data_grie_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H3 Al6.74 B3 Ca0 F0.67 Fe2.26 Mg0 Na0.76 O30.33 Si6' _chemical_formula_weight 1027.71 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' 'Mg' 'Mg' 0.0486 0.0363 '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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 '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' '-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 15.9690(10) _cell_length_b 15.9690(10) _cell_length_c 7.2150(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1593.4(3) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _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 3.213 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1516 _exptl_absorpt_coefficient_mu 2.341 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 28913 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.0224 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 36.32 _reflns_number_total 1853 _reflns_number_gt 1745 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0200P)^2^+1.9600P] 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 0.00000(14) _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 0.05(3) _refine_ls_number_reflns 1853 _refine_ls_number_parameters 95 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0531 _refine_ls_wR_factor_gt 0.0509 _refine_ls_goodness_of_fit_ref 1.181 _refine_ls_restrained_S_all 1.180 _refine_ls_shift/su_max 4.951 _refine_ls_shift/su_mean 0.054 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 Na1 Na 1.0000 1.0000 0.2318(3) 0.0207(6) Uani 0.992(9) 6 d SP . . Fe1 Fe 0.12465(4) 0.062324(19) 0.63116(7) 0.01046(14) Uani 0.347(2) 2 d SP . . Mg1 Mg 0.12465(4) 0.062324(19) 0.63116(7) 0.01046(14) Uani 0.65 2 d SP . . Al2 Al 0.29831(3) 0.26177(3) 0.61073(6) 0.00801(9) Uani 1 1 d . . . Si1 Si 0.19178(3) 0.18990(3) -0.00120(6) 0.00779(8) Uani 1 1 d . . . B1 B 0.10997(9) 0.21995(17) 0.4533(3) 0.0100(3) Uani 1 2 d S . . F1 F 1.0000 1.0000 0.7744(4) 0.0219(9) Uani 0.300(12) 6 d SP . . O1 O 1.0000 1.0000 0.7744(4) 0.0219(9) Uani 0.70 6 d SP . . O2 O 0.06111(6) 0.12222(12) 0.4833(2) 0.0151(3) Uani 1 2 d S . . O3 O 0.26573(14) 0.13286(7) 0.5105(2) 0.0155(3) Uani 1 2 d S . . O4 O 0.09273(6) 0.18546(12) 0.0684(2) 0.0128(3) Uani 1 2 d S . . O5 O 0.18418(12) 0.09209(6) 0.0902(2) 0.0129(3) Uani 1 2 d S . . O6 O 0.19634(8) 0.18645(8) 0.77656(16) 0.01158(19) Uani 1 1 d . . . O7 O 0.28476(8) 0.28479(7) 0.07841(15) 0.01155(19) Uani 1 1 d . . . O8 O 0.20933(8) 0.26999(8) 0.44033(16) 0.0126(2) Uani 1 1 d . . . H1 H 0.265(2) 0.1326(12) 0.406(4) 0.012(7) Uiso 1 2 d S . . 