data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common barrydawsonite-(Y) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum_IDEAL 'H Ca Na1.50 O9 Si3 Y0.50' _chemical_formula_weight 348.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Y' 'Y' -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 15.5026(2) _cell_length_b 7.02330(10) _cell_length_c 6.97690(10) _cell_angle_alpha 90.00 _cell_angle_beta 95.1490(10) _cell_angle_gamma 90.00 _cell_volume 756.575(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 3.161 based on empirical formula _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 684 _exptl_absorpt_coefficient_mu 5.201 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.612 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Multiscan ABSPACK' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur EOS detector Agilent Technologies' _diffrn_measurement_method '1K CCD-based area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count 120 min _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30872 _diffrn_reflns_av_R_equivalents 0.0245 _diffrn_reflns_av_sigmaI/netI 0.0155 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.76 _diffrn_reflns_theta_max 40.87 _reflns_number_total 4853 _reflns_number_gt 4116 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)' _computing_cell_refinement 'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)' _computing_data_reduction 'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Crystalmaker' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.4836P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4853 _refine_ls_number_parameters 142 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0678 _refine_ls_wR_factor_gt 0.0639 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.576653(17) 0.12014(4) 0.86150(4) 0.01387(9) Uani 0.949(5) 1 d P . . Na1 Na 0.576653(17) 0.12014(4) 0.86150(4) 0.01387(9) Uani 0.051(5) 1 d P . . Y2 Y 0.926683(9) 0.13047(2) 0.14552(2) 0.00676(4) Uani 0.6619(15) 1 d P . . Na2 Na 0.926683(9) 0.13047(2) 0.14552(2) 0.00676(4) Uani 0.3381(15) 1 d P . . Na3 Na 0.22184(4) 0.12804(10) 0.65317(10) 0.02031(18) Uani 0.992(4) 1 d P . . Si1 Si 0.60599(2) 0.09732(5) 0.34097(5) 0.00908(6) Uani 1 1 d . . . Si2 Si 0.89081(2) 0.15087(5) 0.65803(5) 0.00786(6) Uani 1 1 d . . . Si3 Si 0.22480(2) 0.12431(5) 0.14522(5) 0.00824(6) Uani 1 1 d . . . O1 O 0.32656(6) 0.13168(15) 0.12521(15) 0.01530(16) Uani 1 1 d . . . O2 O 0.16459(6) 0.11965(16) 0.94579(14) 0.01547(16) Uani 1 1 d . . . O3 O 0.58655(8) 0.19094(15) 0.54506(15) 0.01824(19) Uani 1 1 d D . . O4 O 0.90687(7) 0.05417(14) 0.45503(14) 