data_sa790 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Be Fe Mg1.50 Mn0.20 O16 Sn0.05 Zn0.25' _chemical_formula_weight 606.43 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' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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' 'Zn' 'Zn' 0.2839 1.4301 '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' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Be' 'Be' 0.0005 0.0002 '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' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' _cell_length_a 5.6978(8) _cell_length_b 5.6978(8) _cell_length_c 18.373(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 516.57(15) _cell_formula_units_Z 2 _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 3.899 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 590 _exptl_absorpt_coefficient_mu 3.278 _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 5022 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 30.49 _reflns_number_total 672 _reflns_number_gt 668 _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^)+(0.1000P)^2^+3.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.05(7) _refine_ls_number_reflns 672 _refine_ls_number_parameters 74 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1494 _refine_ls_wR_factor_gt 0.1374 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.092 _refine_ls_shift/su_mean 0.006 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 Al1 Al 0.6674(4) 0.83369(19) 0.94034(11) 0.0106(5) Uani 1 2 d S . . Fe2 Fe 0.0000 0.0000 0.8008(2) 0.0154(5) Uani 0.597(4) 6 d SP . . Mg2 Mg 0.0000 0.0000 0.8008(2) 0.0154(5) Uani 0.403(4) 6 d SP . . Al3 Al 0.6667 0.3333 0.8507(3) 0.0084(7) Uani 1 6 d S . . Be8 Be 0.3333 -0.3333 0.7940(11) 0.014(3) Uani 1 6 d S . . Al4 Al 0.0015(4) 0.5008(2) 0.69539(14) 0.0100(4) Uani 1 2 d S . . Al5 Al 0.6667 0.3333 0.5689(3) 0.0102(8) Uani 1 6 d S . . Mg6 Mg 0.3333 -0.3333 0.53471(13) 0.0076(7) Uani 0.649(4) 6 d SP . . Fe6 Fe 0.3333 -0.3333 0.53471(13) 0.0076(7) Uani 0.288(10) 6 d SP . . Sn6 Sn 0.3333 -0.3333 0.53471(13) 0.0076(7) Uani 0.063(8) 6 d SP . . Mg7 Mg 0.0000 0.0000 0.59987(19) 0.0071(5) Uani 0.678(4) 6 d SP . . Zn7 Zn 0.0000 0.0000 0.59987(19) 0.0071(5) Uani 0.322(4) 6 d SP . . O1 O 0.0000 0.0000 0.9916(6) 