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 Na1 0.0180(6) 0.0180(6) 0.0262(10) 0.000 0.000 0.0090(3) Fe1 0.0102(2) 0.00780(17) 0.0142(3) -0.00165(8) -0.00329(16) 0.00508(11) Mg1 0.0102(2) 0.00780(17) 0.0142(3) -0.00165(8) -0.00329(16) 0.00508(11) Al2 0.00772(18) 0.00749(18) 0.00852(17) 0.00030(14) -0.00016(14) 0.00358(15) Si1 0.00737(16) 0.00693(15) 0.00897(15) -0.00069(13) -0.00047(13) 0.00350(12) B1 0.0094(6) 0.0084(8) 0.0120(9) -0.0003(7) -0.0002(3) 0.0042(4) F1 0.0245(11) 0.0245(11) 0.0167(14) 0.000 0.000 0.0123(6) O1 0.0245(11) 0.0245(11) 0.0167(14) 0.000 0.000 0.0123(6) O2 0.0165(6) 0.0085(6) 0.0178(8) 0.0007(5) 0.0004(3) 0.0042(3) O3 0.0255(9) 0.0157(5) 0.0086(6) 0.0003(3) 0.0006(6) 0.0128(4) O4 0.0102(4) 0.0187(7) 0.0123(6) -0.0013(5) -0.0007(3) 0.0094(4) O5 0.0179(7) 0.0096(4) 0.0140(7) 0.0008(3) 0.0017(5) 0.0089(4) O6 0.0130(5) 0.0130(5) 0.0095(4) -0.0013(3) -0.0007(3) 0.0070(4) O7 0.0102(4) 0.0092(4) 0.0126(5) -0.0013(4) -0.0019(4) 0.0029(3) O8 0.0079(4) 0.0127(5) 0.0173(5) 0.0025(4) 0.0009(4) 0.0051(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 Na1 O2 2.480(2) 1_665 ? Na1 O2 2.480(2) 2_665 ? Na1 O2 2.480(2) 3_665 ? Na1 O5 2.7442(19) 2_665 ? Na1 O5 2.7442(19) 3_665 ? Na1 O5 2.7442(19) 1_665 ? Na1 O4 2.823(2) 2_665 ? Na1 O4 2.823(2) 1_665 ? Na1 O4 2.8226(19) 3_665 ? Na1 Mg1 3.3580(19) 1_665 ? Na1 Fe1 3.3580(19) 1_665 ? Na1 Mg1 3.3580(19) 2_665 ? Fe1 O2 2.0131(12) 3 ? Fe1 O2 2.0131(11) . ? Fe1 O6 2.0177(12) . ? Fe1 O6 2.0177(12) 6 ? Fe1 O1 2.0100(17) 1_445 ? Fe1 F1 2.0100(17) 1_445 ? Fe1 O3 2.1363(19) . ? Fe1 Mg1 2.9858(9) 3 ? Fe1 Mg1 2.9858(9) 2 ? Fe1 Na1 3.3580(19) 1_445 ? Al2 O6 1.8898(12) . ? Al2 O7 1.9033(12) 8 ? Al2 O8 1.8989(12) 8 ? Al2 O8 1.9325(12) . ? Al2 O7 1.9646(12) 15 ? Al2 O3 1.9898(9) . ? Al2 Al2 2.9535(5) 15_554 ? Al2 Al2 2.9535(5) 8 ? Si1 O7 1.6065(11) . ? Si1 O6 1.6073(12) 1_554 ? Si1 O4 1.6269(6) . ? Si1 O5 1.6432(8) . ? Si1 Mg1 3.1862(7) 1_554 ? Si1 Na1 3.4804(11) 1_445 ? B1 O2 1.369(3) . ? B1 O8 1.3773(16) 5 ? B1 O8 1.3773(16) . ? F1 Mg1 2.0100(17) 2_665 ? F1 Fe1 2.0100(17) 2_665 ? F1 Mg1 2.0100(17) 3_665 ? F1 Fe1 2.0100(17) 3_665 ? F1 Mg1 2.0100(17) 1_665 ? F1 Fe1 2.0100(17) 1_665 ? O2 Mg1 2.0131(11) 2 ? O2 Fe1 2.0131(11) 2 ? O2 Na1 2.480(2) 1_445 ? O3 Al2 1.9898(9) 6 ? O3 H1 0.76(3) . ? O4 Si1 1.6269(6) 5 ? O4 Na1 2.8226(19) 1_445 ? O5 Si1 1.6432(8) 6 ? O5 Na1 2.7442(19) 1_445 ? O6 Si1 1.6073(12) 1_556 ? O7 Al2 1.9033(12) 15_554 ? O7 Al2 1.9646(12) 8_554 ? O8 Al2 1.8989(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 Na1 O2 72.34(8) 1_665 2_665 ? O2 Na1 O2 72.34(8) 1_665 3_665 ? O2 Na1 O2 72.34(8) 2_665 3_665 ? O2 Na1 O5 87.48(4) 1_665 2_665 ? O2 Na1 O5 87.48(4) 2_665 2_665 ? O2 Na1 O5 154.81(9) 3_665 2_665 ? O2 Na1 O5 154.81(9) 1_665 3_665 ? O2 Na1 O5 87.48(4) 2_665 3_665 ? O2 Na1 O5 87.48(4) 3_665 3_665 ? O5 Na1 O5 106.99(6) 2_665 3_665 ? O2 Na1 O5 87.48(4) 1_665 1_665 ? O2 Na1 O5 154.81(9) 2_665 1_665 ? O2 Na1 O5 87.48(4) 3_665 1_665 ? O5 Na1 O5 107.00(6) 2_665 1_665 ? O5 Na1 O5 106.99(6) 3_665 1_665 ? O2 Na1 O4 127.96(4) 1_665 2_665 ? O2 Na1 O4 71.72(5) 2_665 2_665 ? O2 Na1 O4 127.96(4) 3_665 2_665 ? O5 Na1 O4 54.76(2) 2_665 2_665 ? O5 Na1 O4 54.76(2) 3_665 2_665 ? O5 Na1 O4 133.48(9) 1_665 2_665 ? O2 Na1 O4 71.72(5) 1_665 1_665 ? O2 Na1 O4 127.96(4) 2_665 1_665 ? O2 Na1 O4 127.96(4) 3_665 1_665 ? O5 Na1 O4 54.76(2) 2_665 1_665 ? O5 Na1 O4 133.48(9) 3_665 1_665 ? O5 Na1 O4 54.76(2) 1_665 1_665 ? O4 Na1 O4 103.80(6) 2_665 1_665 ? O2 Na1 O4 127.96(4) 1_665 3_665 ? O2 Na1 O4 127.96(4) 2_665 3_665 ? O2 Na1 O4 71.72(5) 3_665 3_665 ? O5 Na1 O4 133.48(9) 2_665 3_665 ? O5 Na1 O4 54.76(2) 3_665 3_665 ? O5 Na1 O4 54.76(2) 1_665 3_665 ? O4 Na1 O4 103.80(6) 2_665 3_665 ? O4 Na1 O4 103.80(6) 1_665 3_665 ? O2 Na1 Mg1 36.59(4) 1_665 1_665 ? O2 Na1 Mg1 73.85(7) 2_665 1_665 ? O2 Na1 Mg1 36.59(4) 3_665 1_665 ? O5 Na1 Mg1 123.89(5) 2_665 1_665 ? O5 Na1 Mg1 123.89(5) 3_665 1_665 ? O5 Na1 Mg1 80.96(4) 1_665 1_665 ? O4 Na1 Mg1 145.56(7) 2_665 1_665 ? O4 Na1 Mg1 97.18(4) 1_665 1_665 ? O4 Na1 Mg1 97.18(4) 3_665 1_665 ? O2 Na1 Fe1 36.59(4) 1_665 1_665 ? O2 Na1 Fe1 73.85(7) 2_665 1_665 ? O2 Na1 Fe1 36.59(4) 3_665 1_665 ? O5 Na1 Fe1 123.89(5) 2_665 1_665 ? O5 Na1 Fe1 123.89(5) 3_665 1_665 ? O5 Na1 Fe1 80.96(4) 1_665 1_665 ? O4 Na1 Fe1 145.56(7) 2_665 1_665 ? O4 Na1 Fe1 97.18(4) 1_665 