0.01353(16) Uani 1 1 d . . . O5 O 0.52789(7) 0.12303(15) 0.17791(15) 0.01656(17) Uani 1 1 d . . . O6 O 0.96747(6) 0.12198(15) 0.82615(13) 0.01428(16) Uani 1 1 d . . . O7 O 0.69622(6) 0.19194(14) 0.27657(16) 0.01578(17) Uani 1 1 d . . . O8 O 0.79877(6) 0.06449(14) 0.72446(15) 0.01364(16) Uani 1 1 d . . . O9 O 0.36860(6) 0.12445(13) 0.61924(15) 0.01333(15) Uani 1 1 d . . . H H 0.577(2) 0.317(3) 0.540(4) 0.050 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ca1 0.01343(12) 0.01254(12) 0.01566(13) -0.00094(9) 0.00149(8) -0.00105(8) Na1 0.01343(12) 0.01254(12) 0.01566(13) -0.00094(9) 0.00149(8) -0.00105(8) Y2 0.00628(6) 0.00661(6) 0.00741(6) 0.00010(5) 0.00063(4) -0.00032(4) Na2 0.00628(6) 0.00661(6) 0.00741(6) 0.00010(5) 0.00063(4) -0.00032(4) Na3 0.0132(3) 0.0252(3) 0.0234(3) -0.0004(2) 0.0061(2) -0.0026(2) Si1 0.00951(13) 0.00672(13) 0.01076(13) 0.00015(9) -0.00046(10) 0.00052(9) Si2 0.00789(12) 0.00738(13) 0.00819(12) 0.00038(9) -0.00001(9) -0.00001(9) Si3 0.00699(12) 0.00889(12) 0.00876(12) -0.00003(10) 0.00036(9) -0.00085(10) O1 0.0085(3) 0.0195(4) 0.0181(4) -0.0002(4) 0.0025(3) -0.0023(3) O2 0.0125(4) 0.0234(5) 0.0101(3) 0.0007(3) -0.0015(3) -0.0033(3) O3 0.0269(5) 0.0142(4) 0.0141(4) -0.0021(3) 0.0044(4) 0.0038(4) O4 0.0175(4) 0.0133(4) 0.0099(4) -0.0029(3) 0.0019(3) 0.0024(3) O5 0.0131(4) 0.0183(4) 0.0171(4) -0.0001(4) -0.0051(3) 0.0019(3) O6 0.0113(3) 0.0212(4) 0.0098(3) 0.0023(3) -0.0021(3) 0.0004(3) O7 0.0131(4) 0.0127(4) 0.0216(5) 0.0060(3) 0.0018(3) -0.0021(3) O8 0.0101(4) 0.0118(3) 0.0193(4) 0.0047(3) 0.0028(3) -0.0010(3) O9 0.0144(4) 0.0066(3) 0.0189(4) 0.0004(3) 0.0010(3) 0.0004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ca1 O3 2.2816(11) . ? Ca1 O1 2.3158(11) 3_656 ? Ca1 O2 2.3238(11) 4_665 ? Ca1 O5 2.3535(11) 3_656 ? Ca1 O5 2.3968(11) 1_556 ? Ca1 O6 2.4761(11) 4_565 ? Ca1 Na3 3.3006(7) 4_665 ? Ca1 Si1 3.3391(4) 1_556 ? Ca1 Si3 3.4056(4) 4_666 ? Ca1 Si1 3.4098(4) 3_656 ? Ca1 Y2 3.4398(3) 2_646 ? Ca1 Na2 3.4398(3) 2_646 ? Y2 O4 2.2723(10) . ? Y2 O1 2.2760(10) 4_665 ? Y2 O2 2.3091(10) 3_656 ? Y2 O5 2.3337(10) 4_665 ? Y2 O6 2.3710(10) 1_554 ? Y2 O6 2.4118(10) 3_756 ? Y2 Na3 3.3393(7) 3_656 ? Y2 Si2 3.3998(4) 1_554 ? Y2 Na1 3.4398(3) 2_656 ? Y2 Ca1 3.4398(3) 2_656 ? Y2 Na1 3.5848(3) 2_646 ? Y2 Ca1 3.5848(3) 2_646 ? Na3 O2 2.2989(12) . ? Na3 O9 2.3085(12) . ? Na3 O4 2.4329(12) 3_656 ? Na3 O8 2.4953(12) 4_565 ? Na3 O3 2.5100(14) 4_565 ? Na3 O7 2.6062(12) 3_656 ? Na3 O7 2.9108(13) 4_565 ? Na3 O8 2.9531(13) 3_656 ? Na3 Si2 3.0426(7) 4_565 ? Na3 Si1 3.1002(8) 3_656 ? Na3 Na1 3.3006(7) 4_565 ? Na3 Ca1 3.3006(7) 4_565 ? Si1 O5 1.5955(10) . ? Si1 O3 1.6210(11) . ? Si1 