data_Uto _publ_contact_author_name _publ_contact_author_email _publ_contact_author_email _audit_creation_method _chemical_name_mineral _chemical_name_structure-type _chemical_formula_moiety _chemical_formula_sum _chemical_formula_weight loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'B' 'B' 0.0013 0.0007 •Dr. Ferdinando Bosi' ferdinando.bosi@nrm.se ferdinando.bosi@uniroma1.it SHELXL-97 'dravite' 'tourmaline' ? 'H3 Al6 B3 Fe Mg2 Na O31 Si6' 989.30 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Oi' 'Oi' 0.0080 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' '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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 '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 trigonal _symmetry_space_group_name_H-M "R 3 m" loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _cell_volume _cell_formula_units_Z _cell_measurement_temperature _cell_measurement_reflns_used _cell_measurement_theta_min _cell_measurement_theta_max _exptl_crystal_description _exptl_crystal_colour _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min _exptl_crystal_density_meas _exptl_crystal_density_diffrn _exptl_crystal_density_method _exptl_crystal_F_000 _exptl_absorpt_coefficient_mu _exptl_absorpt_correction_type _exptl_absorpt_correction_T_min _exptl_absorpt_correction_T_max _exptl_absorpt_process_details _exptl_special_details ; ? ; _diffrn_ambient_temperature _diffrn_radiation_wavelength _diffrn_radiation_type _diffrn_radiation_source _diffrn_radiation_monochromator _diffrn_measurement_device_type _diffrn_measurement_method _diffrn_detector_area_resol_mean _diffrn_standards_number _diffrn_standards_interval_count _diffrn_standards_decay_% _diffrn_reflns_number _diffrn_reflns_av_R_equivalents _diffrn_reflns_av_sigmaI/netI _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 15.9875(8) 15.9875(8) 7.2372(5) 90.00 90.00 120.00 1602.00(16) 3 293(2) 52 40 47 prism black 0.13 0.12 0.11 ? 3.076 'not measured' 1559 1.869 psi-scan 0.235 0.591 'North, Phillips and Mathews, 1968' 293(2) 0.71073 MoK\a 'fine-focus sealed tube' graphite 'Siemens P4' 'omega-scan' ? 3 47 1 1711 0.0000 0.0294 0 22 0 22 -11 _diffrn_reflns_limit_l_max _diffrn_reflns_theta_min _diffrn_reflns_theta_max _reflns_number_total _reflns_number_gt _reflns_threshold_expression _computing_data_collection _computing_cell_refinement _computing_data_reduction _computing_structure_solution _computing_structure_refinement _computing_molecular_graphics _computing_publication_material _refine_special_details ; 11 3.18 34.98 1711 1647 'I>2\s(I)' 'SHELXTL/PC (Siemens, 1990)' 'SHELXTL/PC (Siemens, 1990)' 'SHELXTL/PC (Siemens, 1990)' 'SHELXS-97 (Sheldrick, 1990)' 'SHELXL-97 (Sheldrick, 1997)' ? ? 