1_665 ? O4 Na1 Fe1 97.18(4) 3_665 1_665 ? Mg1 Na1 Fe1 0.000(14) 1_665 1_665 ? O2 Na1 Mg1 36.59(4) 1_665 2_665 ? O2 Na1 Mg1 36.59(4) 2_665 2_665 ? O2 Na1 Mg1 73.85(7) 3_665 2_665 ? O5 Na1 Mg1 80.96(4) 2_665 2_665 ? O5 Na1 Mg1 123.89(5) 3_665 2_665 ? O5 Na1 Mg1 123.89(5) 1_665 2_665 ? O4 Na1 Mg1 97.18(4) 2_665 2_665 ? O4 Na1 Mg1 97.18(4) 1_665 2_665 ? O4 Na1 Mg1 145.56(7) 3_665 2_665 ? Mg1 Na1 Mg1 52.79(3) 1_665 2_665 ? Fe1 Na1 Mg1 52.79(3) 1_665 2_665 ? O2 Fe1 O2 93.29(10) 3 . ? O2 Fe1 O6 176.41(6) 3 . ? O2 Fe1 O6 88.97(6) . . ? O2 Fe1 O6 88.97(6) 3 6 ? O2 Fe1 O6 176.41(6) . 6 ? O6 Fe1 O6 88.65(7) . 6 ? O2 Fe1 O1 84.15(7) 3 1_445 ? O2 Fe1 O1 84.15(7) . 1_445 ? O6 Fe1 O1 98.86(7) . 1_445 ? O6 Fe1 O1 98.86(7) 6 1_445 ? O2 Fe1 F1 84.15(7) 3 1_445 ? O2 Fe1 F1 84.15(7) . 1_445 ? O6 Fe1 F1 98.86(7) . 1_445 ? O6 Fe1 F1 98.86(7) 6 1_445 ? O1 Fe1 F1 0.0 1_445 1_445 ? O2 Fe1 O3 100.53(5) 3 . ? O2 Fe1 O3 100.53(5) . . ? O6 Fe1 O3 76.29(5) . . ? O6 Fe1 O3 76.29(5) 6 . ? O1 Fe1 O3 173.09(9) 1_445 . ? F1 Fe1 O3 173.09(9) 1_445 . ? O2 Fe1 Mg1 42.13(4) 3 3 ? O2 Fe1 Mg1 89.17(4) . 3 ? O6 Fe1 Mg1 140.80(4) . 3 ? O6 Fe1 Mg1 94.37(3) 6 3 ? O1 Fe1 Mg1 42.03(5) 1_445 3 ? F1 Fe1 Mg1 42.03(5) 1_445 3 ? O3 Fe1 Mg1 142.27(3) . 3 ? O2 Fe1 Mg1 89.17(4) 3 2 ? O2 Fe1 Mg1 42.13(4) . 2 ? O6 Fe1 Mg1 94.37(3) . 2 ? O6 Fe1 Mg1 140.80(4) 6 2 ? O1 Fe1 Mg1 42.03(5) 1_445 2 ? F1 Fe1 Mg1 42.03(5) 1_445 2 ? O3 Fe1 Mg1 142.27(3) . 2 ? Mg1 Fe1 Mg1 60.0 3 2 ? O2 Fe1 Na1 47.25(5) 3 1_445 ? O2 Fe1 Na1 47.25(5) . 1_445 ? O6 Fe1 Na1 134.30(3) . 1_445 ? O6 Fe1 Na1 134.30(3) 6 1_445 ? O1 Fe1 Na1 90.06(8) 1_445 1_445 ? F1 Fe1 Na1 90.06(8) 1_445 1_445 ? O3 Fe1 Na1 96.85(5) . 1_445 ? Mg1 Fe1 Na1 63.604(17) 3 1_445 ? Mg1 Fe1 Na1 63.604(17) 2 1_445 ? O6 Al2 O7 169.11(5) . 8 ? O6 Al2 O8 94.39(5) . 8 ? O7 Al2 O8 96.45(5) 8 8 ? O6 Al2 O8 90.98(5) . . ? O7 Al2 O8 78.34(5) 8 . ? O8 Al2 O8 171.98(4) 8 . ? O6 Al2 O7 92.48(5) . 15 ? O7 Al2 O7 90.81(2) 8 15 ? O8 Al2 O7 77.66(5) 8 15 ? O8 Al2 O7 96.18(5) . 15 ? O6 Al2 O3 82.83(6) . . ? O7 Al2 O3 95.11(6) 8 . ? O8 Al2 O3 95.53(6) 8 . ? O8 Al2 O3 91.05(6) . . ? O7 Al2 O3 171.46(6) 15 . ? O6 Al2 Al2 129.02(4) . 15_554 ? O7 Al2 Al2 40.99(3) 8 15_554 ? O8 Al2 Al2 134.11(4) 8 15_554 ? O8 Al2 Al2 39.16(3) . 15_554 ? O7 Al2 Al2 85.38(4) 15 15_554 ? O3 Al2 Al2 103.13(5) . 