data_new2 _audit_creation_method SHELXL-97 _chemical_name_systematic "Calcium yttrium alluminium silicate" _chemical_formula_sum 'H Al2 Ca O10 Si2 Y' _chemical_formula_weight 400.14 _chemical_name_mineral Pilawite ; 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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 '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' _symmetry_space_group_name_H-M 'P 21 c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.571(5) _cell_length_b 7.261(4) _cell_length_c 11.187(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.001(17) _cell_angle_gamma 90.00 _cell_volume 696.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_density_diffrn 3.818 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 9.765 _exptl_absorpt_correction_type 'SADABS' _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7811 _diffrn_reflns_av_R_equivalents 0.0206 _diffrn_reflns_av_sigmaI/netI 0.0157 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 30.10 _reflns_number_total 2045 _reflns_number_gt 2009 _reflns_threshold_expression >2sigma(I) _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0160P)^2^+4.0895P] 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 SHELXL _refine_ls_extinction_coef 0.0028(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2045 _refine_ls_number_parameters 158 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0280 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_ref 0.0704 _refine_ls_wR_factor_gt 0.0703 _refine_ls_goodness_of_fit_ref 1.257 _refine_ls_restrained_S_all 1.257 _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 Y1 Y 0.41902(3) 0.26152(5) 0.48095(5) 0.00812(14) Uani 1.069(5) 1 d P . . Y2 Y 0.4197(12) 0.2618(15) 0.0318(18) 0.019(3) Uiso 0.044(4) 1 d P . . Ca Ca 0.07950(7) 0.51266(8) 0.25709(6) 0.0107(2) Uani 1.125(5) 1 d P . . Si1 Si 0.06470(10) 0.25341(13) 0.00078(8) 0.0075(2) Uani 1 1 d . . . Si2 Si 0.56915(10) 0.01834(13) 0.24744(8) 0.0081(2) Uani 1 1 d . . . Al1 Al 0.24535(11) 0.61551(14) 0.61563(9) 0.0079(2) Uani 1 1 d . . . Al2 Al 0.74942(11) 0.38393(14) 0.11481(9) 0.0084(3) Uani 1.032(7) 1 d P . . O1 O 0.0417(3) 0.7823(4) 0.3810(2) 0.0108(5) Uani 1 1 d . . . O2 O 0.0449(3) 0.7686(3) 0.1189(2) 0.0103(5) Uani 1 1 d . . . O3 O 0.1793(3) 0.0758(3) 0.0145(2) 0.0111(5) Uani 1 1 d . . . O4 O 0.1928(3) 0.0811(3) 0.4873(2) 0.0112(5) Uani 1 1 d . . . O5 O 0.6825(3) 0.2039(4) 0.2529(2) 0.0105(5) Uani 1 1 d . . . O6 O 0.3150(3) 0.3458(4) 0.2766(3) 0.0154(5) Uani 1 1 d . . . O7 O 0.4527(3) 0.0144(4) 0.1288(2) 0.0110(5) Uani 1 1 d . . . O8 O 0.5313(3) 0.4933(4) 0.1304(2) 0.0109(5) Uani 1 1 d . . . O9 O 0.6719(3) 0.2433(3) 0.0008(2) 0.0093(5) Uani 1 1 d . . . OH O 0.1900(3) 