0069(6) Uani d . 0.2083 . . O O2 0.2145(2) 0.2118(3) 0.2060(3) 0.0073(5) Uani d . 0.25 . . O O3 0.7864(2) 0.1989(3) 0.1976(4) 0.0077(5) Uani d . 0.25 . . 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 Ca1 0.0094(5) 0.0123(4) 0.0105(5) 0.0001(3) -0.0003(3) -0.0032(3) Ca Ca2 0.0057(6) 0.0117(6) 0.0088(6) -0.0006(5) -0.0002(6) -0.0013(5) Ca Ca3 0.0081(6) 0.0280(8) 0.0115(7) 0.0003(6) -0.0002(6) -0.0044(6) Ca Nb11 0.0032(3) 0.0041(3) 0.0042(3) 0.0001(2) -0.00012(14) 0.00052(14) Nb Ti11 0.0032(3) 0.0041(3) 0.0042(3) 0.0001(2) -0.00012(14) 0.00052(14) Ti Nb12 0.0032(3) 0.0041(3) 0.0042(3) 0.0001(2) -0.00012(14) 0.00052(14) Nb Ti12 0.0032(3) 0.0041(3) 0.0042(3) 0.0001(2) -0.00012(14) 0.00052(14) Ti Nb13 0.0032(3) 0.0041(3) 0.0042(3) 0.0001(2) -0.00012(14) 0.00052(14) Nb Ti13 0.0032(3) 0.0041(3) 0.0042(3) 0.0001(2) -0.00012(14) 0.00052(14) Ti Nb21 0.0032(3) 0.0043(3) 0.0042(3) -0.0005(2) 0.00000(14) 0.00025(13) Nb Ti21 0.0032(3) 0.0043(3) 0.0042(3) -0.0005(2) 0.00000(14) 0.00025(13) Ti Nb22 0.0032(3) 0.0043(3) 0.0042(3) -0.0005(2) 0.00000(14) 0.00025(13) Nb Ti22 0.0032(3) 0.0043(3) 0.0042(3) -0.0005(2) 0.00000(14) 0.00025(13) Ti Nb23 0.0032(3) 0.0043(3) 0.0042(3) -0.0005(2) 0.00000(14) 0.00025(13) Nb Ti23 0.0032(3) 0.0043(3) 0.0042(3) -0.0005(2) 0.00000(14) 0.00025(13) Ti O1 0.0046(10) 0.0096(11) 0.0065(10) 0.0000(8) 0.0003(7) 0.0010(7) O O2 0.0077(9) 0.0072(9) 0.0070(8) -0.0006(7) -0.0011(7) 0.0021(7) O O3 0.0088(9) 0.0062(9) 0.0081(9) 0.0002(7) 0.0008(7) 0.0020(7) 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 0.00000 0.08333 0.00000 2 0.00000 0.16666 0.00000 3 0.00000 0.24999 0.00000 4 0.00000 0.33332 0.00000 5 0.00000 0.41665 0.00000 6 0.00000 0.49998 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Nb11x1 Nb11 x 1 Nb11y1 Nb11 y 1 Nb11z1 Nb11 z 1 Nb11x2 Nb11 x 2 Nb11y2 Nb11 y 2 Nb11z2 Nb11 z 2 Nb11x3 Nb11 x 3 Nb11y3 Nb11 y 3 Nb11z3 Nb11 z 3 Nb11x4 Nb11 x 4 Nb11y4 Nb11 y 4 Nb11z4 Nb11 z 4 Nb11x5 Nb11 x 5 Nb11y5 Nb11 y 5 Nb11z5 Nb11 z 5 Nb11x6 Nb11 x 6 Nb11y6 Nb11 y 6 Nb11z6 Nb11 z 6 Ti11x1 Ti11 x 1 Ti11y1 Ti11 y 1 Ti11z1 Ti11 z 1 Ti11x2 Ti11 x 2 Ti11y2 Ti11 y 2 Ti11z2 Ti11 z 2 Ti11x3 Ti11 x 3 Ti11y3 Ti11 y 3 Ti11z3 Ti11 z 3 Ti11x4 Ti11 x 4 Ti11y4 Ti11 y 4 Ti11z4 Ti11 z 4 Ti11x5 Ti11 x 5 Ti11y5 Ti11 y 5 Ti11z5 Ti11 z 5 Ti11x6 Ti11 x 6 Ti11y6 Ti11 y 6 Ti11z6 Ti11 z 6 Nb12x1 Nb12 x 1 Nb12y1 Nb12 y 1 Nb12z1 Nb12 z 1 Nb12x2 Nb12 x 2 Nb12y2 Nb12 y 2 Nb12z2 Nb12 z 2 Nb12x3 Nb12 x 3 Nb12y3 Nb12 y 3 Nb12z3 Nb12 z 3 Nb12x4 Nb12 x 4 Nb12y4 Nb12 y 4 Nb12z4 Nb12 z 4 Nb12x5 Nb12 x 5 Nb12y5 Nb12 y 5 Nb12z5 Nb12 z 5 Nb12x6 Nb12 x 6 Nb12y6 Nb12 y 6 Nb12z6 Nb12 z 6 Ti12x1 Ti12 x 1 Ti12y1 Ti12 y 1 Ti12z1 Ti12 z 1 Ti12x2 Ti12 x 2 Ti12y2 Ti12 y 2 Ti12z2 Ti12 z 2 Ti12x3 Ti12 x 3 Ti12y3 Ti12 y 3 Ti12z3 Ti12 z 3 Ti12x4 Ti12 x 4 Ti12y4 Ti12 y 4 Ti12z4 Ti12 z 4 Ti12x5 Ti12 x 5 Ti12y5 Ti12 y 5 Ti12z5 Ti12 z 5 Ti12x6 Ti12 x 6 Ti12y6 Ti12 y 6 Ti12z6 Ti12 z 6 Nb13x1 Nb13 x 1 Nb13y1 Nb13 y 1 Nb13z1 Nb13 z 1 Nb13x2 Nb13 x 2 Nb13y2 Nb13 y 2 Nb13z2 Nb13 z 2 Nb13x3 Nb13 x 3 Nb13y3 Nb13 y 3 Nb13z3 Nb13 z 3 Nb13x4 Nb13 x 4 Nb13y4 Nb13 y 4 Nb13z4 Nb13 z 4 Nb13x5 Nb13 x 5 Nb13y5 Nb13 y 5 Nb13z5 Nb13 z 5 Nb13x6 Nb13 x 6 Nb13y6 Nb13 y 6 Nb13z6 Nb13 z 6 Ti13x1 Ti13 x 1 Ti13y1 Ti13 y 1 Ti13z1 Ti13 z 1 Ti13x2 Ti13 x 2 Ti13y2 Ti13 y 2 Ti13z2 Ti13 z 2 Ti13x3 Ti13 x 3 Ti13y3 Ti13 y 3 Ti13z3 Ti13 z 3 Ti13x4 Ti13 x 4 Ti13y4 Ti13 y 4 Ti13z4 Ti13 z 4 Ti13x5 Ti13 x 5 Ti13y5 Ti13 y 5 Ti13z5 Ti13 z 5 Ti13x6 Ti13 x 6 Ti13y6 Ti13 y 6 Ti13z6 Ti13 z 6 Nb21x1 Nb21 x 1 Nb21y1 Nb21 y 1 Nb21z1 Nb21 z 1 Nb21x2 Nb21 x 2 Nb21y2 Nb21 y 2 Nb21z2 Nb21 z 2 Nb21x3 Nb21 x 3 Nb21y3 Nb21 y 3 Nb21z3 Nb21 z 3 Nb21x4 Nb21 x 4 Nb21y4 Nb21 y 4 Nb21z4 Nb21 z 4 Nb21x5 Nb21 x 5 Nb21y5 Nb21 y 5 Nb21z5 Nb21 z 5 Nb21x6 Nb21 x 6 Nb21y6 Nb21 y 6 Nb21z6 Nb21 z 6 Ti21x1 Ti21 x 1 Ti21y1 Ti21 y 1 Ti21z1 Ti21 z 1 Ti21x2 Ti21 x 2 Ti21y2 Ti21 y 2 Ti21z2 Ti21 z 2 Ti21x3 Ti21 x 3 Ti21y3 Ti21 y 3 Ti21z3 Ti21 z 3 Ti21x4 Ti21 x 4 Ti21y4 Ti21 y 4 Ti21z4 Ti21 z 4 Ti21x5 Ti21 x 5 Ti21y5 Ti21 y 5 Ti21z5 Ti21 z 5 Ti21x6 Ti21 x 6 Ti21y6 Ti21 y 6 Ti21z6 Ti21 z 6 Nb22x1 Nb22 x 1 Nb22y1 Nb22 y 1 Nb22z1 Nb22 z 1 Nb22x2 Nb22 x 2 Nb22y2 Nb22 y 2 Nb22z2 Nb22 z 2 Nb22x3 Nb22 x 3 Nb22y3 Nb22 y 3 Nb22z3 Nb22 z 3 Nb22x4 Nb22 x 4 Nb22y4 Nb22 y 4 Nb22z4 Nb22 z 4 Nb22x5 Nb22 x 5 Nb22y5 Nb22 y 5 Nb22z5 Nb22 z 5 Nb22x6 Nb22 x 6 Nb22y6 Nb22 y 6 Nb22z6 Nb22 z 6 Ti22x1 Ti22 x 1 Ti22y1 Ti22 y 1 Ti22z1 Ti22 z 1 Ti22x2 Ti22 x 2 Ti22y2 Ti22 y 2 Ti22z2 Ti22 z 2 Ti22x3 Ti22 x 3 Ti22y3 Ti22 y 3 Ti22z3 Ti22 z 3 Ti22x4 Ti22 x 4 Ti22y4 Ti22 y 4 Ti22z4 Ti22 z 4 Ti22x5 Ti22 x 5 Ti22y5 Ti22 y 5 Ti22z5 Ti22 z 5 Ti22x6 Ti22 x 6 Ti22y6 Ti22 y 6 Ti22z6 Ti22 z 6 Nb23x1 Nb23 x 1 Nb23y1 Nb23 y 1 Nb23z1 Nb23 z 1 Nb23x2 Nb23 x 2 Nb23y2 Nb23 y 2 Nb23z2 Nb23 z 2 Nb23x3 Nb23 x 3 Nb23y3 Nb23 y 3 Nb23z3 Nb23 z 3 Nb23x4 Nb23 x 4 Nb23y4 Nb23 y 4 Nb23z4 Nb23 z 4 Nb23x5 Nb23 x 5 Nb23y5 Nb23 y 5 Nb23z5 Nb23 z 5 Nb23x6 Nb23 x 6 Nb23y6 Nb23 y 6 Nb23z6 Nb23 z 6 Ti23x1 Ti23 x 1 Ti23y1 Ti23 y 1 Ti23z1 Ti23 z 1 Ti23x2 Ti23 x 2 Ti23y2 Ti23 y 2 Ti23z2 Ti23 z 2 Ti23x3 Ti23 x 3 Ti23y3 Ti23 y 3 Ti23z3 Ti23 z 3 Ti23x4 Ti23 x 4 Ti23y4 Ti23 y 4 Ti23z4 Ti23 z 4 Ti23x5 Ti23 x 5 Ti23y5 Ti23 y 5 Ti23z5 Ti23 z 5 Ti23x6 Ti23 x 6 Ti23y6 Ti23 y 6 Ti23z6 Ti23 z 6 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 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 -0.00027(12) 0.00099(12) Ca1y1 0.00212(16) 0.02237(16) Ca1z1 0.0009(2) 0.00112(15) Nb11x1 0 -0.00370(14) Nb11y1 