0.0136(19) Uani 1 6 d S . . O2 O 0.0396(10) 0.5198(5) 0.0023(3) 0.0136(10) Uani 1 2 d S . . O3 O 0.3333 -0.3333 0.8864(4) 0.0136(16) Uani 1 6 d S . . O4 O 0.8374(5) 0.6748(11) 0.8830(2) 0.0113(9) Uani 1 2 d S . . O5 O -0.3333 -0.6667 0.7540(4) 0.0058(16) Uani 1 6 d S . . O6 O 0.6274(9) 0.8137(5) 0.7541(2) 0.0107(9) Uani 1 2 d S . . O7 O 0.3333 0.6667 0.6396(5) 0.0120(18) Uani 1 6 d S . . O8 O 0.8162(5) 0.6324(9) 0.6361(2) 0.0107(9) Uani 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 Al1 0.0095(8) 0.0105(7) 0.0114(9) 0.0003(3) 0.0005(7) 0.0047(4) Fe2 0.0150(7) 0.0150(7) 0.0164(9) 0.000 0.000 0.0075(3) Mg2 0.0150(7) 0.0150(7) 0.0164(9) 0.000 0.000 0.0075(3) Al3 0.0103(9) 0.0103(9) 0.0048(16) 0.000 0.000 0.0051(5) Be8 0.014(4) 0.014(4) 0.012(9) 0.000 0.000 0.007(2) Al4 0.0094(8) 0.0097(6) 0.0110(9) 0.0003(3) 0.0007(6) 0.0047(4) Al5 0.0097(9) 0.0097(9) 0.011(2) 0.000 0.000 0.0048(5) Mg6 0.0083(8) 0.0083(8) 0.0060(14) 0.000 0.000 0.0042(4) Fe6 0.0083(8) 0.0083(8) 0.0060(14) 0.000 0.000 0.0042(4) Sn6 0.0083(8) 0.0083(8) 0.0060(14) 0.000 0.000 0.0042(4) Mg7 0.0080(6) 0.0080(6) 0.0052(9) 0.000 0.000 0.0040(3) Zn7 0.0080(6) 0.0080(6) 0.0052(9) 0.000 0.000 0.0040(3) O1 0.010(2) 0.010(2) 0.021(5) 0.000 0.000 0.0050(11) O2 0.018(2) 0.0111(14) 0.014(2) -0.0021(9) -0.0042(18) 0.0092(12) O3 0.020(2) 0.020(2) 0.000(3) 0.000 0.000 0.0102(12) O4 0.0139(15) 0.014(2) 0.0061(17) -0.0016(14) -0.0008(7) 0.0070(10) O5 0.006(2) 0.006(2) 0.005(4) 0.000 0.000 0.0032(10) O6 0.013(2) 0.0098(14) 0.0106(19) 0.0010(8) 0.0019(16) 0.0064(10) O7 0.014(2) 0.014(2) 0.009(3) 0.000 0.000 0.0068(12) O8 0.0125(16) 0.017(2) 0.0042(17) 0.0002(17) 0.0001(8) 0.0085(10) _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 Al1 O1 1.892(6) 1_665 ? Al1 O3 1.923(5) 1_565 ? Al1 O2 1.929(4) 3_566 ? Al1 O2 1.929(4) 2_666 ? Al1 O4 1.935(3) 3_675 ? Al1 O4 1.935(3) . ? Al1 Al1 2.843(3) 2_765 ? Al1 Al1 2.843(3) 3_675 ? Al1 Al1 2.855(3) 3_565 ? Al1 Al1 2.855(3) 2_665 ? Al1 Al5 2.880(5) 4_665 ? Al1 Mg2 3.045(4) 1_665 ? Fe2 O6 2.029(5) 2_655 ? Fe2 O6 2.029(5) 1_445 ? Fe2 O6 2.029(5) 3_565 ? Fe2 O4 2.204(6) 3_565 ? Fe2 O4 2.204(6) 2_655 ? Fe2 O4 2.204(6) 1_445 ? Al3 O5 1.777(7) 1_665 ? Al3 O4 1.787(5) 2_655 ? Al3 O4 1.787(5) 3_665 ? Al3 O4 1.787(6) . ? Be8 O6 1.625(10) 3 ? Be8 O6 1.625(10) 1_545 ? Be8 O6 