0.0194(3) 0.2503(2) 0.0088(4) Uani 1 1 d D . . H1 H 0.233(6) 0.144(3) 0.248(5) 0.021(13) 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 Y1 0.00566(14) 0.00732(16) 0.0114(3) -0.00277(12) 0.00049(10) -0.00058(9) Ca 0.0074(3) 0.0080(3) 0.0167(3) 0.0005(2) 0.0003(2) -0.0006(2) Si1 0.0066(4) 0.0068(4) 0.0091(4) 0.0002(3) -0.0002(3) -0.0003(3) Si2 0.0075(4) 0.0074(4) 0.0095(4) -0.0002(3) 0.0001(3) -0.0007(3) Al1 0.0072(4) 0.0071(5) 0.0094(4) 0.0005(3) 0.0006(3) 0.0001(3) Al2 0.0078(5) 0.0076(5) 0.0098(5) -0.0011(3) -0.0005(3) -0.0002(3) O1 0.0103(11) 0.0121(11) 0.0099(11) 0.0003(9) 0.0017(8) -0.0013(9) O2 0.0097(11) 0.0109(11) 0.0103(11) 0.0002(9) -0.0002(8) -0.0009(9) O3 0.0101(10) 0.0088(11) 0.0143(11) 0.0012(9) 0.0008(9) 0.0013(9) O4 0.0111(11) 0.0084(11) 0.0142(11) -0.0003(9) -0.0001(9) 0.0009(9) O5 0.0108(11) 0.0093(11) 0.0113(11) -0.0002(9) -0.0003(8) -0.0007(9) O6 0.0135(12) 0.0097(12) 0.0231(13) 0.0004(10) 0.0035(10) -0.0010(9) O7 0.0109(11) 0.0114(11) 0.0108(10) 0.0006(9) 0.0000(8) -0.0035(9) O8 0.0105(10) 0.0114(11) 0.0109(10) 0.0004(9) 0.0020(8) 0.0027(9) O9 0.0082(10) 0.0087(11) 0.0110(11) -0.0022(8) 0.0002(8) -0.0009(8) OH 0.0088(10) 0.0068(10) 0.0109(10) -0.0003(8) 0.0009(8) -0.0004(8) _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 Y1 Y2 0.59(2) 4_566 ? Y1 O9 2.175(3) 4_566 ? Y1 O7 2.335(3) 4_566 ? Y1 O4 2.342(3) . ? Y1 O8 2.355(3) 2_645 ? Y1 O3 2.405(3) 4_566 ? Y1 O7 2.478(3) 2_655 ? Y1 O6 2.515(3) . ? Y1 O8 2.662(3) 4_566 ? Y1 Si1 3.051(2) 4_566 ? Y1 Si2 3.1662(17) 2_655 ? Y1 Al1 3.2170(19) 3_666 ? Y2 Y1 0.59(2) 4_565 ? Y2 O7 2.115(12) . ? Y2 O9 2.200(11) . ? Y2 O8 2.218(16) . ? Y2 O4 2.301(10) 4_565 ? Y2 O3 2.468(11) . ? Y2 O8 2.581(14) 3_665 ? Y2 O7 2.919(17) 3_655 ? Y2 Si1 3.057(10) . ? Y2 Al2 3.089(12) . ? Y2 Si2 3.093(19) 2_655 ? Y2 Si2 3.237(14) . ? Ca OH 2.310(3) 2 ? Ca O6 2.361(3) . ? Ca O1 2.424(3) . ? Ca O2 2.433(3) . ? Ca O5 2.472(3) 2_655 ? Ca O1 2.492(3) 2_545 ? Ca O2 2.500(3) 2_545 ? Ca Si2 3.013(2) 2_655 ? Ca O3 3.058(3) 4_566 ? Ca Al1 3.2839(19) 3_566 ? Ca Si1 3.3455(17) 4_566 ? Ca Al2 3.3547(19) 1_455 ? Si1 O3 1.627(3) . ? Si1 O2 1.630(3) 3_565 ? Si1 O1 1.633(3) 2_545 ? Si1 O4 1.637(3) 4_565 ? Si1 Y1 3.051(2) 4_565 ? Si1 Ca 3.3455(17) 4_565 ? Si1 Ca 3.4695(17) 2_545 ? Si1 Ca 3.5511(18) 3_565 ? Si2 O6 1.624(3) 2_645 ? Si2 O8 1.638(3) 2_645 ? Si2 O7 1.647(3) . ? Si2 O5 1.662(3) . ? Si2 Ca 3.013(2) 2_645 ? Si2 Y2 3.093(19) 2_645 ? Si2 Y1 3.1662(17) 2_645 ? Al1 O9 1.758(3) 2_655 ? Al1 OH 1.865(3) 4_566 ? Al1 O3 1.873(3) 4_566 ? Al1 O2 1.914(3) 4_576 ? Al1 O7 2.015(3) 4_566 ? Al1 O5 2.057(3) 3_666 ? Al1 Y1 3.2170(19) 3_666 ? Al1 Y2 3.266(10) 4_566 ? Al1 Ca 3.2839(19) 3_566 ? Al1 Ca 3.4486(18) 4_576 ? Al1 Y2 