0 0.1230(2) Nb11z1 0 -0.0441(2) Nb11x2 0 0 Nb11y2 0 0 Nb11z2 0 0 Nb11x3 0 0 Nb11y3 0 0 Nb11z3 0 0 Nb11x4 0 0 Nb11y4 0 0 Nb11z4 0 0 Nb11x5 0 0 Nb11y5 0 0 Nb11z5 0 0 Nb11x6 0 0.00245(8) Nb11y6 0 0.01122(11) Nb11z6 0 0.01475(13) Ti11x1 0 -0.00370(14) Ti11y1 0 0.1230(2) Ti11z1 0 -0.0441(2) Ti11x2 0 0 Ti11y2 0 0 Ti11z2 0 0 Ti11x3 0 0 Ti11y3 0 0 Ti11z3 0 0 Ti11x4 0 0 Ti11y4 0 0 Ti11z4 0 0 Ti11x5 0 0 Ti11y5 0 0 Ti11z5 0 0 Ti11x6 0 0.00245(8) Ti11y6 0 0.01122(11) Ti11z6 0 0.01475(13) Nb12x1 0 -0.00369(14) Nb12y1 0 0.1230(2) Nb12z1 0 -0.0441(2) Nb12x2 0 0 Nb12y2 0 0 Nb12z2 0 0 Nb12x3 0 0 Nb12y3 0 0 Nb12z3 0 0 Nb12x4 0 0 Nb12y4 0 0 Nb12z4 0 0 Nb12x5 0 0 Nb12y5 0 0 Nb12z5 0 0 Nb12x6 0 0.00245(8) Nb12y6 0 0.01122(11) Nb12z6 0 0.01475(13) Ti12x1 0 -0.00369(14) Ti12y1 0 0.1230(2) Ti12z1 0 -0.0441(2) Ti12x2 0 0 Ti12y2 0 0 Ti12z2 0 0 Ti12x3 0 0 Ti12y3 0 0 Ti12z3 0 0 Ti12x4 0 0 Ti12y4 0 0 Ti12z4 0 0 Ti12x5 0 0 Ti12y5 0 0 Ti12z5 0 0 Ti12x6 0 0.00245(8) Ti12y6 0 0.01122(11) Ti12z6 0 0.01475(13) Nb13x1 0 -0.00369(14) Nb13y1 0 0.1230(2) Nb13z1 0 -0.0441(2) Nb13x2 0 0 Nb13y2 0 0 Nb13z2 0 0 Nb13x3 0 0 Nb13y3 0 0 Nb13z3 0 0 Nb13x4 0 0 Nb13y4 0 0 Nb13z4 0 0 Nb13x5 0 0 Nb13y5 0 0 Nb13z5 0 0 Nb13x6 0 0.00245(8) Nb13y6 0 0.01122(11) Nb13z6 0 0.01475(13) Ti13x1 0 -0.00369(14) Ti13y1 0 0.1230(2) Ti13z1 0 -0.0441(2) Ti13x2 0 0 Ti13y2 0 0 Ti13z2 0 0 Ti13x3 0 0 Ti13y3 0 0 Ti13z3 0 0 Ti13x4 0 0 Ti13y4 0 0 Ti13z4 0 0 Ti13x5 0 0 Ti13y5 0 0 Ti13z5 0 0 Ti13x6 0 0.00245(8) Ti13y6 0 0.01122(11) Ti13z6 0 0.01475(13) Nb21x1 0 0.01104(14) Nb21y1 0 0.1349(2) Nb21z1 0 -0.0506(2) Nb21x2 0 0 Nb21y2 0 0 Nb21z2 0 0 Nb21x3 0 0 Nb21y3 0 0 Nb21z3 0 0 Nb21x4 0 0 Nb21y4 0 0 Nb21z4 0 0 Nb21x5 0 0 Nb21y5 0 0 Nb21z5 0 0 Nb21x6 0 -0.00387(8) Nb21y6 0 0.01223(11) Nb21z6 0 0.01510(13) Ti21x1 0 0.01104(14) Ti21y1 0 0.1349(2) Ti21z1 0 -0.0506(2) Ti21x2 0 0 Ti21y2 0 0 Ti21z2 0 0 Ti21x3 0 0 Ti21y3 0 0 Ti21z3 0 0 Ti21x4 0 0 Ti21y4 0 0 Ti21z4 0 0 Ti21x5 0 0 Ti21y5 0 0 Ti21z5 0 0 Ti21x6 0 -0.00387(8) Ti21y6 0 0.01223(11) Ti21z6 0 0.01510(13) Nb22x1 0 0.01104(14) Nb22y1 0 0.1349(2) Nb22z1 0 -0.0506(2) Nb22x2 0 0 Nb22y2 0 0 Nb22z2 0 0 Nb22x3 0 0 Nb22y3 0 0 Nb22z3 0 0 Nb22x4 0 0 Nb22y4 0 0 Nb22z4 0 0 Nb22x5 0 0 Nb22y5 0 0 Nb22z5 0 0 Nb22x6 0 -0.00387(8) Nb22y6 0 0.01223(11) Nb22z6 0 0.01510(13) Ti22x1 0 0.01104(14) Ti22y1 0 0.1349(2) Ti22z1 0 -0.0506(2) Ti22x2 0 0 Ti22y2 0 0 Ti22z2 0 0 Ti22x3 0 0 Ti22y3 0 0 Ti22z3 0 0 Ti22x4 0 0 Ti22y4 0 0 Ti22z4 0 0 Ti22x5 0 0 Ti22y5 0 0 Ti22z5 0 0 Ti22x6 0 -0.00387(8) Ti22y6 0 0.01223(11) Ti22z6 0 0.01510(13) Nb23x1 0 0.01104(14) Nb23y1 0 0.1349(2) Nb23z1 0 -0.0506(2) Nb23x2 0 0 Nb23y2 0 0 Nb23z2 0 0 Nb23x3 0 0 Nb23y3 0 0 Nb23z3 0 0 Nb23x4 0 0 Nb23y4 0 0 Nb23z4 0 0 Nb23x5 0 0 Nb23y5 0 0 Nb23z5 0 0 Nb23x6 0 -0.00387(8) Nb23y6 0 0.01223(11) Nb23z6 0 0.01510(13) Ti23x1 0 0.01104(14) Ti23y1 0 0.1349(2) Ti23z1 0 -0.0506(2) Ti23x2 0 0 Ti23y2 0 0 Ti23z2 0 0 Ti23x3 0 0 Ti23y3 0 0 Ti23z3 0 0 Ti23x4 0 0 Ti23y4 0 0 Ti23z4 0 0 Ti23x5 0 0 Ti23y5 0 0 Ti23z5 0 0 Ti23x6 0 -0.00387(8) Ti23y6 0 0.01223(11) Ti23z6 0 0.01510(13) O1x1 -0.0001(3) 0.0003(3) O1y1 0.0116(4) 0.0052(4) O1z1 -0.0037(4) -0.0052(3) O1x2 0.0004(4) -0.0006(3) O1y2 -0.0028(5) -0.0078(4) O1z2 0.0025(6) 0.0020(4) O2x1 -0.0070(2) 0.0029(2) O2y1 -0.0099(3) 0.0229(3) O2z1 0.0021(3) 0.0023(4) O2x2 0.0029(3) 0.0084(3) O2y2 0.0051(4) -0.0103(4) O2z2 0.0008(4) -0.0060(5) O2x3 0 -0.0045(4) O2y3 0 0.0033(5) O2z3 0 0.0048(6) O3x1 0.0037(3) 0.0001(2) O3y1 0.0037(4) 0.0188(4) O3z1 0.0094(4) 0.0001(4) O3x2 -0.0019(3) -0.0107(3) O3y2 0.0019(4) -0.0077(4) O3z2 0.0000(5) -0.0058(5) O3x3 0 0.0055(4) O3y3 0 0.0029(5) O3z3 0 0.0043(6) 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 Ca1U111 Ca1 U11 1 Ca1U221 Ca1 U22 1 Ca1U331 Ca1 U33 1 Ca1U121 Ca1 U12 1 Ca1U131 Ca1 U13 1 Ca1U231 Ca1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ca1U111 -0.0001(4) 0.0025(3) Ca1U221 -0.0022(5) 0.0042(4) Ca1U331 -0.0011(5) 0.0032(4) Ca1U121 -0.0004(4) 0.0000(3) Ca1U131 0.0004(5) -0.0003(4) Ca1U231 0.0013(5) -0.0015(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ca1 0 0.125 Ca2 0.11083(2) 0.0417 Ca3 -0.10416(2) 0.0417 Nb11 0 0.0417 Ti11 0 0.0417 Nb12 0.0417 0.0417 Ti12 0.0417 0.0417 Nb13 0.0833 0.0417 Ti13 0.0833 0.0417 Nb21 0 0.0417 Ti21 0 0.0417 Nb22 0.0417 0.0417 Ti22 0.0417 0.0417 Nb23 0.0833 0.0417 Ti23 0.0833 0.0417 O1 0 0.2083 O2 0 0.25 O3 0 0.25 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ca1 O1 . 1_554 yes 2.36(3) 2.36(3) 2.36(3) Ca1 O2 . . yes 2.37(3) 2.37(3) 2.37(3) Ca1 O2 . 6_555 yes 2.68(3) 2.68(3) 2.68(3) Ca1 O3 . 1_455 yes 2.36(3) 2.36(3) 2.36(3) Ca1 O3 . 6_555 yes 2.66(3) 2.66(3) 2.66(3) # Ca1 O11 . 8_445 yes 2.38(2) 2.38(2) 2.38(2) # Ca1 O11 . 8_455 yes 2.97(2) 2.97(2) 2.97(2) # Ca1 O21 . 8_445 yes 2.64(3) 2.64(3) 2.64(3) # Ca1 O31 . 8_345 yes 2.65(3) 2.65(3) 2.65(3) Ca2 O1 . 1_554 yes 2.54(2) 2.54(2) 2.54(2) Ca2 O2 . . yes 2.36(3) 2.36(3) 2.36(3) Ca2 O2 . 3_564 yes 2.46(3) 2.46(3) 2.46(3) Ca2 O3 . 1_455 yes 2.31(3) 2.31(3) 2.31(3) # Ca2 O21 . 5_455 yes 2.45(2) 2.45(2) 2.45(2) # Ca2 O21 . 7_564 yes 2.444(18) 2.444(18) 2.444(18) # Ca2 O31 . 7_564 yes 2.470(17) 2.470(17) 2.470(17) Ca3 O1 . 1_554 yes 2.65(2) 2.65(2) 2.65(2) Ca3 O2 . 6_555 yes 2.50(3) 2.50(3) 2.50(3) Ca3 O3 . 1_455 yes 2.95(3) 2.95(3) 2.95(3) Ca3 O3 . 6_555 yes 2.39(3) 2.39(3) 2.39(3) # Ca3 O21 . 8_445 yes 2.384(19) 2.384(19) 2.384(19) # Ca3 O31 . 2_655 yes 2.428(18) 2.428(18) 2.428(18) # Ca3 O31 . 