1.625(10) 2_655 ? Be8 O3 1.70(2) . ? Be8 Al4 2.442(15) 1_545 ? Be8 Al4 2.442(15) 3 ? Be8 Al4 2.442(15) 2_655 ? Al4 O6 1.891(3) 3_565 ? Al4 O6 1.891(3) 2_665 ? Al4 O8 1.912(3) 3_565 ? Al4 O8 1.912(3) 1_455 ? Al4 O7 1.931(6) . ? Al4 O5 1.972(5) 1_565 ? Al4 Be8 2.442(15) 1_565 ? Al4 Al4 2.836(4) 3_565 ? Al4 Al4 2.836(4) 2_665 ? Al4 Al5 2.852(5) 1_455 ? Al4 Al4 2.862(4) 2_565 ? Al4 Al4 2.862(4) 3_455 ? Al5 O2 1.897(6) 6_655 ? Al5 O2 1.897(6) 5 ? Al5 O2 1.897(6) 4_665 ? Al5 O8 1.924(6) 3_665 ? Al5 O8 1.924(6) 2_655 ? Al5 O8 1.925(6) . ? Al5 Al4 2.852(5) 1_655 ? Al5 Al4 2.852(5) 2_665 ? Al5 Al4 2.852(5) 3 ? Al5 Al1 2.880(5) 4_664 ? Al5 Al1 2.880(5) 5_554 ? Al5 Al1 2.880(5) 6_654 ? Mg6 O7 1.928(10) 1_545 ? Mg6 O2 1.934(5) 4 ? Mg6 O2 1.934(5) 6_655 ? Mg6 O2 1.934(5) 5_545 ? Mg6 Al1 3.3350(18) 6_544 ? Mg6 Al1 3.3350(18) 5_444 ? Mg6 Al1 3.3350(18) 4_664 ? Mg6 Al1 3.3350(18) 5_554 ? Mg6 Al1 3.3350(18) 4_654 ? Mg6 Al1 3.3350(18) 6_644 ? Mg6 Al5 3.3490(10) 1_445 ? Mg7 O8 1.932(5) 2_655 ? Mg7 O8 1.932(5) 1_445 ? Mg7 O8 1.932(5) 3_565 ? Mg7 O1 1.990(12) 4_554 ? Mg7 Al5 3.3385(11) 1_455 ? Mg7 Al5 3.3385(11) 1_445 ? Mg7 Al4 3.346(2) 2_665 ? Mg7 Al4 3.346(2) 3_455 ? Mg7 Al4 3.346(2) 2 ? Mg7 Al4 3.346(2) 3 ? O1 Al1 1.892(6) 2_655 ? O1 Al1 1.892(6) 1_445 ? O1 Al1 1.892(6) 3_565 ? O1 Zn7 1.990(12) 4 ? O1 Mg7 1.990(12) 4 ? O2 Al5 1.897(6) 4_664 ? O2 Al1 1.929(4) 3_564 ? O2 Al1 1.929(4) 2_664 ? O2 Sn6 1.934(5) 4_554 ? O2 Mg6 1.934(5) 4_554 ? O2 Fe6 1.934(5) 4_554 ? O3 Al1 1.923(5) 1_545 ? O3 Al1 1.923(5) 3 ? O3 Al1 1.923(5) 2_655 ? O4 Al1 1.935(3) 2_765 ? O4 Mg2 2.204(6) 1_665 ? O4 Fe2 2.204(6) 1_665 ? O5 Al3 1.777(7) 1_445 ? O5 Al4 1.972(5) 3_445 ? O5 Al4 1.972(5) 1_545 ? O5 Al4 1.972(5) 2 ? O6 Be8 1.625(10) 1_565 ? O6 Al4 1.891(3) 3_565 ? O6 Al4 1.891(3) 2_665 ? O6 Mg2 2.029(5) 1_665 ? O6 Fe2 2.029(5) 1_665 ? O7 Sn6 1.928(10) 1_565 ? O7 Fe6 1.928(10) 1_565 ? O7 Mg6 1.928(10) 1_565 ? O7 Al4 1.932(6) 3_565 ? O7 Al4 1.932(6) 2_665 ? O8 Al4 1.912(3) 2_665 ? O8 Al4 1.912(3) 1_655 ? O8 Zn7 1.932(5) 1_665 ? O8 Mg7 1.932(5) 1_665 ? 