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^)+(0.0250P)^2] 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 'H-atom parameters refined' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0039(22) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(2) _refine_ls_number_reflns 1711 _refine_ls_number_parameters 97 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0251 _refine_ls_R_factor_gt 0.0226 _refine_ls_wR_factor_ref 0.0501 _refine_ls_wR_factor_gt 0.0490 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _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 NaX Na 0.0000 0.0000 0.2280(2) 0.0121(4) Uani 1.189(9) 6 d SP . . MgY Mg 0.12314(4) 0.061569(18) 0.63654(8) 0.00722(14) Uani 0.585(5) 2 d SP . . FeY Fe 0.12314(4) 0.061569(18) 0.63654(8) 0.00722(14) Uani 0.415(5) 2 d SP . . AlZ Al 0.29818(3) 0.26182(3) 0.61179(8) 0.00536(11) Uani 1.043(3) 1 d P . . B B 0.11004(8) 0.22007(17) 0.4539(3) 0.0067(3) Uani 1 2 d S . . Si Si 0.19155(3) 0.18979(3) 0.0000 0.00500(9) Uani 1 1 d . . . O1 Oi 0.0000 0.0000 0.7740(4) 0.0118(5) Uani 1 6 d S . . O2 Oi 0.06076(6) 0.12153(12) 0.4811(2) 0.0100(3) Uani 1 2 d S . . O3 Oi 0.26447(13) 0.13223(7) 0.5120(2) 0.0115(3) Uani 1 2 d S . . H3 H 0.2510(30) 0.1255(16) 0.3888(57) 0.044(13) Uiso 1 2 d S . . O4 Oi 0.09254(6) 0.18508(12) 0.0709(2) 0.0098(3) Uani 1 2 d S . . O5 Oi 0.18277(12) 0.09138(6) 0.0906(2) 0.0099(3) Uani 1 2 d S . . O6 Oi 0.19543(8) 0.18604(8) 0.77857(16) 0.00842(19) Uani 1 1 d . . . O7 Oi 0.28443(8) 0.28420(8) 0.07916(16) 0.00872(19) Uani 1 1 d . . . O8 Oi 0.20917(8) 0.26991(8) 0.44095(18) 0.0102(2) Uani 1 1 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 NaX 0.0110(5) 0.0110(5) 0.0143(7) 0.000 0.000 0.0055(2) MgY 0.0071(2) 0.00498(17) 0.0103(2) -0.00176(7) -0.00352(15) 0.00355(11) FeY 0.0071(2) 0.00498(17) 0.0103(2) -0.00176(7) -0.00352(15) 0.00355(11) AlZ 0.00507(19) 0.00545(19) 0.00550(17) 0.00052(14) -0.00008(13) 0.00258(15) B 0.0064(6) 0.0054(8) 0.0081(8) -0.0004(7) -0.0002(3) 0.0027(4) Si 0.00449(17) 0.00454(16) 0.00598(16) -0.00047(12) -0.00016(13) 0.00227(13) O1 0.0125(8) 0.0125(8) 0.0103(12) 0.000 0.000 0.0063(4) O2 0.0096(5) 0.0057(6) 0.0133(7) 0.0010(5) 0.0005(3) 0.0029(3) O3 0.0183(8) 0.0120(5) 0.0063(6) 0.0005(3) 0.0010(6) 