8_345 yes 2.446(18) 2.446(18) 2.446(18) Nb11 O1 . . yes 1.97(3) 1.97(3) 1.97(3) Nb11 O1 . 6_556 yes 1.97(3) 1.97(3) 1.97(3) Nb11 O2 . . yes 1.96(3) 1.96(3) 1.96(3) Nb11 O2 . 6_556 yes 1.96(3) 1.96(3) 1.96(3) # Nb11 O21 . 7_565 yes 1.98(3) 1.98(3) 1.98(3) # Nb11 O21 . 8_445 yes 1.98(3) 1.98(3) 1.98(3) Ti11 O1 . . yes 1.97(3) 1.97(3) 1.97(3) Ti11 O1 . 6_556 yes 1.97(3) 1.97(3) 1.97(3) Ti11 O2 . . yes 1.96(3) 1.96(3) 1.96(3) Ti11 O2 . 6_556 yes 1.96(3) 1.96(3) 1.96(3) # Ti11 O21 . 7_565 yes 1.98(3) 1.98(3) 1.98(3) # Ti11 O21 . 8_445 yes 1.98(3) 1.98(3) 1.98(3) Nb12 O2 . 7_565 yes 1.84(3) 1.84(3) 1.84(3) Nb12 O2 . 4_555 yes 2.16(3) 2.16(3) 2.16(3) # Nb12 O11 . . yes 1.98(3) 1.98(3) 1.98(3) # Nb12 O11 . 2_666 yes 2.00(3) 2.00(3) 2.00(3) # Nb12 O21 . . yes 1.90(4) 1.90(4) 1.90(4) # Nb12 O21 . 2_666 yes 2.08(3) 2.08(3) 2.08(3) Ti12 O2 . 7_565 yes 1.84(3) 1.84(3) 1.84(3) Ti12 O2 . 4_555 yes 2.16(3) 2.16(3) 2.16(3) # Ti12 O11 . . yes 1.98(2) 1.98(2) 1.98(2) # Ti12 O11 . 2_666 yes 2.00(2) 2.00(2) 2.00(2) # Ti12 O21 . . yes 1.90(4) 1.90(4) 1.90(4) # Ti12 O21 . 2_666 yes 2.08(3) 2.08(3) 2.08(3) Nb13 O1 . . yes 1.99(2) 1.99(2) 1.99(2) Nb13 O1 . 6_556 yes 2.00(2) 2.00(2) 2.00(2) Nb13 O2 . . yes 1.84(3) 1.84(3) 1.84(3) Nb13 O2 . 6_556 yes 2.23(3) 2.23(3) 2.23(3) # Nb13 O21 . 7_565 yes 1.83(2) 1.83(2) 1.83(2) # Nb13 O21 . 8_445 yes 2.11(4) 2.11(4) 2.11(4) Ti13 O1 . . yes 1.99(2) 1.99(2) 1.99(2) Ti13 O1 . 6_556 yes 2.00(2) 2.00(2) 2.00(2) Ti13 O2 . . yes 1.84(3) 1.84(3) 1.84(3) Ti13 O2 . 6_556 yes 2.23(3) 2.23(3) 2.23(3) # Ti13 O21 . 7_565 yes 1.83(2) 1.83(2) 1.83(2) # Ti13 O21 . 8_445 yes 2.11(4) 2.11(4) 2.11(4) Nb21 O1 . 1_655 yes 1.98(3) 1.98(3) 1.98(3) Nb21 O1 . 6_556 yes 1.98(3) 1.98(3) 1.98(3) Nb21 O3 . . yes 1.96(3) 1.96(3) 1.96(3) Nb21 O3 . 6_656 yes 1.96(3) 1.96(3) 1.96(3) # Nb21 O31 . 7_665 yes 1.99(3) 1.99(3) 1.99(3) # Nb21 O31 . 8_445 yes 1.99(3) 1.99(3) 1.99(3) Ti21 O1 . 1_655 yes 1.98(3) 1.98(3) 1.98(3) Ti21 O1 . 6_556 yes 1.98(3) 1.98(3) 1.98(3) Ti21 O3 . . yes 1.96(3) 1.96(3) 1.96(3) Ti21 O3 . 6_656 yes 1.96(3) 1.96(3) 1.96(3) # Ti21 O31 . 7_665 yes 1.99(3) 1.99(3) 1.99(3) # Ti21 O31 . 8_445 yes 1.99(3) 1.99(3) 1.99(3) Nb22 O3 . 7_665 yes 1.85(3) 1.85(3) 1.85(3) Nb22 O3 . 4_555 yes 2.17(3) 2.17(3) 2.17(3) # Nb22 O11 . 1_655 yes 1.97(2) 1.97(2) 1.97(2) # Nb22 O11 . 2_666 yes 2.00(2) 2.00(2) 2.00(2) # Nb22 O31 . . yes 1.90(4) 1.90(4) 1.90(4) # Nb22 O31 . 2_766 yes 2.09(3) 2.09(3) 2.09(3) Ti22 O3 . 7_665 yes 1.85(3) 1.85(3) 1.85(3) Ti22 O3 . 4_555 yes 2.17(3) 2.17(3) 2.17(3) # Ti22 O11 . 1_655 yes 1.97(2) 1.97(2) 1.97(2) # Ti22 O11 . 2_666 yes 2.00(2) 2.00(2) 2.00(2) # Ti22 O31 . . yes 1.90(4) 1.90(4) 1.90(4) # Ti22 O31 . 2_766 yes 2.09(3) 2.09(3) 2.09(3) Nb23 O1 . 1_655 yes 1.98(2) 1.98(2) 1.98(2) Nb23 O1 . 6_556 yes 2.02(2) 2.02(2) 2.02(2) Nb23 O3 . . yes 1.79(3) 1.79(3) 1.79(3) Nb23 O3 . 6_656 yes 2.26(3) 2.26(3) 2.26(3) # Nb23 O31 . 7_665 yes 1.850(18) 1.850(18) 1.850(18) # Nb23 O31 . 8_445 yes 2.15(4) 2.15(4) 2.15(4) Ti23 O1 . 1_655 yes 1.98(2) 1.98(2) 1.98(2) Ti23 O1 . 6_556 yes 2.02(2) 2.02(2) 2.02(2) Ti23 O3 . . yes 1.79(3) 1.79(3) 1.79(3) Ti23 O3 . 6_656 yes 2.26(3) 2.26(3) 2.26(3) # Ti23 O31 . 7_665 yes 1.850(18) 1.850(18) 1.850(18) # Ti23 O31 . 8_445 yes 2.15(4) 2.15(4) 2.15(4) O1 O2 . . yes 2.96(4) 2.77(4) 2.84(4) O1 O2 . 6_556 yes 2.83(3) 2.75(3) 2.79(4) O1 O3 . 1_455 yes 2.92(4) 2.78(4) 2.83(4) O1 O3 . 6_556 yes 2.84(3) 2.74(4) 2.79(4) # O1 Ca11 . 8_445 yes 3.17(3) 2.83(2) 3.00(2) # O1 Ca11 . 8_455 yes 2.52(3) 2.43(2) 2.48(2) # O1 O21 . 7_565 yes 2.77(4) 2.72(4) 2.75(4) # O1 O21 . 8_445 yes 2.84(3) 2.78(4) 2.81(4) # O1 O31 . 7_565 yes 2.78(3) 2.73(4) 2.76(4) # O1 O31 . 8_345 yes 2.90(3) 2.79(4) 2.84(4) # O2 Ca11 . 8_455 yes 2.70(3) 2.53(3) 2.61(3) # O2 O11 . 7_564 yes 2.90(3) 2.73(4) 2.81(4) # O2 O11 . 8_455 yes 2.81(4) 2.79(4) 2.80(4) # O2 O21 . 5_455 yes 2.97(3) 2.97(3) 2.97(3) # O2 O21 . 7_564 yes 2.91(5) 2.84(4) 2.87(4) # O2 O21 . 7_565 yes 2.83(4) 2.73(4) 2.78(4) # O2 O21 . 8_445 yes 2.98(5) 2.74(4) 2.83(4) # O2 O21 . 8_455 yes 2.74(4) 2.74(5) 2.74(4) # O3 Ca11 . 8_555 yes 2.72(3) 2.56(3) 2.64(3) # O3 O11 . 7_564 yes 2.90(3) 2.72(4) 2.81(4) # O3 O11 . 8_555 yes 2.83(4) 2.79(4) 2.81(4) # O3 O21 . 5_555 yes 2.88(3) 2.88(3) 2.88(3) # O3 O31 . 7_664 yes 2.93(5) 2.86(4) 2.89(4) # O3 O31 . 7_665 yes 2.84(4) 2.80(5) 2.81(4) # O3 O31 . 8_445 yes 2.90(3) 2.75(4) 2.83(4) # O3 O31 . 8_455 yes 2.77(4) 2.71(5) 2.74(4) # Ca11 O11 . 1_554 yes 2.38(2) 2.37(2) 2.37(2) # Ca11 O21 . . yes 2.42(3) 2.34(4) 2.38(3) # Ca11 O21 . 2_665 yes 2.73(3) 2.53(4) 2.63(3) # Ca11 O31 . 1_455 yes 2.40(3) 2.31(4) 2.36(3) # Ca11 O31 . 2_665 yes 2.73(3) 2.50(4) 2.61(3) # O11 O21 . . yes 2.88(5) 2.74(4) 2.81(4) # O11 O21 . 2_666 yes 2.81(4) 2.77(4) 2.79(4) # O11 O31 . 1_455 yes 2.88(4) 2.74(4) 2.81(4) # O11 O31 . 