O9 1.6244(10) 3_656 ? Si1 O7 1.6471(10) . ? Si1 Na3 3.1002(8) 3_656 ? Si1 Na3 3.3149(8) 4_665 ? Si1 Ca1 3.3391(4) 1_554 ? Si1 Na1 3.3391(4) 1_554 ? Si1 Na1 3.4098(4) 3_656 ? Si1 Ca1 3.4098(4) 3_656 ? Si2 O6 1.6060(10) . ? Si2 O4 1.6102(10) . ? Si2 O9 1.6325(10) 4_665 ? Si2 O8 1.6545(10) . ? Si2 Na3 3.0426(7) 4_665 ? Si2 Na3 3.3046(8) 3_656 ? Si2 Y2 3.3998(4) 1_556 ? Si2 Na2 3.3998(4) 1_556 ? Si2 Ca1 3.4883(4) 4_665 ? Si2 Na1 3.4883(4) 4_665 ? Si3 O1 1.5971(10) . ? Si3 O2 1.6047(10) 1_554 ? Si3 O7 1.6657(10) 4_565 ? Si3 O8 1.6667(10) 3_656 ? Si3 Ca1 3.4056(4) 4_564 ? Si3 Na1 3.4056(4) 4_564 ? Si3 Na3 3.4293(8) 1_554 ? Si3 Na2 3.4607(4) 3_655 ? Si3 Na1 3.5285(4) 3_656 ? Si3 Ca1 3.5285(4) 3_656 ? O1 Na2 2.2760(10) 4_565 ? O1 Y2 2.2760(10) 4_565 ? O1 Ca1 2.3158(11) 3_656 ? O1 Na1 2.3158(11) 3_656 ? O2 Si3 1.6047(10) 1_556 ? O2 Na2 2.3091(10) 3_656 ? O2 Y2 2.3091(10) 3_656 ? O2 Ca1 2.3238(11) 4_565 ? O2 Na1 2.3238(11) 4_565 ? O3 H 0.901(17) . ? O3 Na3 2.5100(14) 4_665 ? O4 Na3 2.4329(12) 3_656 ? O5 Na2 2.3337(10) 4_565 ? O5 Y2 2.3337(10) 4_565 ? O5 Ca1 2.3535(11) 3_656 ? O5 Na1 2.3535(11) 3_656 ? O5 Ca1 2.3968(11) 1_554 ? O5 Na1 2.3968(11) 1_554 ? O6 Na2 2.3710(10) 1_556 ? O6 Y2 2.3710(10) 1_556 ? O6 Na2 2.4118(10) 3_756 ? O6 Y2 2.4118(10) 3_756 ? O6 Na1 2.4761(11) 4_665 ? O6 Ca1 2.4761(11) 4_665 ? O7 Si3 1.6657(10) 4_665 ? O7 Na3 2.6062(12) 3_656 ? O7 Na3 2.9108(13) 4_665 ? O8 Si3 1.6667(10) 3_656 ? O8 Na3 2.4953(12) 4_665 ? O8 Na3 2.9531(13) 3_656 ? O9 Si1 1.6244(10) 3_656 ? O9 Si2 1.6325(10) 4_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Ca1 O1 96.06(4) . 3_656 ? O3 Ca1 O2 89.12(4) . 4_665 ? O1 Ca1 O2 103.13(4) 3_656 4_665 ? O3 Ca1 O5 98.66(4) . 3_656 ? O1 Ca1 O5 83.53(4) 3_656 3_656 ? O2 Ca1 O5 169.24(4) 4_665 3_656 ? O3 Ca1 O5 160.65(4) . 1_556 ? O1 Ca1 O5 103.08(4) 3_656 1_556 ? O2 Ca1 O5 89.23(4) 4_665 1_556 ? O5 Ca1 O5 80.96(4) 3_656 1_556 ? O3 Ca1 O6 81.31(4) . 4_565 ? O1 Ca1 O6 175.76(3) 3_656 4_565 ? O2 Ca1 O6 80.22(4) 4_665 4_565 ? O5 Ca1 O6 93.54(4) 3_656 4_565 ? O5 Ca1 O6 79.41(3) 1_556 4_565 ? O3 Ca1 Na3 49.41(3) . 4_665 ? O1 Ca1 Na3 87.81(3) 3_656 4_665 ? O2 Ca1 Na3 44.14(3) 4_665 4_665 ? O5 Ca1 Na3 145.80(3) 3_656 4_665 ? O5 Ca1 Na3 133.24(3) 1_556 4_665 ? O6 Ca1 Na3 92.94(3) 4_565 4_665 ? O3 Ca1 Si1 164.78(3) . 1_556 ? O1 Ca1 Si1 83.90(3) 3_656 1_556 ? O2 Ca1 Si1 76.12(3) 4_665 1_556 ? O5 Ca1 Si1 96.47(3) 3_656 1_556 ? O5 Ca1 Si1 26.31(2) 1_556 1_556 ? O6 Ca1 Si1 99.52(2) 4_565 1_556 ? Na3 Ca1 Si1 115.466(15) 4_665 1_556 ? O3 Ca1 Si3 110.31(3) . 