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 O1 Al1 O3 178.8(4) 1_665 1_565 ? O1 Al1 O2 97.0(3) 1_665 3_566 ? O3 Al1 O2 83.9(2) 1_565 3_566 ? O1 Al1 O2 97.0(3) 1_665 2_666 ? O3 Al1 O2 83.9(2) 1_565 2_666 ? O2 Al1 O2 81.2(3) 3_566 2_666 ? O1 Al1 O4 84.0(3) 1_665 3_675 ? O3 Al1 O4 95.23(18) 1_565 3_675 ? O2 Al1 O4 93.5(2) 3_566 3_675 ? O2 Al1 O4 174.7(2) 2_666 3_675 ? O1 Al1 O4 83.9(2) 1_665 . ? O3 Al1 O4 95.23(18) 1_565 . ? O2 Al1 O4 174.7(2) 3_566 . ? O2 Al1 O4 93.5(2) 2_666 . ? O4 Al1 O4 91.8(3) 3_675 . ? O1 Al1 Al1 41.3(2) 1_665 2_765 ? O3 Al1 Al1 137.93(15) 1_565 2_765 ? O2 Al1 Al1 137.72(12) 3_566 2_765 ? O2 Al1 Al1 95.13(15) 2_666 2_765 ? O4 Al1 Al1 89.06(15) 3_675 2_765 ? O4 Al1 Al1 42.73(11) . 2_765 ? O1 Al1 Al1 41.3(2) 1_665 3_675 ? O3 Al1 Al1 137.93(15) 1_565 3_675 ? O2 Al1 Al1 95.12(15) 3_566 3_675 ? O2 Al1 Al1 137.72(12) 2_666 3_675 ? O4 Al1 Al1 42.73(11) 3_675 3_675 ? O4 Al1 Al1 89.06(15) . 3_675 ? Al1 Al1 Al1 60.000(1) 2_765 3_675 ? O1 Al1 Al1 138.7(2) 1_665 3_565 ? O3 Al1 Al1 42.07(15) 1_565 3_565 ? O2 Al1 Al1 84.88(15) 3_566 3_565 ? O2 Al1 Al1 42.28(12) 2_666 3_565 ? O4 Al1 Al1 137.27(11) 3_675 3_565 ? O4 Al1 Al1 90.94(15) . 3_565 ? Al1 Al1 Al1 120.001(1) 2_765 3_565 ? Al1 Al1 Al1 179.998(1) 3_675 3_565 ? O1 Al1 Al1 138.7(2) 1_665 2_665 ? O3 Al1 Al1 42.07(15) 1_565 2_665 ? O2 Al1 Al1 42.28(12) 3_566 2_665 ? O2 Al1 Al1 84.88(15) 2_666 2_665 ? O4 Al1 Al1 90.94(15) 3_675 2_665 ? O4 Al1 Al1 137.27(11) . 2_665 ? Al1 Al1 Al1 180.0 2_765 2_665 ? Al1 Al1 Al1 120.0 3_675 2_665 ? Al1 Al1 Al1 60.0 3_565 2_665 ? O1 Al1 Al5 95.1(3) 1_665 4_665 ? O3 Al1 Al5 86.1(2) 1_565 4_665 ? O2 Al1 Al5 40.76(15) 3_566 4_665 ? O2 Al1 Al5 40.76(15) 2_666 4_665 ? O4 Al1 Al5 133.99(15) 3_675 4_665 ? O4 Al1 Al5 133.99(15) . 4_665 ? Al1 Al1 Al5 119.71(6) 2_765 4_665 ? Al1 Al1 Al5 119.71(6) 3_675 4_665 ? Al1 Al1 Al5 60.29(6) 3_565 4_665 ? Al1 Al1 Al5 60.29(6) 2_665 4_665 ? O1 Al1 Mg2 87.2(3) 1_665 1_665 ? O3 Al1 Mg2 91.6(2) 1_565 1_665 ? O2 Al1 Mg2 138.99(15) 3_566 1_665 ? O2 Al1 Mg2 138.99(15) 2_666 1_665 ? O4 Al1 Mg2 46.20(15) 3_675 1_665 ? O4 Al1 Mg2 46.20(15) . 1_665 ? Al1 Al1 Mg2 62.17(5) 2_765 1_665 ? Al1 Al1 Mg2 62.17(5) 3_675 1_665 ? Al1 Al1 Mg2 117.83(5) 3_565 1_665 ? Al1 Al1 Mg2 117.83(5) 2_665 1_665 ? Al5 Al1 Mg2 177.71(12) 4_665 1_665 ? O6 Fe2 O6 103.4(2) 2_655 1_445 ? O6 Fe2 O6 103.4(2) 2_655 3_565 ? O6 Fe2 O6 103.4(2) 1_445 3_565 ? O6 Fe2 O4 161.7(3) 2_655 3_565 ? O6 Fe2 O4 87.70(13) 1_445 3_565 ? O6 Fe2 O4 87.70(13) 3_565 3_565 ? O6 Fe2 O4 87.70(13) 2_655 2_655 ? O6 Fe2 O4 161.7(3) 1_445 2_655 ? O6 Fe2 O4 87.70(13) 3_565 2_655 ? O4 Fe2 O4 78.2(2) 3_565 2_655 ? O6 Fe2 O4 87.70(13) 2_655 1_445 ? O6 Fe2 O4 87.70(13) 1_445 1_445 ? O6 Fe2 O4 161.7(3) 3_565 1_445 ? O4 Fe2 O4 78.2(2) 3_565 1_445 ? O4 Fe2 O4 78.2(2) 2_655 1_445 ? O5 Al3 O4 109.4(2) 1_665 2_655 ? O5 Al3 O4 109.41(19) 1_665 3_665 ? O4 Al3 O4 109.5(2) 2_655 3_665 ? O5 Al3 O4 109.4(2) 1_665 . ? O4 Al3 O4 109.53(19) 2_655 . ? O4 Al3 O4 109.5(2) 3_665 . ? O6 Be8 O6 101.3(8) 3 1_545 ? O6 Be8 O6 101.3(8) 3 2_655 ? O6 Be8 O6 101.3(8) 1_545 2_655 ? O6 Be8 O3 116.8(7) 3 . ? O6 Be8 O3 116.8(7) 1_545 . ? O6 Be8 O3 116.8(7) 2_655 . ? O6 Be8 Al4 50.7(4) 3 1_545 ? O6 Be8 Al4 105.3(10) 1_545 1_545 ? O6 Be8 Al4 50.7(4) 2_655 1_545 ? O3 Be8 Al4 137.9(3) . 1_545 ? O6 Be8 Al4 105.3(10) 3 3 ? O6 Be8 Al4 50.7(4) 1_545 3 ? O6 Be8 Al4 50.7(4) 2_655 3 ? O3 Be8 Al4 137.9(3) . 3 ? Al4 Be8 Al4 71.0(5) 1_545 3 ? O6 Be8 Al4 50.7(4) 3 2_655 ? O6 Be8 Al4 50.7(4) 1_545 2_655 ? O6 Be8 Al4 105.3(10) 2_655 2_655 ? O3 Be8 Al4 137.9(3) . 2_655 ? Al4 Be8 Al4 71.0(5) 1_545 2_655 ? Al4 Be8 Al4 71.0(5) 3 2_655 ? O6 Al4 O6 83.3(3) 3_565 2_665 ? O6 Al4 O8 96.40(18) 3_565 3_565 ? O6 Al4 O8 179.7(2) 2_665 3_565 ? O6 Al4 O8 179.7(2) 3_565 1_455 ? O6 Al4 O8 96.39(18) 2_665 1_455 ? O8 Al4 O8 83.9(3) 3_565 1_455 ? O6 Al4 O7 83.9(2) 3_565 . ? O6 Al4 O7 83.9(2) 2_665 . ? O8 Al4 O7 95.9(2) 3_565 . ? O8 Al4 O7 95.9(2) 1_455 . ? O6 Al4 O5 95.3(2) 3_565 1_565 ? O6 Al4 O5 95.3(2) 2_665 1_565 ? O8 Al4 O5 84.8(2) 3_565 1_565 ? O8 Al4 O5 84.8(2) 1_455 1_565 ? O7 Al4 O5 179.0(4) . 1_565 ? O6 Al4 Be8 41.69(15) 3_565 1_565 ? O6 Al4 Be8 41.69(14) 2_665 1_565 ? O8 Al4 Be8 138.01(14) 3_565 1_565 ? O8 Al4 Be8 138.01(14) 1_455 1_565 ? O7 Al4 Be8 79.9(4) . 1_565 ? O5 Al4 Be8 99.0(4) 1_565 1_565 ? O6 Al4 Al4 85.11(14) 3_565 3_565 ? O6 Al4 Al4 41.41(12) 2_665 3_565 ? O8 Al4 Al4 138.45(12) 3_565 3_565 ? O8 Al4 Al4 94.59(14) 1_455 3_565 ? O7 Al4 Al4 42.77(18) . 3_565 ? O5 Al4 Al4 136.52(16) 1_565 3_565 ? Be8 Al4 Al4 54.5(2) 1_565 3_565 ? O6 Al4 Al4 41.41(12) 3_565 2_665 ? O6 Al4 Al4 85.11(14) 2_665 2_665 ? O8 Al4 Al4 94.59(14) 3_565 2_665 ? O8 Al4 Al4 138.45(12) 1_455 2_665 ? O7 Al4 Al4 42.77(18) . 2_665 ? O5 Al4 Al4 136.52(16) 1_565 2_665 ? Be8 Al4 Al4 54.5(2) 1_565 2_665 ? Al4 Al4 Al4 60.0 3_565 2_665 ? O6 Al4 Al5 138.12(15) 3_565 1_455 ? O6 Al4 Al5 138.12(15) 2_665 1_455 ? O8 Al4 Al5 42.15(13) 3_565 1_455 ? O8 Al4 Al5 42.15(13) 1_455 1_455 ? O7 Al4 Al5 93.4(3) . 