2_666 yes 2.79(4) 2.77(4) 2.78(4) data_Ca6_Nb_6_Ti6_O20 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca3.429 Nb2.606 O11.429 Ti0.823' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 601.8 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C'21/d(\s~1~\s~2~0)-10' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,1/2-x4 3 1/4-x1,-x2,1/2+x3,1/4-x4 4 x1,1/2+x2,1/2-x3,x4 5 3/4+x1,1/2+x2,x3,1/4+x4 6 3/4-x1,1/2-x2,-x3,3/4-x4 7 -x1,1/2-x2,1/2+x3,1/2-x4 8 3/4+x1,x2,1/2-x3,1/4+x4 9 1/2+x1,x2,x3,1/2+x4 10 1/2-x1,-x2,-x3,-x4 11 3/4-x1,-x2,1/2+x3,3/4-x4 12 1/2+x1,1/2+x2,1/2-x3,1/2+x4 13 1/4+x1,1/2+x2,x3,3/4+x4 14 1/4-x1,1/2-x2,-x3,1/4-x4 15 1/2-x1,1/2-x2,1/2+x3,-x4 16 1/4+x1,x2,1/2-x3,3/4+x4 _cell_length_a 7.6805(3) _cell_length_b 5.3641(3) _cell_length_c 5.46530(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.036(4) _cell_volume 225.165(16) _cell_formula_units_Z 1 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.07143 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.4367 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 284 _exptl_absorpt_coefficient_mu 5.773 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 5863 _reflns_number_gt 5186 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0647 _refine_ls_R_factor_gt 0.0581 _refine_ls_wR_factor_gt 0.0652 _refine_ls_wR_factor_ref 0.0666 _refine_ls_goodness_of_fit_ref 2.59 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5863 _refine_ls_number_parameters 162 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0064 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 1.62 _refine_diff_density_min -1.31 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.053181 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _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' 271 262 0.044 Sat1 '1st-order satellites' 1124 1012 0.071 Sat2 '2nd-order satellites' 542 539 0.045 Sat3 '3rd-order satellites' 1130 909 0.085 Sat4 '4th-order satellites' 556 554 0.041 Sat5 '5th-order satellites' 1138 896 0.110 Sat6 '6th-order satellites' 538 533 0.044 Sat7 '7th-order satellites' 564 481 0.094 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.229 0.310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Nb -2.071 0.632 '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' Ti 0.278 0.446 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_disorder_assembly _atom_site_disorder_group Ca Ca1 -0.00001(9) -0.03449(14) 0.00458(12) 0.0128(2) Uani d . 0.1429 . . Ca Ca2 0.0016(2) 0.3320(2) -0.0872(3) 0.0070(3) Uani d . 0.0357 . . Ca Ca3 -0.0085(2) -0.2496(3) 0.0171(4) 0.0134(4) Uani d . 0.0357 . . Nb Nb11 0.25 0 0.5 0.00746(13) Uani d . 0.032(6) . . Ti Ti11 0.25 0 0.5 0.00746(13) Uani d . 0.040(6) . . Nb Nb12 0.25 0 0.5 0.00746(13) Uani d . 0.127(14) . . Ti Ti12 0.25 0 0.5 0.00746(13) Uani d . 0.016(14) . . Nb Nb13 0.25 0 0.5 0.00746(13) Uani d . 0.071(6) . . Ti Ti13 0.25 0 0.5 0.00746(13) Uani d . 0.001(6) . . Nb Nb21 0.75 0 0.5 0.00710(13) Uani d . 0.034(6) . . Ti Ti21 0.75 0 0.5 0.00710(13) Uani d . 0.038(6) . . Nb Nb22 0.75 0 0.5 0.00710(13) Uani d . 0.129(14) . . Ti Ti22 0.75 0 0.5 0.00710(13) Uani d . 0.013(14) . . Nb Nb23 0.75 0 0.5 0.00710(13) Uani d . 0.071(14) . . Ti Ti23 0.75 0 0.5 0.00710(13) Uani d . 0.000(14) . . O O1 -0.0002(2) 0.0147(3) 0.5799(4) 0.0093(5) Uani d . 0.2143 . . O O2 0.2140(2) 0.2112(3) 0.2056(3) 0.0080(5) Uani d . 0.25 . . O O3 0.7869(2) 0.1981(3) 0.1964(3) 0.0100(5) Uani d . 0.25 . . 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 Ca1 0.0107(4) 0.0144(3) 0.0133(4) -0.0005(3) 0.0003(4) -0.0028(3) Ca Ca2 0.0067(6) 0.0084(6) 0.0060(6) -0.0021(6) 0.0003(7) 0.0017(5) Ca Ca3 0.0078(6) 0.0250(7) 0.0074(6) 0.0027(7) -0.0023(8) -0.0001(7) Ca Nb11 0.0058(2) 0.0081(2) 0.0086(2) -0.0037(3) -0.0001(3) 0.00002(15) Nb Ti11 0.0058(2) 0.0081(2) 0.0086(2) -0.0037(3) -0.0001(3) 0.00002(15) Ti Nb12 0.0058(2) 0.0081(2) 0.0086(2) -0.0037(3) -0.0001(3) 0.00002(15) Nb Ti12 0.0058(2) 0.0081(2) 0.0086(2) -0.0037(3) -0.0001(3) 0.00002(15) Ti Nb13 0.0058(2) 0.0081(2) 0.0086(2) -0.0037(3) -0.0001(3) 0.00003(15) Nb Ti13 0.0058(2) 0.0081(2) 0.0086(2) -0.0037(3) -0.0001(3) 0.00003(15) Ti Nb21 0.0053(2) 0.0080(2) 0.0080(2) -0.0041(3) -0.0006(2) 0.00040(15) Nb Ti21 0.0053(2) 0.0080(2) 0.0080(2) -0.0041(3) -0.0006(2) 0.00040(15) Ti Nb22 0.0053(2) 0.0080(2) 0.0080(2) -0.0041(3) -0.0006(2) 0.00040(15) Nb Ti22 0.0053(2) 0.0080(2) 0.0080(2) -0.0041(3) -0.0006(2) 0.00040(15) Ti Nb23 0.0053(2) 0.0080(2) 0.0080(2) -0.0041(3) -0.0006(2) 0.00040(15) Nb Ti23 0.0053(2) 0.0080(2) 0.0080(2) -0.0041(3) -0.0006(2) 0.00040(15) Ti O1 0.0040(9) 0.0117(9) 0.0121(10) -0.0020(8) -0.0001(7) 0.0002(6) O O2 0.0040(10) 0.0094(8) 0.0106(8) -0.0019(7) -0.0025(7) 0.0001(6) O O3 0.0099(11) 0.0099(8) 0.0101(8) -0.0010(7) -0.0002(7) 0.0027(6) 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 0.00000 0.07143 0.00000 2 0.00000 0.14286 0.00000 3 0.00000 0.21429 0.00000 4 0.00000 0.28572 0.00000 5 0.00000 0.35715 0.00000 6 0.00000 0.42858 0.00000 7 0.00000 0.50001 0.00000 8 0.00000 0.57144 0.00000 9 0.00000 0.64287 0.00000 10 0.00000 0.71430 0.00000 11 0.00000 0.78573 0.00000 12 0.00000 0.85716 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Nb11x1 Nb11 x 1 Nb11y1 Nb11 y 1 Nb11z1 Nb11 z 1 Nb11x2 Nb11 x 2 Nb11y2 Nb11 y 2 Nb11z2 Nb11 z 2 Nb11x3 Nb11 x 3 Nb11y3 Nb11 y 3 Nb11z3 Nb11 z 3 Nb11x4 Nb11 x 4 Nb11y4 Nb11 y 4 Nb11z4 Nb11 z 4 Nb11x5 Nb11 x 5 Nb11y5 Nb11 y 5 Nb11z5 Nb11 z 5 Nb11x6 Nb11 x 6 Nb11y6 Nb11 y 6 Nb11z6 Nb11 z 6 Nb11x7 Nb11 x 7 Nb11y7 Nb11 y 7 Nb11z7 Nb11 z 7 Nb11x8 Nb11 x 8 Nb11y8 Nb11 y 8 Nb11z8 Nb11 z 8 Nb11x9 Nb11 x 9 Nb11y9 Nb11 y 9 Nb11z9 Nb11 z 9 Nb11x10 Nb11 x 10 Nb11y10 Nb11 y 10 Nb11z10 Nb11 z 10 Nb11x11 Nb11 x 11 Nb11y11 Nb11 y 11 Nb11z11 Nb11 z 11 Nb11x12 Nb11 x 12 Nb11y12 Nb11 y 12 Nb11z12 Nb11 z 12 Ti11x1 Ti11 x 1 Ti11y1 Ti11 y 1 Ti11z1 Ti11 z 1 Ti11x2 Ti11 x 2 Ti11y2 Ti11 y 2 Ti11z2 Ti11 z 2 Ti11x3 Ti11 x 3 Ti11y3 Ti11 y 3 Ti11z3 Ti11 z 3 Ti11x4 Ti11 x 4 Ti11y4 Ti11 y 4 Ti11z4 Ti11 z 4 Ti11x5 Ti11 x 5 Ti11y5 Ti11 y 5 Ti11z5 Ti11 z 5 Ti11x6 Ti11 x 6 Ti11y6 Ti11 y 6 Ti11z6 Ti11 z 6 