4_666 ? O1 Ca1 Si3 88.77(3) 3_656 4_666 ? O2 Ca1 Si3 24.32(2) 4_665 4_666 ? O5 Ca1 Si3 150.66(3) 3_656 4_666 ? O5 Ca1 Si3 73.27(3) 1_556 4_666 ? O6 Ca1 Si3 95.26(2) 4_565 4_666 ? Na3 Ca1 Si3 61.486(14) 4_665 4_666 ? Si1 Ca1 Si3 54.472(9) 1_556 4_666 ? O3 Ca1 Si1 79.76(3) . 3_656 ? O1 Ca1 Si1 100.69(3) 3_656 3_656 ? O2 Ca1 Si1 154.63(3) 4_665 3_656 ? O5 Ca1 Si1 24.37(2) 3_656 3_656 ? O5 Ca1 Si1 93.82(3) 1_556 3_656 ? O6 Ca1 Si1 75.62(2) 4_565 3_656 ? Na3 Ca1 Si1 129.144(16) 4_665 3_656 ? Si1 Ca1 Si1 115.271(10) 1_556 3_656 ? Si3 Ca1 Si1 165.564(12) 4_666 3_656 ? O3 Ca1 Y2 101.91(3) . 2_646 ? O1 Ca1 Y2 41.05(2) 3_656 2_646 ? O2 Ca1 Y2 142.90(3) 4_665 2_646 ? O5 Ca1 Y2 42.57(3) 3_656 2_646 ? O5 Ca1 Y2 90.92(3) 1_556 2_646 ? O6 Ca1 Y2 136.11(3) 4_565 2_646 ? Na3 Ca1 Y2 122.645(14) 4_665 2_646 ? Si1 Ca1 Y2 88.098(9) 1_556 2_646 ? Si3 Ca1 Y2 122.935(10) 4_666 2_646 ? Si1 Ca1 Y2 62.316(7) 3_656 2_646 ? O3 Ca1 Na2 101.91(3) . 2_646 ? O1 Ca1 Na2 41.05(2) 3_656 2_646 ? O2 Ca1 Na2 142.90(3) 4_665 2_646 ? O5 Ca1 Na2 42.57(3) 3_656 2_646 ? O5 Ca1 Na2 90.92(3) 1_556 2_646 ? O6 Ca1 Na2 136.11(3) 4_565 2_646 ? Na3 Ca1 Na2 122.645(14) 4_665 2_646 ? Si1 Ca1 Na2 88.098(9) 1_556 2_646 ? Si3 Ca1 Na2 122.935(10) 4_666 2_646 ? Si1 Ca1 Na2 62.316(7) 3_656 2_646 ? Y2 Ca1 Na2 0.000(7) 2_646 2_646 ? O4 Y2 O1 94.74(4) . 4_665 ? O4 Y2 O2 87.20(4) . 3_656 ? O1 Y2 O2 98.26(4) 4_665 3_656 ? O4 Y2 O5 103.29(4) . 4_665 ? O1 Y2 O5 84.86(4) 4_665 4_665 ? O2 Y2 O5 168.83(4) 3_656 4_665 ? O4 Y2 O6 163.21(4) . 1_554 ? O1 Y2 O6 101.41(4) 4_665 1_554 ? O2 Y2 O6 85.99(4) 3_656 1_554 ? O5 Y2 O6 82.87(4) 4_665 1_554 ? O4 Y2 O6 84.13(3) . 3_756 ? O1 Y2 O6 178.86(3) 4_665 3_756 ? O2 Y2 O6 81.89(4) 3_656 3_756 ? O5 Y2 O6 95.21(4) 4_665 3_756 ? O6 Y2 O6 79.73(3) 1_554 3_756 ? O4 Y2 Na3 46.76(3) . 3_656 ? O1 Y2 Na3 86.17(3) 4_665 3_656 ? O2 Y2 Na3 43.44(3) 3_656 3_656 ? O5 Y2 Na3 147.73(3) 4_665 3_656 ? O6 Y2 Na3 129.33(3) 1_554 3_656 ? O6 Y2 Na3 93.18(3) 3_756 3_656 ? O4 Y2 Si2 159.51(3) . 1_554 ? O1 Y2 Si2 81.80(3) 4_665 1_554 ? O2 Y2 Si2 73.43(2) 3_656 1_554 ? O5 Y2 Si2 96.53(3) 4_665 1_554 ? O6 Y2 Si2 25.09(2) 1_554 1_554 ? O6 Y2 Si2 99.32(2) 3_756 1_554 ? Na3 Y2 Si2 112.745(14) 3_656 1_554 ? O4 Y2 Na1 104.25(2) . 2_656 ? O1 Y2 Na1 41.93(3) 4_665 2_656 ? O2 Y2 Na1 138.47(3) 3_656 2_656 ? O5 Y2 Na1 43.01(3) 4_665 2_656 ? O6 Y2 Na1 90.96(3) 1_554 2_656 ? O6 Y2 Na1 138.19(2) 3_756 2_656 ? Na3 Y2 Na1 122.652(13) 3_656 2_656 ? Si2 Y2 Na1 86.715(8) 1_554 2_656 ? O4 Y2 Ca1 104.25(2) . 2_656 ? O1 Y2 Ca1 41.93(3) 4_665 2_656 ? O2 Y2 Ca1 138.47(3) 3_656 2_656 ? O5 Y2 Ca1 43.01(3) 4_665 2_656 ? O6 Y2 Ca1 90.96(3) 1_554 2_656 ? O6 Y2 Ca1 138.19(2) 3_756 2_656 ? Na3 Y2 Ca1 122.652(13) 3_656 2_656 ? Si2 Y2 Ca1 86.715(8) 1_554 2_656 ? Na1 Y2 Ca1 0.0 2_656 2_656 ? O4 Y2 Na1 76.95(2) . 