1_455 ? O5 Al4 Al5 87.7(2) 1_565 1_455 ? Be8 Al4 Al5 173.3(3) 1_565 1_455 ? Al4 Al4 Al5 120.12(7) 3_565 1_455 ? Al4 Al4 Al5 120.12(7) 2_665 1_455 ? O6 Al4 Al4 138.59(12) 3_565 2_565 ? O6 Al4 Al4 94.89(14) 2_665 2_565 ? O8 Al4 Al4 85.41(14) 3_565 2_565 ? O8 Al4 Al4 41.55(12) 1_455 2_565 ? O7 Al4 Al4 137.23(18) . 2_565 ? O5 Al4 Al4 43.48(16) 1_565 2_565 ? Be8 Al4 Al4 125.5(2) 1_565 2_565 ? Al4 Al4 Al4 120.0 3_565 2_565 ? Al4 Al4 Al4 180.00(4) 2_665 2_565 ? Al5 Al4 Al4 59.88(7) 1_455 2_565 ? O6 Al4 Al4 94.89(14) 3_565 3_455 ? O6 Al4 Al4 138.59(12) 2_665 3_455 ? O8 Al4 Al4 41.55(12) 3_565 3_455 ? O8 Al4 Al4 85.42(14) 1_455 3_455 ? O7 Al4 Al4 137.23(18) . 3_455 ? O5 Al4 Al4 43.48(16) 1_565 3_455 ? Be8 Al4 Al4 125.5(2) 1_565 3_455 ? Al4 Al4 Al4 179.998(2) 3_565 3_455 ? Al4 Al4 Al4 120.000(1) 2_665 3_455 ? Al5 Al4 Al4 59.88(7) 1_455 3_455 ? Al4 Al4 Al4 60.000(1) 2_565 3_455 ? O2 Al5 O2 82.8(3) 6_655 5 ? O2 Al5 O2 82.8(3) 6_655 4_665 ? O2 Al5 O2 82.8(3) 5 4_665 ? O2 Al5 O8 96.96(15) 6_655 3_665 ? O2 Al5 O8 179.7(3) 5 3_665 ? O2 Al5 O8 96.96(15) 4_665 3_665 ? O2 Al5 O8 96.96(15) 6_655 2_655 ? O2 Al5 O8 96.96(15) 5 2_655 ? O2 Al5 O8 179.7(3) 4_665 2_655 ? O8 Al5 O8 83.2(3) 3_665 2_655 ? O2 Al5 O8 179.7(3) 6_655 . ? O2 Al5 O8 96.96(15) 5 . ? O2 Al5 O8 96.96(15) 4_665 . ? O8 Al5 O8 83.2(3) 3_665 . ? O8 Al5 O8 83.2(3) 2_655 . ? O2 Al5 Al4 138.35(12) 6_655 1_655 ? O2 Al5 Al4 138.35(12) 5 1_655 ? O2 Al5 Al4 94.78(17) 4_665 1_655 ? O8 Al5 Al4 41.82(13) 3_665 1_655 ? O8 Al5 Al4 85.5(2) 2_655 1_655 ? O8 Al5 Al4 41.82(13) . 1_655 ? O2 Al5 Al4 138.35(12) 6_655 2_665 ? O2 Al5 Al4 94.78(17) 5 2_665 ? O2 Al5 Al4 138.35(12) 4_665 2_665 ? O8 Al5 Al4 85.5(2) 3_665 2_665 ? O8 Al5 Al4 41.82(13) 2_655 2_665 ? O8 Al5 Al4 41.82(13) . 2_665 ? Al4 Al5 Al4 60.23(14) 1_655 2_665 ? O2 Al5 Al4 94.78(17) 6_655 3 ? O2 Al5 Al4 138.35(12) 5 3 ? O2 Al5 Al4 138.35(12) 4_665 3 ? O8 Al5 Al4 41.82(13) 3_665 3 ? O8 Al5 Al4 41.82(13) 2_655 3 ? O8 Al5 Al4 85.5(2) . 3 ? Al4 Al5 Al4 60.23(14) 1_655 3 ? Al4 Al5 Al4 60.23(14) 2_665 3 ? O2 Al5 Al1 41.60(13) 6_655 4_664 ? O2 Al5 Al1 41.60(13) 5 4_664 ? O2 Al5 Al1 84.7(2) 4_665 4_664 ? O8 Al5 Al1 138.22(12) 3_665 4_664 ? O8 Al5 Al1 95.01(15) 2_655 4_664 ? O8 Al5 Al1 138.22(12) . 