0.0091(4) O4 0.0067(4) 0.0146(7) 0.0108(6) -0.0024(5) -0.0012(3) 0.0073(4) O5 0.0143(7) 0.0073(4) 0.0105(6) 0.0008(3) 0.0016(6) 0.0072(4) O6 0.0098(5) 0.0091(4) 0.0068(4) -0.0008(3) -0.0002(3) 0.0052(4) O7 0.0077(4) 0.0065(4) 0.0097(4) -0.0014(4) -0.0022(4) 0.0019(3) O8 0.0058(4) 0.0095(5) 0.0156(5) 0.0023(4) 0.0009(4) 0.0040(4) _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 NaX O2 2.4871(19) . ? NaX O2 2.4871(19) 3 ? NaX O2 2.4871(19) 2 ? NaX O5 2.7189(18) 3 ? NaX O5 2.7189(18) 2 ? NaX O5 2.7189(18) . ? NaX O4 2.8034(18) 3 ? NaX O4 2.8035(19) . ? NaX O4 2.8035(18) 2 ? NaX MgY 3.4129(14) . ? NaX FeY 3.4129(14) . ? NaX MgY 3.4129(14) 2 ? MgY O1 1.9741(16) . ? MgY O6 2.0130(12) 6 ? MgY O6 2.0130(12) . ? MgY O2 2.0334(11) . ? MgY O2 2.0335(11) 3 ? MgY O3 2.1545(18) . ? MgY FeY 2.9530(9) 3 ? MgY MgY 2.9530(9) 3 ? MgY MgY 2.9530(9) 2 ? MgY FeY 2.9530(9) 2 ? MgY AlZ 3.0254(6) 6 ? MgY AlZ 3.0255(6) . ? FeY O1 1.9741(16) . ? FeY O6 2.0130(12) 6 ? FeY O6 2.0130(12) . ? FeY O2 2.0334(11) . ? FeY O2 2.0335(11) 3 ? FeY O3 2.1545(18) . ? FeY FeY 2.9530(9) 3 ? FeY MgY 2.9530(9) 3 ? FeY MgY 2.9530(9) 2 ? FeY FeY 2.9530(9) 2 ? AlZ O8 1.9039(12) 8 ? AlZ O6 1.9061(12) . ? AlZ O7 1.9148(12) 8 ? AlZ O8 1.9377(12) . ? AlZ O7 1.9708(12) 15 ? AlZ O3 1.9969(8) . ? AlZ AlZ 2.9600(5) 15_554 ? AlZ AlZ 2.9600(5) 8 ? B O8 1.3757(16) . ? B O8 1.3757(16) 5 ? B O2 1.379(3) . ? Si O7 1.6031(11) . ? Si O6 1.6060(12) 1_554 ? Si O4 1.6296(6) . ? Si O5 1.6445(8) . ? Si MgY 3.1742(6) 1_554 ? O1 FeY 1.9741(15) 3 ? O1 MgY 1.9741(15) 3 ? O1 FeY 1.9741(15) 2 ? O1 MgY 1.9741(15) 2 ? O2 FeY 2.0335(11) 2 ? O2 MgY 2.0335(11) 2 ? O3 AlZ 1.9969(8) 6 ? O3 H3 0.91(4) . ? O4 Si 1.6296(6) 5 ? O5 Si 1.6444(8) 6 ? O6 Si 1.6060(12) 1_556 ? O7 AlZ 1.9148(12) 15_554 ? O7 AlZ 1.9709(12) 8_554 ? O8 AlZ 1.9039(12) 15_554 ? 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 O2 NaX O2 71.73(7) . 3 ? O2 NaX O2 71.73(7) . 2 ? O2 NaX O2 71.73(7) 3 2 ? O2 NaX O5 154.03(7) . 3 ? O2 NaX O5 87.39(4) 3 3 ? O2 NaX O5 87.39(4) 2 3 ? O2 NaX O5 87.39(4) . 2 ? O2 NaX O5 154.03(7) 3 2 ? O2 NaX O5 87.39(4) 2 2 ? O5 NaX O5 107.42(5) 3 2 ? O2 NaX O5 87.39(4) . . ? O2 NaX O5 87.39(4) 3 . ? O2 NaX O5 154.03(7) 2 . ? O5 NaX O5 107.42(5) 3 . ? O5 NaX O5 107.42(5) 2 . ? O2 NaX O4 127.44(3) . 3 ? O2 NaX O4 71.36(5) 3 3 ? O2 NaX O4 127.44(3) 2 3 ? O5 NaX O4 54.991(16) 3 3 ? O5 NaX O4 134.62(7) 2 3 ? O5 NaX O4 54.991(16) . 