3.501(14) 2_655 ? Al2 O9 1.756(3) . ? Al2 OH 1.867(3) 2_655 ? Al2 O4 1.903(3) 2_655 ? Al2 O1 1.937(3) 2_645 ? Al2 O8 2.042(3) . ? Al2 O5 2.110(3) . ? Al2 Y1 3.2702(17) 2_655 ? Al2 Y1 3.3510(18) 4_565 ? Al2 Ca 3.3547(19) 1_655 ? Al2 Y2 3.365(11) 3_665 ? Al2 Ca 3.3761(17) 2_645 ? O1 Si1 1.633(3) 2 ? O1 Al2 1.937(3) 2_655 ? O1 Ca 2.492(3) 2 ? O2 Si1 1.630(3) 3_565 ? O2 Al1 1.914(3) 4_575 ? O2 Ca 2.500(3) 2 ? O3 Al1 1.873(3) 4_565 ? O3 Y1 2.405(3) 4_565 ? O3 Ca 3.058(3) 4_565 ? O4 Si1 1.637(3) 4_566 ? O4 Al2 1.903(3) 2_645 ? O4 Y2 2.301(11) 4_566 ? O5 Al1 2.057(3) 3_666 ? O5 Ca 2.472(3) 2_645 ? O6 Si2 1.624(3) 2_655 ? O7 Al1 2.015(3) 4_565 ? O7 Y1 2.335(3) 4_565 ? O7 Y1 2.478(3) 2_645 ? O7 Y2 2.919(17) 3_655 ? O8 Si2 1.638(3) 2_655 ? O8 Y1 2.355(3) 2_655 ? O8 Y2 2.581(14) 3_665 ? O8 Y1 2.662(3) 4_565 ? O9 Al1 1.758(3) 2_645 ? O9 Y1 2.175(3) 4_565 ? OH Al1 1.865(3) 4_565 ? OH Al2 1.867(3) 2_645 ? OH Ca 2.310(3) 2_545 ? OH H1 0.9800(12) . ? 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 Y2 Y1 O9 84.5(10) 4_566 4_566 ? Y2 Y1 O7 61.3(10) 4_566 4_566 ? O9 Y1 O7 80.13(9) 4_566 4_566 ? Y2 Y1 O4 78.8(10) 4_566 . ? O9 Y1 O4 144.27(9) 4_566 . ? O7 Y1 O4 117.41(9) 4_566 . ? Y2 Y1 O8 105.8(10) 4_566 2_645 ? O9 Y1 O8 81.45(9) 4_566 2_645 ? O7 Y1 O8 158.43(9) 4_566 2_645 ? O4 Y1 O8 73.20(9) . 2_645 ? Y2 Y1 O3 89.1(10) 4_566 4_566 ? O9 Y1 O3 147.61(9) 4_566 4_566 ? O7 Y1 O3 69.05(9) 4_566 4_566 ? O4 Y1 O3 63.92(10) . 4_566 ? O8 Y1 O3 130.68(9) 2_645 4_566 ? Y2 Y1 O7 133.6(10) 4_566 2_655 ? O9 Y1 O7 67.19(9) 4_566 2_655 ? O7 Y1 O7 77.55(10) 4_566 2_655 ? O4 Y1 O7 143.58(9) . 2_655 ? O8 Y1 O7 105.35(9) 2_645 2_655 ? O3 Y1 O7 95.79(9) 4_566 2_655 ? Y2 Y1 O6 159.7(10) 4_566 . ? O9 Y1 O6 115.68(9) 4_566 . ? O7 Y1 O6 120.80(9) 4_566 . ? O4 Y1 O6 83.31(9) . . ? O8 Y1 O6 77.58(9) 2_645 . ? O3 Y1 O6 74.45(9) 4_566 . ? O7 Y1 O6 61.46(9) 2_655 . ? Y2 Y1 O8 37.1(10) 4_566 4_566 ? O9 Y1 O8 64.93(8) 4_566 4_566 ? O7 Y1 O8 90.02(9) 4_566 4_566 ? O4 Y1 O8 83.24(9) . 4_566 ? O8 Y1 O8 71.99(10) 2_645 4_566 ? O3 Y1 O8 122.94(9) 4_566 4_566 ? O7 Y1 O8 131.90(8) 2_655 4_566 ? O6 Y1 O8 149.16(8) . 4_566 ? Y2 Y1 Si1 85.0(10) 4_566 4_566 ? O9 Y1 Si1 169.56(7) 4_566 4_566 ? O7 Y1 Si1 94.82(6) 4_566 4_566 ? O4 Y1 Si1 32.04(7) . 4_566 ? O8 Y1 Si1 101.46(6) 2_645 4_566 ? O3 Y1 Si1 32.01(7) 4_566 4_566 ? O7 Y1 Si1 120.89(6) 2_655 4_566 ? O6 Y1 Si1 74.76(7) . 4_566 ? O8 Y1 Si1 106.19(6) 4_566 4_566 ? Y2 Y1 Si2 160.3(10) 4_566 2_655 ? O9 Y1 Si2 92.62(7) 4_566 2_655 ? O7 Y1 Si2 98.99(8) 4_566 2_655 ? O4 Y1 Si2 113.10(7) . 2_655 ? O8 Y1 Si2 92.95(8) 2_645 2_655 ? O3 Y1 Si2 82.88(7) 4_566 2_655 ? O7 Y1 Si2 30.97(6) 2_655 2_655 ? O6 Y1 Si2 30.56(7) . 