Ti11x7 Ti11 x 7 Ti11y7 Ti11 y 7 Ti11z7 Ti11 z 7 Ti11x8 Ti11 x 8 Ti11y8 Ti11 y 8 Ti11z8 Ti11 z 8 Ti11x9 Ti11 x 9 Ti11y9 Ti11 y 9 Ti11z9 Ti11 z 9 Ti11x10 Ti11 x 10 Ti11y10 Ti11 y 10 Ti11z10 Ti11 z 10 Ti11x11 Ti11 x 11 Ti11y11 Ti11 y 11 Ti11z11 Ti11 z 11 Ti11x12 Ti11 x 12 Ti11y12 Ti11 y 12 Ti11z12 Ti11 z 12 Nb12x1 Nb12 x 1 Nb12y1 Nb12 y 1 Nb12z1 Nb12 z 1 Nb12x2 Nb12 x 2 Nb12y2 Nb12 y 2 Nb12z2 Nb12 z 2 Nb12x3 Nb12 x 3 Nb12y3 Nb12 y 3 Nb12z3 Nb12 z 3 Nb12x4 Nb12 x 4 Nb12y4 Nb12 y 4 Nb12z4 Nb12 z 4 Nb12x5 Nb12 x 5 Nb12y5 Nb12 y 5 Nb12z5 Nb12 z 5 Nb12x6 Nb12 x 6 Nb12y6 Nb12 y 6 Nb12z6 Nb12 z 6 Nb12x7 Nb12 x 7 Nb12y7 Nb12 y 7 Nb12z7 Nb12 z 7 Nb12x8 Nb12 x 8 Nb12y8 Nb12 y 8 Nb12z8 Nb12 z 8 Nb12x9 Nb12 x 9 Nb12y9 Nb12 y 9 Nb12z9 Nb12 z 9 Nb12x10 Nb12 x 10 Nb12y10 Nb12 y 10 Nb12z10 Nb12 z 10 Nb12x11 Nb12 x 11 Nb12y11 Nb12 y 11 Nb12z11 Nb12 z 11 Nb12x12 Nb12 x 12 Nb12y12 Nb12 y 12 Nb12z12 Nb12 z 12 Ti12x1 Ti12 x 1 Ti12y1 Ti12 y 1 Ti12z1 Ti12 z 1 Ti12x2 Ti12 x 2 Ti12y2 Ti12 y 2 Ti12z2 Ti12 z 2 Ti12x3 Ti12 x 3 Ti12y3 Ti12 y 3 Ti12z3 Ti12 z 3 Ti12x4 Ti12 x 4 Ti12y4 Ti12 y 4 Ti12z4 Ti12 z 4 Ti12x5 Ti12 x 5 Ti12y5 Ti12 y 5 Ti12z5 Ti12 z 5 Ti12x6 Ti12 x 6 Ti12y6 Ti12 y 6 Ti12z6 Ti12 z 6 Ti12x7 Ti12 x 7 Ti12y7 Ti12 y 7 Ti12z7 Ti12 z 7 Ti12x8 Ti12 x 8 Ti12y8 Ti12 y 8 Ti12z8 Ti12 z 8 Ti12x9 Ti12 x 9 Ti12y9 Ti12 y 9 Ti12z9 Ti12 z 9 Ti12x10 Ti12 x 10 Ti12y10 Ti12 y 10 Ti12z10 Ti12 z 10 Ti12x11 Ti12 x 11 Ti12y11 Ti12 y 11 Ti12z11 Ti12 z 11 Ti12x12 Ti12 x 12 Ti12y12 Ti12 y 12 Ti12z12 Ti12 z 12 Nb13x1 Nb13 x 1 Nb13y1 Nb13 y 1 Nb13z1 Nb13 z 1 Nb13x2 Nb13 x 2 Nb13y2 Nb13 y 2 Nb13z2 Nb13 z 2 Nb13x3 Nb13 x 3 Nb13y3 Nb13 y 3 Nb13z3 Nb13 z 3 Nb13x4 Nb13 x 4 Nb13y4 Nb13 y 4 Nb13z4 Nb13 z 4 Nb13x5 Nb13 x 5 Nb13y5 Nb13 y 5 Nb13z5 Nb13 z 5 Nb13x6 Nb13 x 6 Nb13y6 Nb13 y 6 Nb13z6 Nb13 z 6 Nb13x7 Nb13 x 7 Nb13y7 Nb13 y 7 Nb13z7 Nb13 z 7 Nb13x8 Nb13 x 8 Nb13y8 Nb13 y 8 Nb13z8 Nb13 z 8 Nb13x9 Nb13 x 9 Nb13y9 Nb13 y 9 Nb13z9 Nb13 z 9 Nb13x10 Nb13 x 10 Nb13y10 Nb13 y 10 Nb13z10 Nb13 z 10 Nb13x11 Nb13 x 11 Nb13y11 Nb13 y 11 Nb13z11 Nb13 z 11 Nb13x12 Nb13 x 12 Nb13y12 Nb13 y 12 Nb13z12 Nb13 z 12 Ti13x1 Ti13 x 1 Ti13y1 Ti13 y 1 Ti13z1 Ti13 z 1 Ti13x2 Ti13 x 2 Ti13y2 Ti13 y 2 Ti13z2 Ti13 z 2 Ti13x3 Ti13 x 3 Ti13y3 Ti13 y 3 Ti13z3 Ti13 z 3 Ti13x4 Ti13 x 4 Ti13y4 Ti13 y 4 Ti13z4 Ti13 z 4 Ti13x5 Ti13 x 5 Ti13y5 Ti13 y 5 Ti13z5 Ti13 z 5 Ti13x6 Ti13 x 6 Ti13y6 Ti13 y 6 Ti13z6 Ti13 z 6 Ti13x7 Ti13 x 7 Ti13y7 Ti13 y 7 Ti13z7 Ti13 z 7 Ti13x8 Ti13 x 8 Ti13y8 Ti13 y 8 Ti13z8 Ti13 z 8 Ti13x9 Ti13 x 9 Ti13y9 Ti13 y 9 Ti13z9 Ti13 z 9 Ti13x10 Ti13 x 10 Ti13y10 Ti13 y 10 Ti13z10 Ti13 z 10 Ti13x11 Ti13 x 11 Ti13y11 Ti13 y 11 Ti13z11 Ti13 z 11 Ti13x12 Ti13 x 12 Ti13y12 Ti13 y 12 Ti13z12 Ti13 z 12 Nb21x1 Nb21 x 1 Nb21y1 Nb21 y 1 Nb21z1 Nb21 z 1 Nb21x2 Nb21 x 2 Nb21y2 Nb21 y 2 Nb21z2 Nb21 z 2 Nb21x3 Nb21 x 3 Nb21y3 Nb21 y 3 Nb21z3 Nb21 z 3 Nb21x4 Nb21 x 4 Nb21y4 Nb21 y 4 Nb21z4 Nb21 z 4 Nb21x5 Nb21 x 5 Nb21y5 Nb21 y 5 Nb21z5 Nb21 z 5 Nb21x6 Nb21 x 6 Nb21y6 Nb21 y 6 Nb21z6 Nb21 z 6 Nb21x7 Nb21 x 7 Nb21y7 Nb21 y 7 Nb21z7 Nb21 z 7 Nb21x8 Nb21 x 8 Nb21y8 Nb21 y 8 Nb21z8 Nb21 z 8 Nb21x9 Nb21 x 9 Nb21y9 Nb21 y 9 Nb21z9 Nb21 z 9 Nb21x10 Nb21 x 10 Nb21y10 Nb21 y 10 Nb21z10 Nb21 z 10 Nb21x11 Nb21 x 11 Nb21y11 Nb21 y 11 Nb21z11 Nb21 z 11 Nb21x12 Nb21 x 12 Nb21y12 Nb21 y 12 Nb21z12 Nb21 z 12 Ti21x1 Ti21 x 1 Ti21y1 Ti21 y 1 Ti21z1 Ti21 z 1 Ti21x2 Ti21 x 2 Ti21y2 Ti21 y 2 Ti21z2 Ti21 z 2 Ti21x3 Ti21 x 3 Ti21y3 Ti21 y 3 Ti21z3 Ti21 z 3 Ti21x4 Ti21 x 4 Ti21y4 Ti21 y 4 Ti21z4 Ti21 z 4 Ti21x5 Ti21 x 5 Ti21y5 Ti21 y 5 Ti21z5 Ti21 z 5 Ti21x6 Ti21 x 6 Ti21y6 Ti21 y 6 Ti21z6 Ti21 z 6 Ti21x7 Ti21 x 7 Ti21y7 Ti21 y 7 Ti21z7 Ti21 z 7 Ti21x8 Ti21 x 8 Ti21y8 Ti21 y 8 Ti21z8 Ti21 z 8 Ti21x9 Ti21 x 9 Ti21y9 Ti21 y 9 Ti21z9 Ti21 z 9 Ti21x10 Ti21 x 10 Ti21y10 Ti21 y 10 Ti21z10 Ti21 z 10 Ti21x11 Ti21 x 11 Ti21y11 Ti21 y 11 Ti21z11 Ti21 z 11 Ti21x12 Ti21 x 12 Ti21y12 Ti21 y 12 Ti21z12 Ti21 z 12 Nb22x1 Nb22 x 1 Nb22y1 Nb22 y 1 Nb22z1 Nb22 z 1 Nb22x2 Nb22 x 2 Nb22y2 Nb22 y 2 Nb22z2 Nb22 z 2 Nb22x3 Nb22 x 3 Nb22y3 Nb22 y 3 Nb22z3 Nb22 z 3 Nb22x4 Nb22 x 4 Nb22y4 Nb22 y 4 Nb22z4 Nb22 z 4 Nb22x5 Nb22 x 5 Nb22y5 Nb22 y 5 Nb22z5 Nb22 z 5 Nb22x6 Nb22 x 6 Nb22y6 Nb22 y 6 Nb22z6 Nb22 z 6 Nb22x7 Nb22 x 7 Nb22y7 Nb22 y 7 Nb22z7 Nb22 z 7 Nb22x8 Nb22 x 8 Nb22y8 Nb22 y 8 Nb22z8 Nb22 z 8 Nb22x9 Nb22 x 9 Nb22y9 Nb22 y 9 Nb22z9 Nb22 z 9 Nb22x10 Nb22 x 10 Nb22y10 Nb22 y 10 Nb22z10 Nb22 z 10 Nb22x11 Nb22 x 11 Nb22y11 Nb22 y 11 Nb22z11 Nb22 z 11 Nb22x12 Nb22 x 12 Nb22y12 Nb22 y 12 Nb22z12 Nb22 z 12 Ti22x1 Ti22 x 1 Ti22y1 Ti22 y 1 Ti22z1 Ti22 z 1 Ti22x2 Ti22 x 2 Ti22y2 Ti22 y 2 Ti22z2 Ti22 z 2 Ti22x3 Ti22 x 3 Ti22y3 Ti22 y 3 Ti22z3 Ti22 z 3 Ti22x4 Ti22 x 4 Ti22y4 Ti22 y 4 Ti22z4 Ti22 z 4 Ti22x5 Ti22 x 5 Ti22y5 Ti22 y 5 Ti22z5 Ti22 z 5 Ti22x6 Ti22 x 6 Ti22y6 Ti22 y 6 Ti22z6 Ti22 z 6 Ti22x7 Ti22 x 7 Ti22y7 Ti22 y 7 Ti22z7 Ti22 z 7 Ti22x8 Ti22 x 8 Ti22y8 Ti22 y 8 Ti22z8 Ti22 z 8 Ti22x9 Ti22 x 9 Ti22y9 Ti22 y 9 Ti22z9 Ti22 z 9 Ti22x10 Ti22 x 10 Ti22y10 Ti22 y 10 Ti22z10 Ti22 z 10 Ti22x11 Ti22 x 11 Ti22y11 Ti22 y 11 Ti22z11 Ti22 z 11 Ti22x12 Ti22 x 12 Ti22y12 Ti22 y 12 Ti22z12 Ti22 z 12 Nb23x1 Nb23 x 1 Nb23y1 Nb23 y 1 Nb23z1 Nb23 z 1 Nb23x2 Nb23 x 2 Nb23y2 Nb23 y 2 Nb23z2 Nb23 z 2 Nb23x3 Nb23 x 3 Nb23y3 Nb23 y 3 Nb23z3 Nb23 z 3 Nb23x4 Nb23 x 4 Nb23y4 Nb23 y 4 Nb23z4 Nb23 z 4 Nb23x5 Nb23 x 5 Nb23y5 Nb23 y 5 Nb23z5 Nb23 z 5 Nb23x6 Nb23 x 6 Nb23y6 Nb23 y 6 Nb23z6 Nb23 z 6 Nb23x7 Nb23 x 7 Nb23y7 Nb23 y 7 Nb23z7 Nb23 z 7 Nb23x8 Nb23 x 8 