2_646 ? O1 Y2 Na1 136.39(3) 4_665 2_646 ? O2 Y2 Na1 39.46(3) 3_656 2_646 ? O5 Y2 Na1 138.74(3) 4_665 2_646 ? O6 Y2 Na1 88.09(3) 1_554 2_646 ? O6 Y2 Na1 43.53(2) 3_756 2_646 ? Na3 Y2 Na1 56.805(13) 3_656 2_646 ? Si2 Y2 Na1 91.581(7) 1_554 2_646 ? Na1 Y2 Na1 177.781(10) 2_656 2_646 ? Ca1 Y2 Na1 177.781(10) 2_656 2_646 ? O4 Y2 Ca1 76.95(2) . 2_646 ? O1 Y2 Ca1 136.39(3) 4_665 2_646 ? O2 Y2 Ca1 39.46(3) 3_656 2_646 ? O5 Y2 Ca1 138.74(3) 4_665 2_646 ? O6 Y2 Ca1 88.09(3) 1_554 2_646 ? O6 Y2 Ca1 43.53(2) 3_756 2_646 ? Na3 Y2 Ca1 56.805(13) 3_656 2_646 ? Si2 Y2 Ca1 91.581(7) 1_554 2_646 ? Na1 Y2 Ca1 177.781(10) 2_656 2_646 ? Ca1 Y2 Ca1 177.781(10) 2_656 2_646 ? Na1 Y2 Ca1 0.0 2_646 2_646 ? O2 Na3 O9 123.60(5) . . ? O2 Na3 O4 83.73(4) . 3_656 ? O9 Na3 O4 138.67(5) . 3_656 ? O2 Na3 O8 93.49(4) . 4_565 ? O9 Na3 O8 64.67(4) . 4_565 ? O4 Na3 O8 151.77(4) 3_656 4_565 ? O2 Na3 O3 84.32(4) . 4_565 ? O9 Na3 O3 141.20(5) . 4_565 ? O4 Na3 O3 62.18(4) 3_656 4_565 ? O8 Na3 O3 89.60(4) 4_565 4_565 ? O2 Na3 O7 91.80(4) . 3_656 ? O9 Na3 O7 62.72(4) . 3_656 ? O4 Na3 O7 88.69(4) 3_656 3_656 ? O8 Na3 O7 119.51(4) 4_565 3_656 ? O3 Na3 O7 150.84(4) 4_565 3_656 ? O2 Na3 O7 141.31(4) . 4_565 ? O9 Na3 O7 88.17(4) . 4_565 ? O4 Na3 O7 84.65(4) 3_656 4_565 ? O8 Na3 O7 80.10(4) 4_565 4_565 ? O3 Na3 O7 57.73(3) 4_565 4_565 ? O7 Na3 O7 124.68(3) 3_656 4_565 ? O2 Na3 O8 139.56(4) . 3_656 ? O9 Na3 O8 86.12(4) . 3_656 ? O4 Na3 O8 57.47(3) 3_656 3_656 ? O8 Na3 O8 125.85(3) 4_565 3_656 ? O3 Na3 O8 86.75(4) 4_565 3_656 ? O7 Na3 O8 77.58(4) 3_656 3_656 ? O7 Na3 O8 53.02(3) 4_565 3_656 ? O2 Na3 Si2 113.82(4) . 4_565 ? O9 Na3 Si2 31.93(2) . 4_565 ? O4 Na3 Si2 162.41(4) 3_656 4_565 ? O8 Na3 Si2 32.92(2) 4_565 4_565 ? O3 Na3 Si2 116.11(4) 4_565 4_565 ? O7 Na3 Si2 91.91(3) 3_656 4_565 ? O7 Na3 Si2 80.56(3) 4_565 4_565 ? O8 Na3 Si2 105.53(3) 3_656 4_565 ? O2 Na3 Si1 112.07(4) . 3_656 ? O9 Na3 Si1 30.75(2) . 3_656 ? O4 Na3 Si1 114.63(3) 3_656 3_656 ? O8 Na3 Si1 92.50(3) 4_565 3_656 ? O3 Na3 Si1 163.29(4) 4_565 3_656 ? O7 Na3 Si1 32.09(2) 3_656 3_656 ? O7 Na3 Si1 106.34(3) 4_565 3_656 ? O8 Na3 Si1 78.59(3) 3_656 3_656 ? Si2 Na3 Si1 61.385(15) 4_565 3_656 ? O2 Na3 Na1 44.74(3) . 4_565 ? O9 Na3 Na1 140.20(4) . 4_565 ? O4 Na3 Na1 81.13(3) 3_656 4_565 ? O8 Na3 Na1 77.36(3) 4_565 4_565 ? O3 Na3 Na1 43.65(3) 4_565 4_565 ? O7 Na3 Na1 136.00(3) 3_656 4_565 ? O7 Na3 Na1 96.98(3) 4_565 4_565 ? O8 Na3 Na1 127.94(3) 3_656 4_565 ? Si2 Na3 Na1 110.00(2) 4_565 4_565 ? Si1 Na3 Na1 152.63(3) 3_656 4_565 ? O2 Na3 Ca1 44.74(3) . 4_565 ? O9 Na3 Ca1 140.20(4) . 