2_655 ? O8 Y1 Si2 154.13(6) 4_566 2_655 ? Si1 Y1 Si2 97.21(3) 4_566 2_655 ? Y2 Y1 Al1 114.0(10) 4_566 3_666 ? O9 Y1 Al1 31.06(7) 4_566 3_666 ? O7 Y1 Al1 86.82(7) 4_566 3_666 ? O4 Y1 Al1 155.66(7) . 3_666 ? O8 Y1 Al1 83.15(7) 2_645 3_666 ? O3 Y1 Al1 133.42(7) 4_566 3_666 ? O7 Y1 Al1 38.78(6) 2_655 3_666 ? O6 Y1 Al1 86.10(7) . 3_666 ? O8 Y1 Al1 95.07(6) 4_566 3_666 ? Si1 Y1 Al1 158.66(3) 4_566 3_666 ? Si2 Y1 Al1 61.58(3) 2_655 3_666 ? Y1 Y2 O7 104.4(12) 4_565 . ? Y1 Y2 O9 79.9(11) 4_565 . ? O7 Y2 O9 84.6(4) . . ? Y1 Y2 O8 133.6(12) 4_565 . ? O7 Y2 O8 109.6(8) . . ? O9 Y2 O8 73.0(4) . . ? Y1 Y2 O4 86.6(11) 4_565 4_565 ? O7 Y2 O4 129.6(5) . 4_565 ? O9 Y2 O4 145.6(6) . 4_565 ? O8 Y2 O4 95.0(5) . 4_565 ? Y1 Y2 O3 77.0(10) 4_565 . ? O7 Y2 O3 71.3(3) . . ? O9 Y2 O3 140.8(7) . . ? O8 Y2 O3 143.7(8) . . ? O4 Y2 O3 63.5(3) 4_565 . ? Y1 Y2 O8 61.4(10) 4_565 3_665 ? O7 Y2 O8 157.5(7) . 3_665 ? O9 Y2 O8 76.0(4) . 3_665 ? O8 Y2 O8 75.7(3) . 3_665 ? O4 Y2 O8 69.7(3) 4_565 3_665 ? O3 Y2 O8 117.9(6) . 3_665 ? Y1 Y2 O7 37.9(9) 4_565 3_655 ? O7 Y2 O7 71.6(4) . 3_655 ? O9 Y2 O7 58.7(4) . 3_655 ? O8 Y2 O7 131.6(4) . 3_655 ? O4 Y2 O7 122.1(7) 4_565 3_655 ? O3 Y2 O7 84.1(5) . 3_655 ? O8 Y2 O7 88.5(6) 3_665 3_655 ? Y1 Y2 Si1 83.8(10) 4_565 . ? O7 Y2 Si1 99.5(4) . . ? O9 Y2 Si1 163.7(9) . . ? O8 Y2 Si1 119.4(5) . . ? O4 Y2 Si1 31.77(15) 4_565 . ? O3 Y2 Si1 32.06(14) . . ? O8 Y2 Si1 96.2(4) 3_665 . ? O7 Y2 Si1 107.4(5) 3_655 . ? Y1 Y2 Al2 111.3(11) 4_565 . ? O7 Y2 Al2 88.6(4) . . ? O9 Y2 Al2 33.8(2) . . ? O8 Y2 Al2 41.3(2) . . ? O4 Y2 Al2 133.5(5) 4_565 . ? O3 Y2 Al2 159.8(5) . . ? O8 Y2 Al2 81.6(3) 3_665 . ? O7 Y2 Al2 91.8(3) 3_655 . ? Si1 Y2 Al2 160.6(6) . . ? Y1 Y2 Si2 159.5(12) 4_565 2_655 ? O7 Y2 Si2 95.7(7) . 2_655 ? O9 Y2 Si2 98.4(5) . 2_655 ? O8 Y2 Si2 30.6(3) . 2_655 ? O4 Y2 Si2 83.6(5) 4_565 2_655 ? O3 Y2 Si2 114.0(6) . 2_655 ? O8 Y2 Si2 98.2(4) 3_665 2_655 ? O7 Y2 Si2 154.0(4) 3_655 2_655 ? Si1 Y2 Si2 96.9(4) . 2_655 ? Al2 Y2 Si2 64.7(3) . 2_655 ? Y1 Y2 Si2 123.8(11) 4_565 . ? O7 Y2 Si2 26.6(2) . . ? O9 Y2 Si2 73.0(3) . . ? O8 Y2 Si2 83.2(5) . . ? O4 Y2 Si2 138.9(7) 4_565 . ? O3 Y2 Si2 94.5(4) . . ? O8 Y2 Si2 146.4(4) 3_665 . ? O7 Y2 Si2 86.3(3) 3_655 . ? Si1 Y2 Si2 117.0(4) . . ? Al2 Y2 Si2 65.5(3) . . ? Si2 Y2 Si2 74.2(4) 2_655 . ? OH Ca O6 150.09(10) 2 . ? OH Ca O1 81.94(9) 2 . ? O6 Ca O1 118.96(9) . . ? OH Ca O2 81.39(9) 2 . ? O6 Ca O2 123.05(9) . . ? O1 Ca O2 74.36(10) . . ? OH Ca O5 144.27(9) 2 2_655 ? O6 Ca O5 65.64(10) . 2_655 ? O1 Ca O5 71.99(9) . 2_655 ? O2 Ca O5 68.50(9) . 2_655 ? OH Ca O1 65.57(9) 2 2_545 ? O6 Ca O1 93.40(10) . 2_545 ? O1 Ca O1 146.98(5) . 2_545 ? O2 Ca O1 94.24(9) . 2_545 ? O5 Ca O1 133.20(9) 2_655 2_545 ? OH Ca O2 66.37(9) 2 2_545 ? O6 Ca O2 87.55(9) . 2_545 ? O1 Ca O2 101.09(9) . 