Nb23y8 Nb23 y 8 Nb23z8 Nb23 z 8 Nb23x9 Nb23 x 9 Nb23y9 Nb23 y 9 Nb23z9 Nb23 z 9 Nb23x10 Nb23 x 10 Nb23y10 Nb23 y 10 Nb23z10 Nb23 z 10 Nb23x11 Nb23 x 11 Nb23y11 Nb23 y 11 Nb23z11 Nb23 z 11 Nb23x12 Nb23 x 12 Nb23y12 Nb23 y 12 Nb23z12 Nb23 z 12 Ti23x1 Ti23 x 1 Ti23y1 Ti23 y 1 Ti23z1 Ti23 z 1 Ti23x2 Ti23 x 2 Ti23y2 Ti23 y 2 Ti23z2 Ti23 z 2 Ti23x3 Ti23 x 3 Ti23y3 Ti23 y 3 Ti23z3 Ti23 z 3 Ti23x4 Ti23 x 4 Ti23y4 Ti23 y 4 Ti23z4 Ti23 z 4 Ti23x5 Ti23 x 5 Ti23y5 Ti23 y 5 Ti23z5 Ti23 z 5 Ti23x6 Ti23 x 6 Ti23y6 Ti23 y 6 Ti23z6 Ti23 z 6 Ti23x7 Ti23 x 7 Ti23y7 Ti23 y 7 Ti23z7 Ti23 z 7 Ti23x8 Ti23 x 8 Ti23y8 Ti23 y 8 Ti23z8 Ti23 z 8 Ti23x9 Ti23 x 9 Ti23y9 Ti23 y 9 Ti23z9 Ti23 z 9 Ti23x10 Ti23 x 10 Ti23y10 Ti23 y 10 Ti23z10 Ti23 z 10 Ti23x11 Ti23 x 11 Ti23y11 Ti23 y 11 Ti23z11 Ti23 z 11 Ti23x12 Ti23 x 12 Ti23y12 Ti23 y 12 Ti23z12 Ti23 z 12 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 0.00005(11) 0.00073(18) Ca1y1 0.00011(12) 0.02417(12) Ca1z1 0.00199(16) -0.00088(16) Nb11x1 0 -0.0015(2) Nb11y1 0 0.12492(16) Nb11z1 0 -0.0375(3) Nb11x2 0 0 Nb11y2 0 0 Nb11z2 0 0 Nb11x3 0 0 Nb11y3 0 0 Nb11z3 0 0 Nb11x4 0 0 Nb11y4 0 0 Nb11z4 0 0 Nb11x5 0 0 Nb11y5 0 0 Nb11z5 0 0 Nb11x6 0 0.00145(14) Nb11y6 0 0.00397(10) Nb11z6 0 0.01159(17) Nb11x7 0 0 Nb11y7 0 0 Nb11z7 0 0 Nb11x8 0 0 Nb11y8 0 0 Nb11z8 0 0 Nb11x9 0 0 Nb11y9 0 0 Nb11z9 0 0 Nb11x10 0 0 Nb11y10 0 0 Nb11z10 0 0 Nb11x11 0 0 Nb11y11 0 0 Nb11z11 0 0 Nb11x12 0 -0.00181(12) Nb11y12 0 -0.00666(10) Nb11z12 0 -0.0089(3) Ti11x1 0 -0.0015(2) Ti11y1 0 0.12492(16) Ti11z1 0 -0.0375(3) Ti11x2 0 0 Ti11y2 0 0 Ti11z2 0 0 Ti11x3 0 0 Ti11y3 0 0 Ti11z3 0 0 Ti11x4 0 0 Ti11y4 0 0 Ti11z4 0 0 Ti11x5 0 0 Ti11y5 0 0 Ti11z5 0 0 Ti11x6 0 0.00145(14) Ti11y6 0 0.00397(10) Ti11z6 0 0.01159(17) Ti11x7 0 0 Ti11y7 0 0 Ti11z7 0 0 Ti11x8 0 0 Ti11y8 0 0 Ti11z8 0 0 Ti11x9 0 0 Ti11y9 0 0 Ti11z9 0 0 Ti11x10 0 0 Ti11y10 0 0 Ti11z10 0 0 Ti11x11 0 0 Ti11y11 0 0 Ti11z11 0 0 Ti11x12 0 -0.00181(12) Ti11y12 0 -0.00666(10) Ti11z12 0 -0.0089(3) Nb12x1 0 -0.0015(2) Nb12y1 0 0.12492(16) Nb12z1 0 -0.0375(3) Nb12x2 0 0 Nb12y2 0 0 Nb12z2 0 0 Nb12x3 0 0 Nb12y3 0 0 Nb12z3 0 0 Nb12x4 0 0 Nb12y4 0 0 Nb12z4 0 0 Nb12x5 0 0 Nb12y5 0 0 Nb12z5 0 0 Nb12x6 0 0.00145(14) Nb12y6 0 0.00397(10) Nb12z6 0 0.01159(17) Nb12x7 0 0 Nb12y7 0 0 Nb12z7 0 0 Nb12x8 0 0 Nb12y8 0 0 Nb12z8 0 0 Nb12x9 0 0 Nb12y9 0 0 Nb12z9 0 0 Nb12x10 0 0 Nb12y10 0 0 Nb12z10 0 0 Nb12x11 0 0 Nb12y11 0 0 Nb12z11 0 0 Nb12x12 0 -0.00181(12) Nb12y12 0 -0.00666(10) Nb12z12 0 -0.0089(3) Ti12x1 0 -0.0015(2) Ti12y1 0 0.12492(16) Ti12z1 0 -0.0375(3) Ti12x2 0 0 Ti12y2 0 0 Ti12z2 0 0 Ti12x3 0 0 Ti12y3 0 0 Ti12z3 0 0 Ti12x4 0 0 Ti12y4 0 0 Ti12z4 0 0 Ti12x5 0 0 Ti12y5 0 0 Ti12z5 0 0 Ti12x6 0 0.00145(14) Ti12y6 0 0.00397(10) Ti12z6 0 0.01159(17) Ti12x7 0 0 Ti12y7 0 0 Ti12z7 0 0 Ti12x8 0 0 Ti12y8 0 0 Ti12z8 0 0 Ti12x9 0 0 Ti12y9 0 0 Ti12z9 0 0 Ti12x10 0 0 Ti12y10 0 0 Ti12z10 0 0 Ti12x11 0 0 Ti12y11 0 0 Ti12z11 0 0 Ti12x12 0 -0.00181(12) Ti12y12 0 -0.00666(10) Ti12z12 0 -0.0089(3) Nb13x1 0 -0.0015(2) Nb13y1 0 0.12492(16) Nb13z1 0 -0.0375(3) Nb13x2 0 0 Nb13y2 0 0 Nb13z2 0 0 Nb13x3 0 0 Nb13y3 0 0 Nb13z3 0 0 Nb13x4 0 0 Nb13y4 0 0 Nb13z4 0 0 Nb13x5 0 0 Nb13y5 0 0 Nb13z5 0 0 Nb13x6 0 0.00145(14) Nb13y6 0 0.00397(10) Nb13z6 0 0.01157(17) Nb13x7 0 0 Nb13y7 0 0 Nb13z7 0 0 Nb13x8 0 0 Nb13y8 0 0 Nb13z8 0 0 Nb13x9 0 0 Nb13y9 0 0 Nb13z9 0 0 Nb13x10 0 0 Nb13y10 0 0 Nb13z10 0 0 Nb13x11 0 0 Nb13y11 0 0 Nb13z11 0 0 Nb13x12 0 -0.00181(12) Nb13y12 0 -0.00666(10) Nb13z12 0 -0.0089(3) Ti13x1 0 -0.0015(2) Ti13y1 0 0.12492(16) Ti13z1 0 -0.0375(3) Ti13x2 0 0 Ti13y2 0 0 Ti13z2 0 0 Ti13x3 0 0 Ti13y3 0 0 Ti13z3 0 0 Ti13x4 0 0 Ti13y4 0 0 Ti13z4 0 0 Ti13x5 0 0 Ti13y5 0 0 Ti13z5 0 0 Ti13x6 0 0.00145(14) Ti13y6 0 0.00397(10) Ti13z6 0 0.01157(17) Ti13x7 0 0 Ti13y7 0 0 Ti13z7 0 0 Ti13x8 0 0 Ti13y8 0 0 Ti13z8 0 0 Ti13x9 0 0 Ti13y9 0 0 Ti13z9 0 0 Ti13x10 0 0 Ti13y10 0 0 Ti13z10 0 0 Ti13x11 0 0 Ti13y11 0 0 Ti13z11 0 0 Ti13x12 0 -0.00181(12) Ti13y12 0 -0.00666(10) Ti13z12 0 -0.0089(3) Nb21x1 0 0.0098(2) Nb21y1 0 0.13601(17) Nb21z1 0 -0.0433(3) Nb21x2 0 0 Nb21y2 0 0 Nb21z2 0 0 Nb21x3 0 0 Nb21y3 0 0 Nb21z3 0 0 Nb21x4 0 0 Nb21y4 0 0 Nb21z4 0 0 Nb21x5 0 0 Nb21y5 0 0 Nb21z5 0 0 Nb21x6 0 -0.00320(14) Nb21y6 0 0.00465(10) Nb21z6 0 0.01252(17) Nb21x7 0 0 Nb21y7 0 0 Nb21z7 0 0 Nb21x8 0 0 Nb21y8 0 0 Nb21z8 0 0 Nb21x9 0 0 Nb21y9 0 0 Nb21z9 0 0 Nb21x10 0 0 Nb21y10 0 0 Nb21z10 0 0 Nb21x11 0 0 Nb21y11 0 0 Nb21z11 0 0 Nb21x12 0 0.00185(11) Nb21y12 0 -0.00664(10) Nb21z12 0 -0.0091(3) Ti21x1 0 0.0098(2) Ti21y1 0 0.13601(17) Ti21z1 0 -0.0433(3) Ti21x2 0 0 Ti21y2 0 0 Ti21z2 0 0 Ti21x3 0 0 Ti21y3 0 0 Ti21z3 0 0 Ti21x4 0 0 Ti21y4 0 0 Ti21z4 0 0 Ti21x5 0 0 Ti21y5 0 0 Ti21z5 0 0 Ti21x6 0 -0.00320(14) Ti21y6 0 0.00465(10) Ti21z6 0 0.01252(17) Ti21x7 0 0 Ti21y7 0 0 Ti21z7 0 0 Ti21x8 0 0 Ti21y8 0 0 Ti21z8 0 0 Ti21x9 0 0 Ti21y9 0 0 Ti21z9 0 0 Ti21x10 0 0 Ti21y10 0 0 Ti21z10 0 0 Ti21x11 0 0 Ti21y11 0 0 Ti21z11 0 0 Ti21x12 0 0.00185(11) Ti21y12 0 -0.00664(10) Ti21z12 0 -0.0091(3) Nb22x1 0 0.0098(2) Nb22y1 0 0.13601(17) Nb22z1 0 -0.0433(3) Nb22x2 0 0 Nb22y2 0 0 Nb22z2 0 0 Nb22x3 0 0 Nb22y3 0 0 Nb22z3 0 0 Nb22x4 0 0 Nb22y4 0 0 Nb22z4 0 0 Nb22x5 0 0 Nb22y5 0 0 Nb22z5 0 0 Nb22x6 0 -0.00320(14) Nb22y6 0 0.00465(10) Nb22z6 0 0.01252(17) Nb22x7 0 0 Nb22y7 0 0 Nb22z7 0 0 Nb22x8 0 0 Nb22y8 0 0 Nb22z8 0 0 Nb22x9 0 0 Nb22y9 0 0 Nb22z9 0 0 Nb22x10 0 0 Nb22y10 0 0 Nb22z10 0 0 Nb22x11 0 0 Nb22y11 0 0 Nb22z11 0 0 Nb22x12 0 0.00185(11) Nb22y12 0 -0.00664(10) Nb22z12 0 -0.0091(3) Ti22x1 0 0.0098(2) Ti22y1 0 0.13601(17) Ti22z1 0 -0.0433(3) Ti22x2 0 0 Ti22y2 0 0 Ti22z2 0 0 Ti22x3 0 0 Ti22y3 0 0 Ti22z3 0 0 Ti22x4 0 0 Ti22y4 0 0 Ti22z4 0 0 Ti22x5 0 0 Ti22y5 0 0 Ti22z5 0 0 Ti22x6 0 -0.00320(14) Ti22y6 0 0.00465(10) Ti22z6 0 0.01252(17) Ti22x7 0 0 Ti22y7 0 0 Ti22z7 0 0 Ti22x8 0 0 Ti22y8 0 0 Ti22z8 0 0 Ti22x9 0 0 Ti22y9 0 0 Ti22z9 0 0 Ti22x10 0 0 Ti22y10 0 0 Ti22z10 0 0 Ti22x11 0 0 Ti22y11 0 0 Ti22z11 0 0 Ti22x12 0 0.00185(11) Ti22y12 0 -0.00664(10) Ti22z12 0 -0.0091(3) Nb23x1 0 0.0098(2) Nb23y1 0 0.13601(17) Nb23z1 0 -0.0433(3) Nb23x2 0 0 Nb23y2 0 0 Nb23z2 0 0 Nb23x3 0 0 Nb23y3 0 0 Nb23z3 0 0 Nb23x4 0 0 Nb23y4 0 0 Nb23z4 0 0 Nb23x5 0 0 Nb23y5 0 0 Nb23z5 0 0 Nb23x6 0 -0.00321(14) Nb23y6 0 0.00465(10) Nb23z6 0 0.01250(17) Nb23x7 0 0 Nb23y7 0 0 Nb23z7 0 0 Nb23x8 0 0 Nb23y8 0 0 Nb23z8 0 0 Nb23x9 0 0 Nb23y9 0 0 Nb23z9 0 0 Nb23x10 0 0 Nb23y10 0 0 Nb23z10 0 0 Nb23x11 0 0 Nb23y11 0 0 Nb23z11 0 0 Nb23x12 0 0.00186(11) Nb23y12 0 -0.00664(10) Nb23z12 0 -0.0090(3) Ti23x1 0 0.0098(2) Ti23y1 0 0.13601(17) Ti23z1 0 -0.0433(3) Ti23x2 0 0 Ti23y2 0 0 Ti23z2 0 0 Ti23x3 0 0 Ti23y3 0 0 Ti23z3 0 0 Ti23x4 0 0 Ti23y4 0 0 Ti23z4 0 0 Ti23x5 0 0 Ti23y5 0 0 Ti23z5 0 0 Ti23x6 0 -0.00321(14) Ti23y6 0 0.00465(10) Ti23z6 0 0.01250(17) Ti23x7 0 0 Ti23y7 0 0 Ti23z7 0 0 Ti23x8 0 0 Ti23y8 0 0 Ti23z8 0 0 Ti23x9 0 0 Ti23y9 0 0 Ti23z9 0 0 Ti23x10 0 0 Ti23y10 0 0 Ti23z10 0 0 Ti23x11 0 0 Ti23y11 0 0 Ti23z11 0 0 Ti23x12 0 0.00186(11) Ti23y12 0 -0.00664(10) Ti23z12 0 -0.0090(3) O1x1 0.0010(3) -0.0005(4) O1y1 0.0097(3) 0.0087(4) O1z1 -0.0027(4) -0.0053(5) O1x2 -0.0003(3) 0.0020(5) O1y2 -0.0030(4) -0.0080(6) O1z2 0.0025(5) 0.0039(8) O1x3 0 -0.0027(7) O1y3 0 0.0065(7) O1z3 0 0.0006(10) O2x1 -0.0054(2) 0.0029(2) O2y1 -0.0075(3) 0.0228(3) O2z1 0.0036(4) 0.0020(3) O2x2 0.0030(3) 0.0053(3) O2y2 0.0059(4) -0.0100(4) O2z2 -0.0020(4) -0.0050(4) O2x3 0 -0.0039(3) O2y3 0 0.0057(5) O2z3 0 0.0048(5) O3x1 0.0023(3) -0.0006(3) O3y1 0.0058(3) 0.0183(3) O3z1 0.0134(4) -0.0023(3) O3x2 -0.0015(3) -0.0105(3) O3y2 0.0026(4) -0.0072(4) O3z2 -0.0050(4) -0.0024(4) O3x3 0 0.0085(4) O3y3 0 0.0039(5) O3z3 0 0.0050(5) 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 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ca1U111 0.0012(3) 0.0035(3) Ca1U221 -0.0002(3) 0.0035(3) Ca1U331 -0.0010(4) 0.0035(4) Ca1U121 0.0003(4) -0.0008(4) Ca1U131 -0.0001(7) -0.0001(4) Ca1U231 0.0008(4) -0.0015(4) Ca1U112 0 0.0005(5) Ca1U222 0 0.0017(4) Ca1U332 0 -0.0020(5) Ca1U122 0 0.0008(5) Ca1U132 0 -0.0010(6) Ca1U232 0 0.0001(7) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ca1 0 0.1429 Ca2 0.113003(16) 0.0357 Ca3 -0.107121(18) 0.0357 Nb11 0 0.0714 Ti11 0 0.0714 Nb12 0.0536 0.0357 Ti12 0.0536 0.0357 Nb13 0.0893 0.0357 Ti13 0.0893 0.0357 Nb21 0 0.0714 Ti21 0 0.0714 Nb22 0.0536 0.0357 Ti22 0.0536 0.0357 Nb23 0.0893 0.0357 Ti23 0.0893 0.0357 O1 0 0.2143 O2 0 0.25 O3 0 0.25 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ca1 O1 . 1_554 yes 2.38(7) 2.34(4) 2.36(6) Ca1 O2 . . yes 2.41(3) 2.35(3) 2.38(3) Ca1 O3 . 1_455 yes 2.40(3) 2.35(3) 2.37(3) # Ca1 O11 . 2_545 yes 2.485(18) 2.44(5) 2.46(4) # Ca1 O11 . 2_555 yes 3.178(18) 2.95(5) 3.06(4) # Ca1 O21 . 9_555 yes 2.693(9) 2.547(16) 2.620(13) # Ca1 O21 . 2_545 yes 2.664(10) 2.524(17) 2.594(14) # Ca1 O31 . 9_555 yes 2.677(9) 2.465(17) 2.571(13) # Ca1 O31 . 2_445 yes 2.687(10) 2.533(18) 2.610(14) Ca2 O1 . 1_554 yes 2.52(7) 2.52(7) 2.52(7) Ca2 O2 . . yes 2.36(3) 2.36(3) 2.36(3) Ca2 O2 . 5_455 yes 2.44(3) 2.44(3) 2.44(3) Ca2 O2 . 10_554 yes 2.44(2) 2.44(2) 2.44(2) Ca2 O2 . 14_564 yes 2.45(3) 2.45(3) 2.45(3) Ca2 O3 . 1_455 yes 2.28(3) 2.28(3) 2.28(3) Ca2 O3 . 10_554 yes 2.46(2) 2.46(2) 2.46(2) Nb11 O1 . . yes 1.98(4) 1.98(4) 1.98(4) Nb11 O2 . . yes 1.92(3) 1.92(3) 1.92(3) Nb11 O2 . 10_555 yes 1.98(3) 1.98(3) 1.98(3) # Nb11 Nb111 . 9_556 yes 0.0000(12) 0.0000(12) 0.0000(12) # Nb11 Ti111 . 9_556 yes 0.0000(12) 0.0000(12) 0.0000(12) # Nb11 O11 . 9_556 yes 1.96(2) 1.96(2) 1.96(2) # Nb11 O21 . 9_556 yes 2.035(11) 2.035(11) 2.035(11) # Nb11 O21 . 2_545 yes 1.972(11) 1.972(11) 1.972(11) Ti11 O1 . . yes 1.98(4) 1.98(4) 1.98(4) Ti11 O2 . . yes 1.92(3) 1.92(3) 1.92(3) Ti11 O2 . 10_555 yes 1.98(3) 1.98(3) 1.98(3) # Ti11 Nb111 . 9_556 yes 0.0000(12) 0.0000(12) 0.0000(12) # Ti11 Ti111 . 9_556 yes 0.0000(12) 0.0000(12) 0.0000(12) # Ti11 O11 . 9_556 yes 1.96(2) 1.96(2) 1.96(2) # Ti11 O21 . 9_556 yes 2.035(11) 2.035(11) 2.035(11) # Ti11 O21 . 2_545 yes 1.972(11) 1.972(11) 1.972(11) Nb13 O1 . . yes 2.01(8) 2.01(8) 2.01(8) Nb13 O2 . . yes 1.83(3) 1.83(3) 1.83(3) Nb13 O2 . 10_555 yes 1.84(3) 1.84(3) 1.84(3) # Nb13 O11 . 9_556 yes 2.00(8) 2.00(8) 2.00(8) # Nb13 O21 . 9_556 yes 2.231(18) 2.231(18) 2.231(18) # Nb13 O21 . 2_545 yes 2.113(17) 2.113(17) 2.113(17) Ti13 O1 . . yes 2.01(8) 2.01(8) 2.01(8) Ti13 O2 . . yes 1.83(3) 1.83(3) 1.83(3) Ti13 O2 . 10_555 yes 1.84(3) 1.84(3) 1.84(3) # Ti13 O11 . 9_556 yes 2.00(8) 2.00(8) 2.00(8) # Ti13 O21 . 9_556 yes 2.231(18) 2.231(18) 2.231(18) # Ti13 O21 . 2_545 yes 2.113(17) 2.113(17) 2.113(17) Nb21 O1 . 1_655 yes 1.97(4) 1.97(4) 1.97(4) Nb21 O3 . . yes 1.91(3) 1.91(3) 1.91(3) Nb21 O3 . 10_655 yes 1.97(3) 1.97(3) 1.97(3) # Nb21 Nb211 . 9_656 yes 0.0000(12) 0.0000(12) 0.0000(12) # Nb21 Ti211 . 9_656 yes 0.0000(12) 0.0000(12) 0.0000(12) # Nb21 O11 . 9_556 yes 1.99(2) 1.99(2) 1.99(2) # Nb21 O31 . 9_656 yes 2.041(11) 2.041(11) 2.041(11) # Nb21 O31 . 2_545 yes 1.982(11) 1.982(11) 1.982(11) Ti21 O1 . 