3 ? O2 NaX O4 71.36(5) . . ? O2 NaX O4 127.44(3) 3 . ? O2 NaX O4 127.44(3) 2 . ? O5 NaX O4 134.62(7) 3 . ? O5 NaX O4 54.991(16) 2 . ? O5 NaX O4 54.991(16) . . ? O4 NaX O4 104.67(5) 3 . ? O2 NaX O4 127.44(3) . 2 ? O2 NaX O4 127.44(3) 3 2 ? O2 NaX O4 71.35(5) 2 2 ? O5 NaX O4 54.992(16) 3 2 ? O5 NaX O4 54.990(16) 2 2 ? O5 NaX O4 134.62(7) . 2 ? O4 NaX O4 104.67(5) 3 2 ? O4 NaX O4 104.67(5) . 2 ? O2 NaX MgY 36.20(3) . . ? O2 NaX MgY 36.20(3) 3 . ? O2 NaX MgY 72.55(5) 2 . ? O5 NaX MgY 123.32(4) 3 . ? O5 NaX MgY 123.32(4) 2 . ? O5 NaX MgY 81.48(4) . . ? O4 NaX MgY 97.07(4) 3 . ? O4 NaX MgY 97.07(4) . . ? O4 NaX MgY 143.90(5) 2 . ? O2 NaX FeY 36.20(3) . . ? O2 NaX FeY 36.20(3) 3 . ? O2 NaX FeY 72.55(5) 2 . ? O5 NaX FeY 123.32(4) 3 . ? O5 NaX FeY 123.32(4) 2 . ? O5 NaX FeY 81.48(4) . . ? O4 NaX FeY 97.07(4) 3 . ? O4 NaX FeY 97.07(4) . . ? O4 NaX FeY 143.90(5) 2 . ? MgY NaX FeY 0.000(10) . . ? O2 NaX MgY 36.20(3) . 2 ? O2 NaX MgY 72.54(5) 3 2 ? O2 NaX MgY 36.20(3) 2 2 ? O5 NaX MgY 123.32(4) 3 2 ? O5 NaX MgY 81.48(4) 2 2 ? O5 NaX MgY 123.32(4) . 2 ? O4 NaX MgY 143.90(5) 3 2 ? O4 NaX MgY 97.07(4) . 2 ? O4 NaX MgY 97.07(4) 2 2 ? MgY NaX MgY 51.27(2) . 2 ? FeY NaX MgY 51.27(2) . 2 ? O1 MgY O6 99.90(6) . 6 ? O1 MgY O6 99.90(6) . . ? O6 MgY O6 89.09(7) 6 . ? O1 MgY O2 84.96(6) . . ? O6 MgY O2 175.10(6) 6 . ? O6 MgY O2 89.48(6) . . ? O1 MgY O2 84.96(6) . 3 ? O6 MgY O2 89.48(6) 6 3 ? O6 MgY O2 175.10(6) . 3 ? O2 MgY O2 91.55(10) . 3 ? O1 MgY O3 174.47(9) . . ? O6 MgY O3 76.24(5) 6 . ? O6 MgY O3 76.24(5) . . ? O2 MgY O3 98.87(5) . . ? O2 MgY O3 98.87(5) 3 . ? O1 MgY FeY 41.59(5) . 3 ? O6 MgY FeY 94.58(3) 6 3 ? O6 MgY FeY 141.38(3) . 3 ? O2 MgY FeY 89.46(4) . 3 ? O2 MgY FeY 43.44(4) 3 3 ? O3 MgY FeY 141.86(3) . 3 ? O1 MgY MgY 41.59(5) . 3 ? O6 MgY MgY 94.58(3) 6 3 ? O6 MgY MgY 141.38(3) . 3 ? O2 MgY MgY 89.46(4) . 3 ? O2 MgY MgY 43.44(4) 3 3 ? O3 MgY MgY 141.86(3) . 3 ? FeY MgY MgY 0.00(4) 3 3 ? O1 MgY MgY 41.59(5) . 2 ? O6 MgY MgY 141.38(3) 6 2 ? O6 MgY MgY 94.58(3) . 2 ? O2 MgY MgY 43.44(4) . 2 ? O2 MgY MgY 89.46(4) 3 2 ? O3 MgY MgY 141.86(3) . 2 ? FeY MgY MgY 60.0 3 2 ? MgY MgY MgY 60.0 3 2 ? O1 MgY FeY 41.59(5) . 2 ? O6 MgY FeY 141.38(3) 6 2 ? O6 MgY FeY 94.58(3) . 2 ? O2 MgY FeY 43.44(4) . 2 ? O2 MgY FeY 89.46(4) 3 2 ? O3 MgY FeY 141.86(3) . 2 ? FeY MgY FeY 60.0 3 2 ? MgY MgY FeY 60.0 3 2 ? MgY MgY FeY 0.00(2) 2 2 ? O1 MgY AlZ 136.19(4) . 6 ? O6 MgY AlZ 38.20(3) 6 6 ? O6 MgY AlZ 92.85(4) . 6 ? O2 MgY AlZ 137.25(4) . 6 ? O2 MgY AlZ 83.14(4) 3 6 ? O3 MgY AlZ 41.21(2) . 