2_545 ? O2 Ca O2 147.74(4) . 2_545 ? O5 Ca O2 141.57(8) 2_655 2_545 ? O1 Ca O2 72.02(9) 2_545 2_545 ? OH Ca Si2 176.38(7) 2 2_655 ? O6 Ca Si2 32.37(7) . 2_655 ? O1 Ca Si2 98.18(6) . 2_655 ? O2 Ca Si2 95.14(6) . 2_655 ? O5 Ca Si2 33.46(7) 2_655 2_655 ? O1 Ca Si2 113.87(6) 2_545 2_655 ? O2 Ca Si2 117.07(6) 2_545 2_655 ? OH Ca O3 107.54(8) 2 4_566 ? O6 Ca O3 65.20(9) . 4_566 ? O1 Ca O3 70.67(8) . 4_566 ? O2 Ca O3 142.00(8) . 4_566 ? O5 Ca O3 86.73(8) 2_655 4_566 ? O1 Ca O3 123.35(8) 2_545 4_566 ? O2 Ca O3 56.20(8) 2_545 4_566 ? Si2 Ca O3 75.84(5) 2_655 4_566 ? OH Ca Al1 33.58(7) 2 3_566 ? O6 Ca Al1 122.99(8) . 3_566 ? O1 Ca Al1 81.83(7) . 3_566 ? O2 Ca Al1 113.40(7) . 3_566 ? O5 Ca Al1 152.30(7) 2_655 3_566 ? O1 Ca Al1 74.41(7) 2_545 3_566 ? O2 Ca Al1 35.48(6) 2_545 3_566 ? Si2 Ca Al1 150.04(4) 2_655 3_566 ? O3 Ca Al1 75.97(6) 4_566 3_566 ? OH Ca Si1 89.39(7) 2 4_566 ? O6 Ca Si1 70.91(7) . 4_566 ? O1 Ca Si1 89.60(8) . 4_566 ? O2 Ca Si1 162.41(7) . 4_566 ? O5 Ca Si1 113.85(7) 2_655 4_566 ? O1 Ca Si1 95.53(7) 2_545 4_566 ? O2 Ca Si1 27.88(6) 2_545 4_566 ? Si2 Ca Si1 94.23(3) 2_655 4_566 ? O3 Ca Si1 29.00(5) 4_566 4_566 ? Al1 Ca Si1 55.84(3) 3_566 4_566 ? OH Ca Al2 32.28(7) 2 1_455 ? O6 Ca Al2 127.84(8) . 1_455 ? O1 Ca Al2 112.10(7) . 1_455 ? O2 Ca Al2 79.56(7) . 1_455 ? O5 Ca Al2 145.58(7) 2_655 1_455 ? O1 Ca Al2 34.89(6) 2_545 1_455 ? O2 Ca Al2 72.64(7) 2_545 1_455 ? Si2 Ca Al2 146.17(4) 2_655 1_455 ? O3 Ca Al2 127.46(5) 4_566 1_455 ? Al1 Ca Al2 54.01(4) 3_566 1_455 ? Si1 Ca Al2 100.49(4) 4_566 1_455 ? O3 Si1 O2 109.75(14) . 3_565 ? O3 Si1 O1 111.74(14) . 2_545 ? O2 Si1 O1 110.85(14) 3_565 2_545 ? O3 Si1 O4 100.70(14) . 4_565 ? O2 Si1 O4 112.01(14) 3_565 4_565 ? O1 Si1 O4 111.42(14) 2_545 4_565 ? O3 Si1 Y1 51.57(9) . 4_565 ? O2 Si1 Y1 119.80(10) 3_565 4_565 ? O1 Si1 Y1 129.36(10) 2_545 4_565 ? O4 Si1 Y1 49.38(9) 4_565 4_565 ? O3 Si1 Y2 53.6(2) . . ? O2 Si1 Y2 130.8(4) 3_565 . ? O1 Si1 Y2 118.3(4) 2_545 . ? O4 Si1 Y2 47.7(2) 4_565 . ? Y1 Si1 Y2 11.2(4) 4_565 . ? O3 Si1 Ca 65.64(10) . 4_565 ? O2 Si1 Ca 45.85(10) 3_565 4_565 ? O1 Si1 Ca 139.80(10) 2_545 4_565 ? O4 Si1 Ca 108.31(10) 4_565 4_565 ? Y1 Si1 Ca 82.43(3) 4_565 4_565 ? Y2 Si1 Ca 93.0(4) . 4_565 ? O3 Si1 Ca 110.05(10) . . ? O2 Si1 Ca 138.84(10) 3_565 . ? O1 Si1 Ca 42.75(10) 2_545 . ? O4 Si1 Ca 70.05(10) 4_565 . ? Y1 Si1 Ca 93.32(3) 4_565 . ? Y2 Si1 Ca 82.6(4) . . ? Ca Si1 Ca 175.27(4) 4_565 . ? O3 Si1 Ca 75.51(10) . 2_545 ? O2 Si1 Ca 112.56(10) 3_565 2_545 ? O1 Si1 Ca 38.82(10) 2_545 2_545 ? O4 Si1 Ca 133.66(10) 4_565 2_545 ? Y1 Si1 Ca 114.05(3) 4_565 2_545 ? Y2 Si1 Ca 106.8(3) . 2_545 ? Ca Si1 Ca 111.37(5) 4_565 2_545 ? Ca Si1 Ca 68.43(4) . 2_545 ? O3 Si1 Ca 131.06(10) . 