1_655 yes 1.97(4) 1.97(4) 1.97(4) Ti21 O3 . . yes 1.91(3) 1.91(3) 1.91(3) Ti21 O3 . 10_655 yes 1.97(3) 1.97(3) 1.97(3) # Ti21 Nb211 . 9_656 yes 0.0000(12) 0.0000(12) 0.0000(12) # Ti21 Ti211 . 9_656 yes 0.0000(12) 0.0000(12) 0.0000(12) # Ti21 O11 . 9_556 yes 1.99(2) 1.99(2) 1.99(2) # Ti21 O31 . 9_656 yes 2.041(11) 2.041(11) 2.041(11) # Ti21 O31 . 2_545 yes 1.982(11) 1.982(11) 1.982(11) Nb23 O1 . 1_655 yes 1.96(8) 1.96(8) 1.96(8) Nb23 O3 . . yes 1.81(3) 1.81(3) 1.81(3) Nb23 O3 . 10_655 yes 1.87(3) 1.87(3) 1.87(3) # Nb23 O11 . 9_556 yes 2.02(8) 2.02(8) 2.02(8) # Nb23 O31 . 9_656 yes 2.263(18) 2.263(18) 2.263(18) # Nb23 O31 . 2_545 yes 2.162(18) 2.162(18) 2.162(18) Ti23 O1 . 1_655 yes 1.96(8) 1.96(8) 1.96(8) Ti23 O3 . . yes 1.81(3) 1.81(3) 1.81(3) Ti23 O3 . 10_655 yes 1.87(3) 1.87(3) 1.87(3) # Ti23 O11 . 9_556 yes 2.02(8) 2.02(8) 2.02(8) # Ti23 O31 . 9_656 yes 2.263(18) 2.263(18) 2.263(18) # Ti23 O31 . 2_545 yes 2.162(18) 2.162(18) 2.162(18) O1 O2 . . yes 2.96(8) 2.75(8) 2.83(7) O1 O2 . 10_555 yes 2.78(5) 2.73(7) 2.76(6) O1 O3 . 1_455 yes 2.93(8) 2.74(8) 2.82(7) O1 O3 . 10_555 yes 2.77(7) 2.73(8) 2.76(7) # O1 Ca11 . 2_545 yes 3.11(3) 2.82(6) 2.97(4) # O1 Ca11 . 2_555 yes 2.56(3) 2.36(6) 2.46(4) # O1 Nb111 . 9_556 yes 1.98(4) 1.98(4) 1.98(4) # O1 Ti111 . 9_556 yes 1.98(4) 1.98(4) 1.98(4) # O1 Nb121 . 9_556 yes 2.00(7) 2.00(7) 2.00(7) # O1 Ti121 . 9_556 yes 2.00(7) 2.00(7) 2.00(7) # O1 Nb211 . 9_556 yes 1.97(4) 1.97(4) 1.97(4) # O1 Ti211 . 9_556 yes 1.97(4) 1.97(4) 1.97(4) # O1 Nb221 . 9_556 yes 1.99(7) 1.99(7) 1.99(7) # O1 Ti221 . 9_556 yes 1.99(7) 1.99(7) 1.99(7) # O1 O21 . 9_556 yes 2.83(8) 2.77(7) 2.80(6) # O1 O21 . 2_545 yes 2.83(4) 2.79(7) 2.82(6) # O1 O31 . 9_556 yes 2.83(8) 2.71(7) 2.78(6) # O1 O31 . 2_445 yes 2.83(4) 2.81(7) 2.82(6) O2 O2 . 5_455 yes 2.96(3) 2.96(3) 2.96(3) O2 O2 . 13_545 yes 2.96(3) 2.96(3) 2.96(3) O2 O2 . 10_554 yes 2.85(4) 2.72(4) 2.81(4) O2 O2 . 10_555 yes 2.85(4) 2.72(4) 2.81(4) O2 O3 . 13_445 yes 2.87(4) 2.87(4) 2.87(4) # O2 Ca11 . 9_555 yes 2.72(3) 2.66(3) 2.69(3) # O2 Ca11 . 2_555 yes 2.72(3) 2.62(3) 2.67(3) # O2 Ca31 . 9_555 yes 2.52(2) 2.52(2) 2.52(2) # O2 Ca31 . 2_555 yes 2.39(3) 2.39(3) 2.39(3) # O2 Nb111 . 9_556 yes 1.92(3) 1.92(3) 1.92(3) # O2 Nb111 . 2_555 yes 1.98(3) 1.98(3) 1.98(3) # O2 Ti111 . 9_556 yes 1.92(3) 1.92(3) 1.92(3) # O2 Ti111 . 2_555 yes 1.98(3) 1.98(3) 1.98(3) # O2 Nb121 . 9_556 yes 2.08(3) 2.08(3) 2.08(3) # O2 Nb121 . 2_555 yes 2.17(3) 2.17(3) 2.17(3) # O2 Ti121 . 9_556 yes 2.08(3) 2.08(3) 2.08(3) # O2 Ti121 . 2_555 yes 2.17(3) 2.17(3) 2.17(3) # O2 O11 . 9_556 yes 2.78(7) 2.76(7) 2.77(6) # O2 O11 . 2_555 yes 2.85(7) 2.78(7) 2.81(6) # O2 O21 . 2_545 yes 3.00(3) 2.74(3) 2.82(3) # O2 O21 . 2_555 yes 2.80(3) 2.73(3) 2.77(3) # O3 O3 . 10_654 yes 2.87(5) 2.82(5) 2.85(4) # O3 O3 . 10_655 yes 2.87(5) 2.82(5) 2.85(4) # O3 Ca11 . 9_555 yes 2.72(3) 2.65(3) 2.69(3) # O3 Ca11 . 2_655 yes 2.74(3) 2.63(3) 2.68(3) # O3 Ca31 . 5_545 yes 2.41(3) 2.41(3) 2.41(3) # O3 Ca31 . 9_555 yes 2.38(3) 2.38(3) 2.38(3) # O3 Ca31 . 2_655 yes 2.46(3) 2.46(3) 2.46(3) # O3 Nb211 . 9_656 yes 1.91(3) 1.91(3) 1.91(3) # O3 Nb211 . 2_555 yes 1.97(3) 1.97(3) 1.97(3) # O3 Ti211 . 9_656 yes 1.91(3) 1.91(3) 1.91(3) # O3 Ti211 . 2_555 yes 1.97(3) 1.97(3) 1.97(3) # O3 Nb221 . 9_656 yes 2.10(3) 2.10(3) 2.10(3) # O3 Nb221 . 2_555 yes 2.20(3) 2.20(3) 2.20(3) # O3 Ti221 . 9_656 yes 2.10(3) 2.10(3) 2.10(3) # O3 Ti221 . 2_555 yes 2.20(3) 2.20(3) 2.20(3) # O3 O11 . 9_556 yes 2.80(7) 2.75(7) 2.78(6) # O3 O11 . 2_655 yes 2.91(7) 2.81(7) 2.85(6) # O3 O31 . 2_545 yes 2.85(3) 2.74(3) 2.79(3) # O3 O31 . 2_555 yes 2.92(3) 2.70(4) 2.80(3) # Ca11 O11 . 1_556 yes 2.38(2) 2.33(7) 2.35(5) # Ca11 O21 . . yes 2.395(10) 2.329(17) 2.362(13) # Ca11 O31 . 1_655 yes 2.387(10) 2.332(17) 2.359(14) # Ca31 O11 . 1_556 yes 2.64(7) 2.64(7) 2.64(7) # Ca31 O31 . 1_655 yes 2.924(18) 2.924(18) 2.924(18) # Nb111 O11 . . yes 1.96(2) 1.96(2) 1.96(2) # Nb111 O21 . . yes 2.035(11) 2.035(11) 2.035(11) # Nb111 O21 . 10_444 yes 1.972(11) 1.972(11) 1.972(11) # Ti111 O11 . . yes 1.96(2) 1.96(2) 1.96(2) # Ti111 O21 . . yes 2.035(11) 2.035(11) 2.035(11) # Ti111 O21 . 10_444 yes 1.972(11) 1.972(11) 1.972(11) # Nb121 O11 . . yes 1.97(7) 1.97(7) 1.97(7) # Nb121 O21 . . yes 1.891(18) 1.891(18) 1.891(18) # Nb121 O21 . 10_444 yes 1.823(18) 1.823(18) 1.823(18) # Ti121 O11 . . yes 1.97(7) 1.97(7) 1.97(7) # Ti121 O21 . . yes 1.891(18) 1.891(18) 1.891(18) # Ti121 O21 . 10_444 yes 1.823(18) 1.823(18) 1.823(18) # Nb211 O11 . 1_455 yes 1.99(2) 1.99(2) 1.99(2) # Nb211 O31 . . yes 2.041(11) 2.041(11) 2.041(11) # Nb211 O31 . 10_344 yes 1.982(11) 1.982(11) 1.982(11) # Ti211 O11 . 1_455 yes 1.99(2) 1.99(2) 1.99(2) # Ti211 O31 . . yes 2.041(11) 2.041(11) 2.041(11) # Ti211 O31 . 10_344 yes 1.982(11) 1.982(11) 1.982(11) # Nb221 O11 . 1_455 yes 2.00(7) 2.00(7) 2.00(7) # Nb221 O31 . . yes 1.873(18) 1.873(18) 1.873(18) # Nb221 O31 . 10_344 yes 1.848(18) 1.848(18) 1.848(18) # Ti221 O11 . 1_455 yes 2.00(7) 2.00(7) 2.00(7) # Ti221 O31 . . yes 1.873(18) 1.873(18) 1.873(18) # Ti221 O31 . 10_344 yes 1.848(18) 1.848(18) 1.848(18) # O11 O21 . . yes 2.85(7) 2.78(2) 2.81(5) # O11 O21 . 10_444 yes 2.86(7) 2.73(2) 2.78(5) # O11 O31 . 1_655 yes 2.90(7) 2.77(7) 2.83(5) # O11 O31 . 10_444 yes 2.95(7) 2.72(7) 2.81(5) # O21 O21 . 10_444 yes 2.91(3) 2.77(3) 2.84(2) # O21 O21 . 10_445 yes 2.91(3) 2.77(3) 2.84(2) # O31 O31 . 10_344 yes 2.94(3) 2.79(3) 2.85(2) # O31 O31 . 10_345 yes 2.94(3) 2.79(3) 2.85(2)