6 ? FeY MgY AlZ 113.321(10) 3 6 ? MgY MgY AlZ 113.321(10) 3 6 ? MgY MgY AlZ 172.550(10) 2 6 ? FeY MgY AlZ 172.550(10) 2 6 ? O1 MgY AlZ 136.19(4) . . ? O6 MgY AlZ 92.85(4) 6 . ? O6 MgY AlZ 38.20(3) . . ? O2 MgY AlZ 83.14(4) . . ? O2 MgY AlZ 137.25(4) 3 . ? O3 MgY AlZ 41.21(2) . . ? FeY MgY AlZ 172.550(10) 3 . ? MgY MgY AlZ 172.550(10) 3 . ? MgY MgY AlZ 113.321(10) 2 . ? FeY MgY AlZ 113.321(10) 2 . ? AlZ MgY AlZ 73.12(2) 6 . ? O1 FeY O6 99.90(6) . 6 ? O1 FeY O6 99.90(6) . . ? O6 FeY O6 89.09(7) 6 . ? O1 FeY O2 84.96(6) . . ? O6 FeY O2 175.10(6) 6 . ? O6 FeY O2 89.48(6) . . ? O1 FeY O2 84.96(6) . 3 ? O6 FeY O2 89.48(6) 6 3 ? O6 FeY O2 175.10(6) . 3 ? O2 FeY O2 91.55(10) . 3 ? O1 FeY O3 174.47(9) . . ? O6 FeY O3 76.24(5) 6 . ? O6 FeY O3 76.24(5) . . ? O2 FeY O3 98.87(5) . . ? O2 FeY O3 98.87(5) 3 . ? O1 FeY FeY 41.59(5) . 3 ? O6 FeY FeY 94.58(3) 6 3 ? O6 FeY FeY 141.38(3) . 3 ? O2 FeY FeY 89.46(4) . 3 ? O2 FeY FeY 43.44(4) 3 3 ? O3 FeY FeY 141.86(3) . 3 ? O1 FeY MgY 41.59(5) . 3 ? O6 FeY MgY 94.58(3) 6 3 ? O6 FeY MgY 141.38(3) . 3 ? O2 FeY MgY 89.46(4) . 3 ? O2 FeY MgY 43.44(4) 3 3 ? O3 FeY MgY 141.86(3) . 3 ? FeY FeY MgY 0.00(4) 3 3 ? O1 FeY MgY 41.59(5) . 2 ? O6 FeY MgY 141.38(3) 6 2 ? O6 FeY MgY 94.58(3) . 2 ? O2 FeY MgY 43.44(4) . 2 ? O2 FeY MgY 89.46(4) 3 2 ? O3 FeY MgY 141.86(3) . 2 ? FeY FeY MgY 60.0 3 2 ? MgY FeY MgY 60.0 3 2 ? O1 FeY FeY 41.59(5) . 2 ? O6 FeY FeY 141.38(3) 6 2 ? O6 FeY FeY 94.58(3) . 2 ? O2 FeY FeY 43.44(4) . 2 ? O2 FeY FeY 89.46(4) 3 2 ? O3 FeY FeY 141.86(3) . 2 ? FeY FeY FeY 60.0 3 2 ? MgY FeY FeY 60.0 3 2 ? MgY FeY FeY 0.00(2) 2 2 ? O1 FeY NaX 90.30(8) . . ? O6 FeY NaX 133.69(3) 6 . ? O6 FeY NaX 133.69(3) . . ? O2 FeY NaX 46.26(5) . . ? O2 FeY NaX 46.26(5) 3 . ? O3 FeY NaX 95.23(5) . . ? FeY FeY NaX 64.366(13) 3 . ? MgY FeY NaX 64.366(13) 3 . ? MgY FeY NaX 64.366(12) 2 . ? FeY FeY NaX 64.366(12) 2 . ? O8 AlZ O6 94.46(5) 8 . ? O8 AlZ O7 96.22(5) 8 8 ? O6 AlZ O7 169.27(5) . 8 ? O8 AlZ O8 172.06(5) 8 . ? O6 AlZ O8 91.04(5) . . ? O7 AlZ O8 78.45(5) 8 . ? O8 AlZ O7 77.89(5) 8 15 ? O6 AlZ O7 92.43(5) . 15 ? O7 AlZ O7 90.84(2) 8 15 ? O8 AlZ O7 96.18(5) . 15 ? O8 AlZ O3 95.69(6) 8 . ? O6 AlZ O3 82.53(6) . . ? O7 AlZ O3 95.34(6) 8 . ? O8 AlZ O3 90.70(6) . . ? O7 AlZ O3 171.56(6) 15 . ? O8 AlZ AlZ 134.01(4) 8 15_554 ? O6 AlZ AlZ 129.09(4) . 15_554 ? O7 AlZ AlZ 41.09(3) 8 15_554 ? O8 AlZ AlZ 39.19(3) . 15_554 ? O7 AlZ AlZ 85.33(4) 15 15_554 ? O3 AlZ AlZ 103.11(5) . 15_554 ? O8 AlZ AlZ 40.02(4) 8 8 ? O6 AlZ AlZ 85.22(4) . 8 ? O7 AlZ AlZ 103.71(4) 8 8 ? O8 AlZ AlZ 135.20(4) . 8 ? O7 AlZ AlZ 39.68(3) 15 8 ? O3 AlZ AlZ 132.64(5) . 