3_565 ? O2 Si1 Ca 36.13(9) 3_565 3_565 ? O1 Si1 Ca 113.90(10) 2_545 3_565 ? O4 Si1 Ca 78.39(10) 4_565 3_565 ? Y1 Si1 Ca 106.90(4) 4_565 3_565 ? Y2 Si1 Ca 114.5(3) . 3_565 ? Ca Si1 Ca 68.40(4) 4_565 3_565 ? Ca Si1 Ca 115.07(5) . 3_565 ? Ca Si1 Ca 138.72(4) 2_545 3_565 ? O6 Si2 O8 112.60(15) 2_645 2_645 ? O6 Si2 O7 102.55(15) 2_645 . ? O8 Si2 O7 110.50(14) 2_645 . ? O6 Si2 O5 105.82(14) 2_645 . ? O8 Si2 O5 112.03(14) 2_645 . ? O7 Si2 O5 112.92(13) . . ? O6 Si2 Ca 51.12(10) 2_645 2_645 ? O8 Si2 Ca 123.54(10) 2_645 2_645 ? O7 Si2 Ca 125.33(10) . 2_645 ? O5 Si2 Ca 55.09(9) . 2_645 ? O6 Si2 Y2 70.0(2) 2_645 2_645 ? O8 Si2 Y2 43.6(2) 2_645 2_645 ? O7 Si2 Y2 130.0(2) . 2_645 ? O5 Si2 Y2 116.7(2) . 2_645 ? Ca Si2 Y2 89.32(19) 2_645 2_645 ? O6 Si2 Y1 51.96(11) 2_645 2_645 ? O8 Si2 Y1 129.24(10) 2_645 2_645 ? O7 Si2 Y1 50.74(10) . 2_645 ? O5 Si2 Y1 118.70(10) . 2_645 ? Ca Si2 Y1 86.11(3) 2_645 2_645 ? Y2 Si2 Y1 106.8(2) 2_645 2_645 ? O6 Si2 Y2 122.2(3) 2_645 . ? O8 Si2 Y2 118.4(3) 2_645 . ? O7 Si2 Y2 35.2(3) . . ? O5 Si2 Y2 78.9(2) . . ? Ca Si2 Y2 112.2(2) 2_645 . ? Y2 Si2 Y2 158.46(11) 2_645 . ? Y1 Si2 Y2 74.8(3) 2_645 . ? O6 Si2 Y1 139.77(11) 2_645 . ? O8 Si2 Y1 37.86(10) 2_645 . ? O7 Si2 Y1 113.15(10) . . ? O5 Si2 Y1 77.36(10) . . ? Ca Si2 Y1 114.15(3) 2_645 . ? Y2 Si2 Y1 73.0(2) 2_645 . ? Y1 Si2 Y1 159.64(3) 2_645 . ? Y2 Si2 Y1 97.9(3) . . ? O9 Al1 OH 170.70(12) 2_655 4_566 ? O9 Al1 O3 93.76(13) 2_655 4_566 ? OH Al1 O3 91.15(12) 4_566 4_566 ? O9 Al1 O2 98.97(12) 2_655 4_576 ? OH Al1 O2 88.52(12) 4_566 4_576 ? O3 Al1 O2 94.33(12) 4_566 4_576 ? O9 Al1 O7 86.27(12) 2_655 4_566 ? OH Al1 O7 86.07(11) 4_566 4_566 ? O3 Al1 O7 87.35(12) 4_566 4_566 ? O2 Al1 O7 174.36(12) 4_576 4_566 ? O9 Al1 O5 94.19(12) 2_655 3_666 ? OH Al1 O5 80.49(12) 4_566 3_666 ? O3 Al1 O5 171.27(12) 4_566 3_666 ? O2 Al1 O5 87.99(11) 4_576 3_666 ? O7 Al1 O5 89.56(11) 4_566 3_666 ? O9 Al1 Y1 39.67(8) 2_655 3_666 ? OH Al1 Y1 131.20(9) 4_566 3_666 ? O3 Al1 Y1 105.39(9) 4_566 3_666 ? O2 Al1 Y1 133.85(9) 4_576 3_666 ? O7 Al1 Y1 50.36(8) 4_566 3_666 ? O5 Al1 Y1 78.69(8) 3_666 3_666 ? O9 Al1 Y2 92.2(3) 2_655 4_566 ? OH Al1 Y2 85.2(4) 4_566 4_566 ? O3 Al1 Y2 48.7(2) 4_566 4_566 ? O2 Al1 Y2 142.1(2) 4_576 4_566 ? O7 Al1 Y2 38.8(2) 4_566 4_566 ? O5 Al1 Y2 127.3(3) 3_666 4_566 ? Y1 Al1 Y2 73.7(2) 3_666 4_566 ? O9 Al1 Ca 145.75(9) 2_655 3_566 ? OH Al1 Ca 43.22(8) 4_566 3_566 ? O3 Al1 Ca 78.60(9) 4_566 3_566 ? O2 Al1 Ca 49.31(9) 4_576 3_566 ? O7 Al1 Ca 126.07(9) 4_566 3_566 ? O5 Al1 Ca 96.72(8) 3_666 3_566 ? Y1 Al1 Ca 173.83(4) 3_666 3_566 ? Y2 Al1 Ca 106.4(2) 4_566 3_566 ? O9 Al1 Y1 83.31(9) 2_655 . ? OH Al1 Y1 94.70(9) 4_566 . ? O3 Al1 Y1 44.73(8) 4_566 . ? O2 Al1 Y1 138.90(9) 4_576 . ? O7 Al1 Y1 43.44(8) 4_566 . ? O5 Al1 