4_565 ? O4 Na3 Ca1 81.13(3) 3_656 4_565 ? O8 Na3 Ca1 77.36(3) 4_565 4_565 ? O3 Na3 Ca1 43.65(3) 4_565 4_565 ? O7 Na3 Ca1 136.00(3) 3_656 4_565 ? O7 Na3 Ca1 96.98(3) 4_565 4_565 ? O8 Na3 Ca1 127.94(3) 3_656 4_565 ? Si2 Na3 Ca1 110.00(2) 4_565 4_565 ? Si1 Na3 Ca1 152.63(3) 3_656 4_565 ? Na1 Na3 Ca1 0.000(6) 4_565 4_565 ? O5 Si1 O3 113.05(6) . . ? O5 Si1 O9 112.79(6) . 3_656 ? O3 Si1 O9 107.47(6) . 3_656 ? O5 Si1 O7 111.63(6) . . ? O3 Si1 O7 107.77(6) . . ? O9 Si1 O7 103.57(5) 3_656 . ? O5 Si1 Na3 131.65(4) . 3_656 ? O3 Si1 Na3 115.03(5) . 3_656 ? O9 Si1 Na3 46.60(4) 3_656 3_656 ? O7 Si1 Na3 57.20(4) . 3_656 ? O5 Si1 Na3 137.26(4) . 4_665 ? O3 Si1 Na3 47.10(5) . 4_665 ? O9 Si1 Na3 109.68(4) 3_656 4_665 ? O7 Si1 Na3 61.39(4) . 4_665 ? Na3 Si1 Na3 82.723(13) 3_656 4_665 ? O5 Si1 Ca1 41.74(4) . 1_554 ? O3 Si1 Ca1 147.27(4) . 1_554 ? O9 Si1 Ca1 103.08(4) 3_656 1_554 ? O7 Si1 Ca1 75.52(4) . 1_554 ? Na3 Si1 Ca1 94.440(17) 3_656 1_554 ? Na3 Si1 Ca1 130.345(17) 4_665 1_554 ? O5 Si1 Na1 41.74(4) . 1_554 ? O3 Si1 Na1 147.27(4) . 1_554 ? O9 Si1 Na1 103.08(4) 3_656 1_554 ? O7 Si1 Na1 75.52(4) . 1_554 ? Na3 Si1 Na1 94.440(17) 3_656 1_554 ? Na3 Si1 Na1 130.345(17) 4_665 1_554 ? Ca1 Si1 Na1 0.000(9) 1_554 1_554 ? O5 Si1 Na1 37.49(4) . 3_656 ? O3 Si1 Na1 109.43(5) . 3_656 ? O9 Si1 Na1 79.69(4) 3_656 3_656 ? O7 Si1 Na1 139.61(4) . 3_656 ? Na3 Si1 Na1 117.303(17) 3_656 3_656 ? Na3 Si1 Na1 156.012(16) 4_665 3_656 ? Ca1 Si1 Na1 64.729(10) 1_554 3_656 ? Na1 Si1 Na1 64.729(10) 1_554 3_656 ? O5 Si1 Ca1 37.49(4) . 3_656 ? O3 Si1 Ca1 109.43(5) . 3_656 ? O9 Si1 Ca1 79.69(4) 3_656 3_656 ? O7 Si1 Ca1 139.61(4) . 3_656 ? Na3 Si1 Ca1 117.303(17) 3_656 3_656 ? Na3 Si1 Ca1 156.012(16) 4_665 3_656 ? Ca1 Si1 Ca1 64.729(10) 1_554 3_656 ? Na1 Si1 Ca1 64.729(10) 1_554 3_656 ? Na1 Si1 Ca1 0.000(13) 3_656 3_656 ? O6 Si2 O4 115.24(6) . . ? O6 Si2 O9 111.99(5) . 4_665 ? O4 Si2 O9 107.99(5) . 4_665 ? O6 Si2 O8 110.45(5) . . ? O4 Si2 O8 107.28(6) . . ? O9 Si2 O8 103.09(5) 4_665 . ? O6 Si2 Na3 130.73(4) . 4_665 ? O4 Si2 Na3 113.98(4) . 4_665 ? O9 Si2 Na3 48.42(4) 4_665 4_665 ? O8 Si2 Na3 55.04(4) . 4_665 ? O6 Si2 Na3 135.87(4) . 3_656 ? O4 Si2 Na3 44.47(4) . 3_656 ? O9 Si2 Na3 111.89(4) 4_665 3_656 ? O8 Si2 Na3 63.16(4) . 3_656 ? Na3 Si2 Na3 83.773(13) 4_665 3_656 ? O6 Si2 Y2 38.75(4) . 1_556 ? O4 Si2 Y2 146.92(4) . 1_556 ? O9 Si2 Y2 102.69(4) 4_665 1_556 ? O8 Si2 Y2 76.82(4) . 1_556 ? Na3 Si2 Y2 95.511(16) 4_665 1_556 ? Na3 Si2 Y2 131.427(16) 3_656 1_556 ? O6 Si2 Na2 38.75(4) . 1_556 ? O4 Si2 Na2 146.92(4) . 1_556 ? O9 Si2 Na2 102.69(4) 4_665 1_556 ? O8 Si2 Na2 76.82(4) . 1_556 ? Na3 Si2 Na2 95.511(16) 4_665 1_556 ? Na3 Si2 Na2 131.427(16) 3_656 1_556 ? Y2 Si2 Na2 0.000(5) 1_556 1_556 ? O6 Si2 Ca1 39.73(4) . 