8 ? AlZ AlZ AlZ 119.758(19) 15_554 8 ? O8 AlZ MgY 110.18(4) 8 . ? O6 AlZ MgY 40.77(4) . . ? O7 AlZ MgY 132.85(4) 8 . ? O8 AlZ MgY 77.69(4) . . ? O7 AlZ MgY 131.67(4) 15 . ? O3 AlZ MgY 45.30(5) . . ? AlZ AlZ MgY 112.89(2) 15_554 . ? AlZ AlZ MgY 121.798(17) 8 . ? O8 B O8 119.2(2) . 5 ? O8 B O2 120.41(10) . . ? O8 B O2 120.41(10) 5 . ? O7 Si O6 110.91(6) . 1_554 ? O7 Si O4 110.62(7) . . ? O6 Si O4 111.54(7) 1_554 . ? O7 Si O5 110.73(7) . . ? O6 Si O5 110.40(7) 1_554 . ? O4 Si O5 102.35(8) . . ? O7 Si MgY 139.64(5) . 1_554 ? O6 Si MgY 32.46(4) 1_554 1_554 ? O4 Si MgY 102.59(6) . 1_554 ? O5 Si MgY 82.85(6) . 1_554 ? O7 Si NaX 130.62(5) . . ? O6 Si NaX 118.42(5) 1_554 . ? O4 Si NaX 52.92(6) . . ? O5 Si NaX 50.00(6) . . ? MgY Si NaX 87.76(2) 1_554 . ? FeY O1 MgY 0.00(4) 3 3 ? FeY O1 FeY 96.82(10) 3 2 ? MgY O1 FeY 96.82(10) 3 2 ? FeY O1 MgY 96.82(10) 3 2 ? MgY O1 MgY 96.82(10) 3 2 ? FeY O1 MgY 0.00(3) 2 2 ? FeY O1 MgY 96.82(10) 3 . ? MgY O1 MgY 96.82(10) 3 . ? FeY O1 MgY 96.82(10) 2 . ? MgY O1 MgY 96.82(10) 2 . ? FeY O1 FeY 96.82(10) 3 . ? MgY O1 FeY 96.82(10) 3 . ? FeY O1 FeY 96.82(10) 2 . ? MgY O1 FeY 96.82(10) 2 . ? MgY O1 FeY 0.00(3) . . ? B O2 FeY 118.88(8) . . ? B O2 MgY 118.88(8) . . ? FeY O2 MgY 0.00(3) . . ? B O2 FeY 118.89(8) . 2 ? FeY O2 FeY 93.12(7) . 2 ? MgY O2 FeY 93.12(7) . 2 ? B O2 MgY 118.89(8) . 2 ? FeY O2 MgY 93.12(7) . 2 ? MgY O2 MgY 93.12(7) . 2 ? FeY O2 MgY 0.000(5) 2 2 ? B O2 NaX 124.37(13) . . ? FeY O2 NaX 97.54(6) . . ? MgY O2 NaX 97.54(6) . . ? FeY O2 NaX 97.54(6) 2 . ? MgY O2 NaX 97.54(6) 2 . ? AlZ O3 AlZ 128.97(9) 6 . ? AlZ O3 MgY 93.49(5) 6 . ? AlZ O3 MgY 93.49(5) . . ? AlZ O3 FeY 93.49(5) 6 . ? AlZ O3 FeY 93.49(5) . . ? MgY O3 FeY 0.00(4) . . ? AlZ O3 H3 113.7(5) 6 . ? AlZ O3 H3 113.7(5) . . ? MgY O3 H3 103(3) . . ? FeY O3 H3 103(3) . . ? Si O4 Si 142.98(11) . 5 ? Si O4 NaX 99.46(6) . . ? Si O4 NaX 99.46(6) 5 . ? Si O5 Si 132.14(11) 6 . ? Si O5 NaX 102.40(6) 6 . ? Si O5 NaX 102.40(6) . . ? Si O6 AlZ 130.18(7) 1_556 . ? Si O6 MgY 122.19(6) 1_556 . ? AlZ O6 MgY 101.03(5) . . ? Si O6 FeY 122.19(6) 1_556 . ? AlZ O6 FeY 101.03(5) . . ? MgY O6 FeY 0.00(4) . . ? Si O7 AlZ 130.81(7) . 15_554 ? Si O7 AlZ 126.93(7) . 8_554 ? AlZ O7 AlZ 99.23(5) 15_554 8_554 ? B O8 AlZ 132.89(12) . 15_554 ? B O8 AlZ 126.13(12) . . ? AlZ O8 AlZ 100.79(5) 15_554 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 34.98 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.404 _refine_diff_density_min -0.374 _refine_diff_density_rms 0.077 # END of CIF