Y1 132.98(8) 3_666 . ? Y1 Al1 Y1 69.77(4) 3_666 . ? Y2 Al1 Y1 10.2(3) 4_566 . ? Ca Al1 Y1 111.42(4) 3_566 . ? O9 Al1 Ca 95.82(10) 2_655 4_576 ? OH Al1 Ca 85.86(9) 4_566 4_576 ? O3 Al1 Ca 137.33(9) 4_566 4_576 ? O2 Al1 Ca 43.10(8) 4_576 4_576 ? O7 Al1 Ca 134.66(8) 4_566 4_576 ? O5 Al1 Ca 45.10(8) 3_666 4_576 ? Y1 Al1 Ca 108.36(4) 3_666 4_576 ? Y2 Al1 Ca 169.4(4) 4_566 4_576 ? Ca Al1 Ca 70.34(4) 3_566 4_576 ? Y1 Al1 Ca 177.90(4) . 4_576 ? O9 Al1 Y2 31.4(3) 2_655 2_655 ? OH Al1 Y2 139.7(3) 4_566 2_655 ? O3 Al1 Y2 100.5(2) 4_566 2_655 ? O2 Al1 Y2 128.3(2) 4_576 2_655 ? O7 Al1 Y2 56.4(3) 4_566 2_655 ? O5 Al1 Y2 84.5(2) 3_666 2_655 ? Y1 Al1 Y2 8.9(3) 3_666 2_655 ? Y2 Al1 Y2 74.7(3) 4_566 2_655 ? Ca Al1 Y2 177.1(3) 3_566 2_655 ? Y1 Al1 Y2 69.24(17) . 2_655 ? Ca Al1 Y2 109.07(17) 4_576 2_655 ? O9 Al2 OH 171.91(12) . 2_655 ? O9 Al2 O4 95.75(13) . 2_655 ? OH Al2 O4 91.00(12) 2_655 2_655 ? O9 Al2 O1 97.69(12) . 2_645 ? OH Al2 O1 86.40(11) 2_655 2_645 ? O4 Al2 O1 92.93(12) 2_655 2_645 ? O9 Al2 O8 87.30(12) . . ? OH Al2 O8 88.19(11) 2_655 . ? O4 Al2 O8 90.40(11) 2_655 . ? O1 Al2 O8 173.69(11) 2_645 . ? O9 Al2 O5 93.88(12) . . ? OH Al2 O5 79.05(11) 2_655 . ? O4 Al2 O5 169.24(12) 2_655 . ? O1 Al2 O5 90.53(11) 2_645 . ? O8 Al2 O5 85.26(11) . . ? O9 Al2 Y2 44.1(3) . . ? OH Al2 Y2 129.4(4) 2_655 . ? O4 Al2 Y2 106.4(3) 2_655 . ? O1 Al2 Y2 137.6(3) 2_645 . ? O8 Al2 Y2 45.8(3) . . ? O5 Al2 Y2 77.5(3) . . ? O9 Al2 Y1 95.18(10) . 2_655 ? OH Al2 Y1 86.45(9) 2_655 2_655 ? O4 Al2 Y1 44.80(8) 2_655 2_655 ? O1 Al2 Y1 136.89(9) 2_645 2_655 ? O8 Al2 Y1 45.76(8) . 2_655 ? O5 Al2 Y1 129.42(8) . 2_655 ? Y2 Al2 Y1 75.28(19) . 2_655 ? O9 Al2 Y1 35.50(8) . 4_565 ? OH Al2 Y1 138.43(9) 2_655 4_565 ? O4 Al2 Y1 101.27(9) 2_655 4_565 ? O1 Al2 Y1 131.64(9) 2_645 4_565 ? O8 Al2 Y1 52.61(8) . 4_565 ? O5 Al2 Y1 83.89(8) . 4_565 ? Y2 Al2 Y1 9.5(4) . 4_565 ? Y1 Al2 Y1 75.70(4) 2_655 4_565 ? O9 Al2 Ca 144.31(9) . 1_655 ? OH Al2 Ca 41.35(8) 2_655 1_655 ? O4 Al2 Ca 81.33(9) 2_655 1_655 ? O1 Al2 Ca 47.39(8) 2_645 1_655 ? O8 Al2 Ca 128.10(9) . 1_655 ? O5 Al2 Ca 93.61(8) . 1_655 ? Y2 Al2 Ca 169.1(4) . 1_655 ? Y1 Al2 Ca 106.60(4) 2_655 1_655 ? Y1 Al2 Ca 177.37(4) 4_565 1_655 ? O9 Al2 Y2 86.3(3) . 3_665 ? OH Al2 Y2 95.9(3) 2_655 3_665 ? O4 Al2 Y2 41.1(2) 2_655 3_665 ? O1 Al2 Y2 133.9(2) 2_645 3_665 ? O8 Al2 Y2 50.0(2) . 3_665 ? O5 Al2 Y2 135.2(2) . 3_665 ? Y2 Al2 Y2 71.9(3) . 3_665 ? Y1 Al2 Y2 10.1(3) 2_655 3_665 ? Y1 Al2 Y2 70.7(2) 4_565 3_665 ? Ca Al2 Y2 111.8(2) 1_655 3_665 ? O9 Al2 Ca 90.01(10) . 2_645 ? OH Al2 Ca 87.99(9) 2_655 2_645 ? O4 Al2 Ca 137.75(9) 2_655 2_645 ? O1 Al2 Ca 44.84(8) 2_645 2_645 ? O8 Al2 Ca 131.75(8) . 2_645 ? O5 Al2 Ca 46.87(8) . 2_645 ? Y2 Al2 Ca 106.7(2) . 