15_554 ? O6 Al2 Al2 85.29(4) . 8 ? O7 Al2 Al2 103.72(4) 8 8 ? O8 Al2 Al2 39.98(4) 8 8 ? O8 Al2 Al2 134.97(4) . 8 ? O7 Al2 Al2 39.45(3) 15 8 ? O3 Al2 Al2 132.59(5) . 8 ? Al2 Al2 Al2 119.64(2) 15_554 8 ? O7 Si1 O6 110.65(6) . 1_554 ? O7 Si1 O4 110.53(8) . . ? O6 Si1 O4 111.48(7) 1_554 . ? O7 Si1 O5 110.32(8) . . ? O6 Si1 O5 110.54(7) 1_554 . ? O4 Si1 O5 103.09(8) . . ? O7 Si1 Mg1 139.25(5) . 1_554 ? O6 Si1 Mg1 32.23(4) 1_554 1_554 ? O4 Si1 Mg1 102.72(6) . 1_554 ? O5 Si1 Mg1 83.40(6) . 1_554 ? O7 Si1 Na1 130.15(5) . 1_445 ? O6 Si1 Na1 119.15(5) 1_554 1_445 ? O4 Si1 Na1 53.14(6) . 1_445 ? O5 Si1 Na1 50.46(6) . 1_445 ? Mg1 Si1 Na1 88.67(3) 1_554 1_445 ? O2 B1 O8 120.46(10) . 5 ? O2 B1 O8 120.46(10) . . ? O8 B1 O8 119.1(2) 5 . ? Mg1 F1 Fe1 0.000(11) 2_665 2_665 ? Mg1 F1 Mg1 95.93(10) 2_665 3_665 ? Fe1 F1 Mg1 95.93(10) 2_665 3_665 ? Mg1 F1 Fe1 95.93(10) 2_665 3_665 ? Fe1 F1 Fe1 95.93(10) 2_665 3_665 ? Mg1 F1 Fe1 0.000(17) 3_665 3_665 ? Mg1 F1 Mg1 95.93(10) 2_665 1_665 ? Fe1 F1 Mg1 95.93(10) 2_665 1_665 ? Mg1 F1 Mg1 95.93(10) 3_665 1_665 ? Fe1 F1 Mg1 95.93(10) 3_665 1_665 ? Mg1 F1 Fe1 95.93(10) 2_665 1_665 ? Fe1 F1 Fe1 95.93(10) 2_665 1_665 ? Mg1 F1 Fe1 95.93(10) 3_665 1_665 ? Fe1 F1 Fe1 95.93(10) 3_665 1_665 ? Mg1 F1 Fe1 0.00(3) 1_665 1_665 ? B1 O2 Mg1 119.34(8) . 2 ? B1 O2 Fe1 119.34(8) . 2 ? Mg1 O2 Fe1 0.000(11) 2 2 ? B1 O2 Fe1 119.34(8) . . ? Mg1 O2 Fe1 95.73(8) 2 . ? Fe1 O2 Fe1 95.73(8) 2 . ? B1 O2 Na1 123.87(14) . 1_445 ? Mg1 O2 Na1 96.16(6) 2 1_445 ? Fe1 O2 Na1 96.16(6) 2 1_445 ? Fe1 O2 Na1 96.16(6) . 1_445 ? Al2 O3 Al2 129.31(9) . 6 ? Al2 O3 Fe1 93.37(6) . . ? Al2 O3 Fe1 93.37(6) 6 . ? Al2 O3 H1 111.4(6) . . ? Al2 O3 H1 111.4(6) 6 . ? Fe1 O3 H1 113(2) . . ? Si1 O4 Si1 143.76(11) 5 . ? Si1 O4 Na1 99.39(6) 5 1_445 ? Si1 O4 Na1 99.39(6) . 1_445 ? Si1 O5 Si1 132.04(11) 6 . ? Si1 O5 Na1 102.05(6) 6 1_445 ? Si1 O5 Na1 102.05(6) . 1_445 ? Si1 O6 Al2 130.48(7) 1_556 . ? Si1 O6 Fe1 122.63(7) 1_556 . ? Al2 O6 Fe1 100.44(6) . . ? Si1 O7 Al2 130.74(7) . 15_554 ? Si1 O7 Al2 126.76(7) . 8_554 ? Al2 O7 Al2 99.55(5) 15_554 8_554 ? B1 O8 Al2 132.81(12) . 15_554 ? B1 O8 Al2 126.16(12) . . ? Al2 O8 Al2 100.86(5) 15_554 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 36.32 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.761 _refine_diff_density_min -0.433 _refine_diff_density_rms 0.101