4_665 ? O4 Si2 Ca1 111.42(4) . 4_665 ? O9 Si2 Ca1 77.06(4) 4_665 4_665 ? O8 Si2 Ca1 139.16(4) . 4_665 ? Na3 Si2 Ca1 116.617(17) 4_665 4_665 ? Na3 Si2 Ca1 155.387(16) 3_656 4_665 ? Y2 Si2 Ca1 63.724(8) 1_556 4_665 ? Na2 Si2 Ca1 63.724(8) 1_556 4_665 ? O6 Si2 Na1 39.73(4) . 4_665 ? O4 Si2 Na1 111.42(4) . 4_665 ? O9 Si2 Na1 77.06(4) 4_665 4_665 ? O8 Si2 Na1 139.16(4) . 4_665 ? Na3 Si2 Na1 116.617(17) 4_665 4_665 ? Na3 Si2 Na1 155.387(16) 3_656 4_665 ? Y2 Si2 Na1 63.724(8) 1_556 4_665 ? Na2 Si2 Na1 63.724(8) 1_556 4_665 ? Ca1 Si2 Na1 0.000(10) 4_665 4_665 ? O1 Si3 O2 115.28(6) . 1_554 ? O1 Si3 O7 109.67(5) . 4_565 ? O2 Si3 O7 109.28(6) 1_554 4_565 ? O1 Si3 O8 109.88(5) . 3_656 ? O2 Si3 O8 108.53(5) 1_554 3_656 ? O7 Si3 O8 103.54(5) 4_565 3_656 ? O1 Si3 Ca1 123.51(4) . 4_564 ? O2 Si3 Ca1 36.62(4) 1_554 4_564 ? O7 Si3 Ca1 73.30(4) 4_565 4_564 ? O8 Si3 Ca1 124.54(4) 3_656 4_564 ? O1 Si3 Na1 123.51(4) . 4_564 ? O2 Si3 Na1 36.62(4) 1_554 4_564 ? O7 Si3 Na1 73.30(4) 4_565 4_564 ? O8 Si3 Na1 124.54(4) 3_656 4_564 ? Ca1 Si3 Na1 0.000(10) 4_564 4_564 ? O1 Si3 Na3 80.61(4) . 1_554 ? O2 Si3 Na3 34.68(4) 1_554 1_554 ? O7 Si3 Na3 124.37(4) 4_565 1_554 ? O8 Si3 Na3 124.63(4) 3_656 1_554 ? Ca1 Si3 Na3 57.750(13) 4_564 1_554 ? Na1 Si3 Na3 57.750(13) 4_564 1_554 ? O1 Si3 Na2 126.10(4) . 3_655 ? O2 Si3 Na2 33.89(4) 1_554 3_655 ? O7 Si3 Na2 121.54(4) 4_565 3_655 ? O8 Si3 Na2 74.81(4) 3_656 3_655 ? Ca1 Si3 Na2 62.940(8) 4_564 3_655 ? Na1 Si3 Na2 62.940(8) 4_564 3_655 ? Na3 Si3 Na2 57.978(12) 1_554 3_655 ? O1 Si3 Na1 31.22(4) . 3_656 ? O2 Si3 Na1 114.76(4) 1_554 3_656 ? O7 Si3 Na1 131.28(4) 4_565 3_656 ? O8 Si3 Na1 81.62(4) 3_656 3_656 ? Ca1 Si3 Na1 142.399(10) 4_564 3_656 ? Na1 Si3 Na1 142.399(10) 4_564 3_656 ? Na3 Si3 Na1 85.624(14) 1_554 3_656 ? Na2 Si3 Na1 106.707(10) 3_655 3_656 ? O1 Si3 Ca1 31.22(4) . 3_656 ? O2 Si3 Ca1 114.76(4) 1_554 3_656 ? O7 Si3 Ca1 131.28(4) 4_565 3_656 ? O8 Si3 Ca1 81.62(4) 3_656 3_656 ? Ca1 Si3 Ca1 142.399(10) 4_564 3_656 ? Na1 Si3 Ca1 142.399(10) 4_564 3_656 ? Na3 Si3 Ca1 85.624(14) 1_554 3_656 ? Na2 Si3 Ca1 106.707(10) 3_655 3_656 ? Na1 Si3 Ca1 0.000(12) 3_656 3_656 ? Si3 O1 Na2 133.78(6) . 4_565 ? Si3 O1 Y2 133.78(6) . 4_565 ? Na2 O1 Y2 0.000(7) 4_565 4_565 ? Si3 O1 Ca1 127.83(6) . 3_656 ? Na2 O1 Ca1 97.02(4) 4_565 3_656 ? Y2 O1 Ca1 97.02(4) 4_565 3_656 ? Si3 O1 Na1 127.83(6) . 3_656 ? Na2 O1 Na1 97.02(4) 4_565 3_656 ? Y2 O1 Na1 97.02(4) 4_565 3_656 ? Ca1 O1 Na1 0.000(18) 3_656 3_656 ? Si3 O2 Na3 121.91(6) 1_556 . ? Si3 O2 Na2 123.30(6) 1_556 3_656 ? Na3 O2 Na2 92.88(4) . 3_656 ? Si3 O2 Y2 123.30(6) 1_556 3_656 ? Na3 O2 Y2 92.88(4) . 