2_645 ? Y1 Al2 Ca 173.97(4) 2_655 2_645 ? Y1 Al2 Ca 107.18(4) 4_565 2_645 ? Ca Al2 Ca 70.41(4) 1_655 2_645 ? Y2 Al2 Ca 175.9(3) 3_665 2_645 ? Si1 O1 Al2 123.96(15) 2 2_655 ? Si1 O1 Ca 116.21(14) 2 . ? Al2 O1 Ca 100.87(11) 2_655 . ? Si1 O1 Ca 110.85(13) 2 2 ? Al2 O1 Ca 97.72(11) 2_655 2 ? Ca O1 Ca 104.24(10) . 2 ? Si1 O2 Al1 122.16(15) 3_565 4_575 ? Si1 O2 Ca 120.60(14) 3_565 . ? Al1 O2 Ca 104.38(11) 4_575 . ? Si1 O2 Ca 106.27(13) 3_565 2 ? Al1 O2 Ca 95.21(11) 4_575 2 ? Ca O2 Ca 103.72(10) . 2 ? Si1 O3 Al1 145.13(16) . 4_565 ? Si1 O3 Y1 96.42(12) . 4_565 ? Al1 O3 Y1 102.05(11) 4_565 4_565 ? Si1 O3 Y2 94.3(3) . . ? Al1 O3 Y2 96.6(3) 4_565 . ? Y1 O3 Y2 13.9(5) 4_565 . ? Si1 O3 Ca 85.36(10) . 4_565 ? Al1 O3 Ca 119.34(12) 4_565 4_565 ? Y1 O3 Ca 100.49(9) 4_565 4_565 ? Y2 O3 Ca 114.1(5) . 4_565 ? Si1 O4 Al2 142.15(16) 4_566 2_645 ? Si1 O4 Y2 100.5(3) 4_566 4_566 ? Al2 O4 Y2 106.0(3) 2_645 4_566 ? Si1 O4 Y1 98.58(13) 4_566 . ? Al2 O4 Y1 100.28(11) 2_645 . ? Y2 O4 Y1 14.7(5) 4_566 . ? Si2 O5 Al1 135.33(15) . 3_666 ? Si2 O5 Al2 129.90(14) . . ? Al1 O5 Al2 92.67(12) 3_666 . ? Si2 O5 Ca 91.45(12) . 2_645 ? Al1 O5 Ca 98.77(10) 3_666 2_645 ? Al2 O5 Ca 94.59(10) . 2_645 ? Si2 O6 Ca 96.50(13) 2_655 . ? Si2 O6 Y1 97.48(13) 2_655 . ? Ca O6 Y1 119.86(11) . . ? Si2 O7 Al1 126.06(15) . 4_565 ? Si2 O7 Y2 118.2(5) . . ? Al1 O7 Y2 104.5(3) 4_565 . ? Si2 O7 Y1 128.66(14) . 4_565 ? Al1 O7 Y1 100.16(11) 4_565 4_565 ? Y2 O7 Y1 14.3(5) . 4_565 ? Si2 O7 Y1 98.29(12) . 2_645 ? Al1 O7 Y1 90.86(10) 4_565 2_645 ? Y2 O7 Y1 115.6(5) . 2_645 ? Y1 O7 Y1 102.45(10) 4_565 2_645 ? Si2 O7 Y2 106.2(3) . 3_655 ? Al1 O7 Y2 88.4(2) 4_565 3_655 ? Y2 O7 Y2 108.4(4) . 3_655 ? Y1 O7 Y2 94.9(3) 4_565 3_655 ? Y1 O7 Y2 8.5(3) 2_645 3_655 ? Si2 O8 Al2 127.59(15) 2_655 . ? Si2 O8 Y2 105.7(4) 2_655 . ? Al2 O8 Y2 92.9(3) . . ? Si2 O8 Y1 116.88(14) 2_655 2_655 ? Al2 O8 Y1 95.85(10) . 2_655 ? Y2 O8 Y1 116.4(4) . 2_655 ? Si2 O8 Y2 127.2(4) 2_655 3_665 ? Al2 O8 Y2 92.7(3) . 3_665 ? Y2 O8 Y2 104.3(3) . 3_665 ? Y1 O8 Y2 12.8(4) 2_655 3_665 ? Si2 O8 Y1 114.32(13) 2_655 4_565 ? Al2 O8 Y1 89.85(10) . 4_565 ? Y2 O8 Y1 9.3(4) . 4_565 ? Y1 O8 Y1 108.01(10) 2_655 4_565 ? Y2 O8 Y1 95.7(4) 3_665 4_565 ? Al2 O9 Al1 133.85(15) . 2_645 ? Al2 O9 Y1 116.56(13) . 4_565 ? Al1 O9 Y1 109.28(12) 2_645 4_565 ? Al2 O9 Y2 102.1(5) . . ? Al1 O9 Y2 124.0(5) 2_645 . ? Y1 O9 Y2 15.6(5) 4_565 . ? Al1 OH Al2 107.75(13) 4_565 2_645 ? Al1 OH Ca 103.20(11) 4_565 2_545 ? Al2 OH Ca 106.36(11) 2_645 2_545 ? Al1 OH H1 111(3) 4_565 . ? Al2 OH H1 114(3) 2_645 . ? Ca OH H1 113(3) 2_545 . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.10 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.334 _refine_diff_density_min -0.809 _refine_diff_density_rms 0.170