3_656 ? Na2 O2 Y2 0.000(7) 3_656 3_656 ? Si3 O2 Ca1 119.06(6) 1_556 4_565 ? Na3 O2 Ca1 91.12(4) . 4_565 ? Na2 O2 Ca1 101.39(4) 3_656 4_565 ? Y2 O2 Ca1 101.39(4) 3_656 4_565 ? Si3 O2 Na1 119.06(6) 1_556 4_565 ? Na3 O2 Na1 91.12(4) . 4_565 ? Na2 O2 Na1 101.39(4) 3_656 4_565 ? Y2 O2 Na1 101.39(4) 3_656 4_565 ? Ca1 O2 Na1 0.000(17) 4_565 4_565 ? H O3 Si1 114(2) . . ? H O3 Ca1 103(2) . . ? Si1 O3 Ca1 142.71(6) . . ? H O3 Na3 69(2) . 4_665 ? Si1 O3 Na3 104.67(6) . 4_665 ? Ca1 O3 Na3 86.94(4) . 4_665 ? Si2 O4 Y2 141.37(6) . . ? Si2 O4 Na3 107.91(5) . 3_656 ? Y2 O4 Na3 90.36(4) . 3_656 ? Si1 O5 Na2 127.85(6) . 4_565 ? Si1 O5 Y2 127.85(6) . 4_565 ? Na2 O5 Y2 0.000(5) 4_565 4_565 ? Si1 O5 Ca1 118.15(6) . 3_656 ? Na2 O5 Ca1 94.42(4) 4_565 3_656 ? Y2 O5 Ca1 94.42(4) 4_565 3_656 ? Si1 O5 Na1 118.15(6) . 3_656 ? Na2 O5 Na1 94.42(4) 4_565 3_656 ? Y2 O5 Na1 94.42(4) 4_565 3_656 ? Ca1 O5 Na1 0.000(19) 3_656 3_656 ? Si1 O5 Ca1 111.96(6) . 1_554 ? Na2 O5 Ca1 100.49(4) 4_565 1_554 ? Y2 O5 Ca1 100.49(4) 4_565 1_554 ? Ca1 O5 Ca1 99.04(4) 3_656 1_554 ? Na1 O5 Ca1 99.04(4) 3_656 1_554 ? Si1 O5 Na1 111.96(6) . 1_554 ? Na2 O5 Na1 100.49(4) 4_565 1_554 ? Y2 O5 Na1 100.49(4) 4_565 1_554 ? Ca1 O5 Na1 99.04(4) 3_656 1_554 ? Na1 O5 Na1 99.04(4) 3_656 1_554 ? Ca1 O5 Na1 0.000(11) 1_554 1_554 ? Si2 O6 Na2 116.16(5) . 1_556 ? Si2 O6 Y2 116.16(5) . 1_556 ? Na2 O6 Y2 0.000(6) 1_556 1_556 ? Si2 O6 Na2 127.31(6) . 3_756 ? Na2 O6 Na2 100.27(3) 1_556 3_756 ? Y2 O6 Na2 100.27(3) 1_556 3_756 ? Si2 O6 Y2 127.31(6) . 3_756 ? Na2 O6 Y2 100.27(3) 1_556 3_756 ? Y2 O6 Y2 100.27(3) 1_556 3_756 ? Na2 O6 Y2 0.000(8) 3_756 3_756 ? Si2 O6 Na1 115.77(5) . 4_665 ? Na2 O6 Na1 97.21(4) 1_556 4_665 ? Y2 O6 Na1 97.21(4) 1_556 4_665 ? Na2 O6 Na1 94.34(3) 3_756 4_665 ? Y2 O6 Na1 94.34(3) 3_756 4_665 ? Si2 O6 Ca1 115.77(5) . 4_665 ? Na2 O6 Ca1 97.21(4) 1_556 4_665 ? Y2 O6 Ca1 97.21(4) 1_556 4_665 ? Na2 O6 Ca1 94.34(3) 3_756 4_665 ? Y2 O6 Ca1 94.34(3) 3_756 4_665 ? Na1 O6 Ca1 0.000(18) 4_665 4_665 ? Si1 O7 Si3 137.47(7) . 4_665 ? Si1 O7 Na3 90.71(4) . 3_656 ? Si3 O7 Na3 128.49(6) 4_665 3_656 ? Si1 O7 Na3 88.82(5) . 4_665 ? Si3 O7 Na3 97.97(5) 4_665 4_665 ? Na3 O7 Na3 100.37(4) 3_656 4_665 ? Si2 O8 Si3 132.95(6) . 3_656 ? Si2 O8 Na3 92.04(4) . 4_665 ? Si3 O8 Na3 132.30(5) 3_656 4_665 ? Si2 O8 Na3 86.84(4) . 3_656 ? Si3 O8 Na3 96.37(5) 3_656 3_656 ? Na3 O8 Na3 101.94(4) 4_665 3_656 ? Si1 O9 Si2 148.67(7) 3_656 4_565 ? Si1 O9 Na3 102.66(5) 3_656 . ? Si2 O9 Na3 99.65(5) 4_565 . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 40.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.912 _refine_diff_density_min -0.780 _refine_diff_density_rms 0.121