4_664 ? Al4 Al5 Al1 179.51(15) 1_655 4_664 ? Al4 Al5 Al1 120.17(4) 2_665 4_664 ? Al4 Al5 Al1 120.17(4) 3 4_664 ? O2 Al5 Al1 41.60(13) 6_655 5_554 ? O2 Al5 Al1 84.7(2) 5 5_554 ? O2 Al5 Al1 41.60(13) 4_665 5_554 ? O8 Al5 Al1 95.02(15) 3_665 5_554 ? O8 Al5 Al1 138.22(12) 2_655 5_554 ? O8 Al5 Al1 138.22(12) . 5_554 ? Al4 Al5 Al1 120.17(4) 1_655 5_554 ? Al4 Al5 Al1 179.51(15) 2_665 5_554 ? Al4 Al5 Al1 120.17(4) 3 5_554 ? Al1 Al5 Al1 59.42(12) 4_664 5_554 ? O2 Al5 Al1 84.7(2) 6_655 6_654 ? O2 Al5 Al1 41.60(13) 5 6_654 ? O2 Al5 Al1 41.60(13) 4_665 6_654 ? O8 Al5 Al1 138.22(12) 3_665 6_654 ? O8 Al5 Al1 138.22(12) 2_655 6_654 ? O8 Al5 Al1 95.02(15) . 6_654 ? Al4 Al5 Al1 120.17(4) 1_655 6_654 ? Al4 Al5 Al1 120.17(4) 2_665 6_654 ? Al4 Al5 Al1 179.51(15) 3 6_654 ? Al1 Al5 Al1 59.42(12) 4_664 6_654 ? Al1 Al5 Al1 59.42(12) 5_554 6_654 ? O7 Mg6 O2 107.95(17) 1_545 4 ? O7 Mg6 O2 107.95(17) 1_545 6_655 ? O2 Mg6 O2 110.94(16) 4 6_655 ? O7 Mg6 O2 107.96(17) 1_545 5_545 ? O2 Mg6 O2 110.94(16) 4 5_545 ? O2 Mg6 O2 110.94(16) 6_655 5_545 ? O7 Mg6 Al1 121.32(5) 1_545 6_544 ? O2 Mg6 Al1 30.29(9) 4 6_544 ? O2 Mg6 Al1 80.72(10) 6_655 6_544 ? O2 Mg6 Al1 122.96(17) 5_545 6_544 ? O7 Mg6 Al1 121.32(5) 1_545 5_444 ? O2 Mg6 Al1 30.29(9) 4 5_444 ? O2 Mg6 Al1 122.96(17) 6_655 5_444 ? O2 Mg6 Al1 80.72(10) 5_545 5_444 ? Al1 Mg6 Al1 50.68(7) 6_544 5_444 ? O7 Mg6 Al1 121.32(5) 1_545 4_664 ? O2 Mg6 Al1 80.72(10) 4 4_664 ? O2 Mg6 Al1 30.29(9) 6_655 4_664 ? O2 Mg6 Al1 122.96(17) 5_545 4_664 ? Al1 Mg6 Al1 50.45(7) 6_544 4_664 ? Al1 Mg6 Al1 95.43(7) 5_444 4_664 ? O7 Mg6 Al1 121.32(5) 1_545 5_554 ? O2 Mg6 Al1 122.96(17) 4 5_554 ? O2 Mg6 Al1 30.29(9) 6_655 5_554 ? O2 Mg6 Al1 80.72(10) 5_545 5_554 ? Al1 Mg6 Al1 95.43(7) 6_544 5_554 ? Al1 Mg6 Al1 117.35(10) 5_444 5_554 ? Al1 Mg6 Al1 50.68(7) 4_664 5_554 ? O7 Mg6 Al1 121.33(5) 1_545 4_654 ? O2 Mg6 Al1 80.72(10) 4 4_654 ? O2 Mg6 Al1 122.96(17) 6_655 4_654 ? O2 Mg6 Al1 30.29(9) 5_545 4_654 ? Al1 Mg6 Al1 95.43(7) 6_544 4_654 ? Al1 Mg6 Al1 50.45(7) 5_444 4_654 ? Al1 Mg6 Al1 117.35(10) 4_664 4_654 ? Al1 Mg6 Al1 95.43(7) 5_554 4_654 ? O7 Mg6 Al1 121.33(5) 1_545 6_644 ? O2 Mg6 Al1 122.96(17) 4 6_644 ? O2 Mg6 Al1 80.72(10) 6_655 6_644 ? O2 Mg6 Al1 30.29(9) 5_545 6_644 ? Al1 Mg6 Al1 117.35(10) 6_544 6_644 ? Al1 Mg6 Al1 95.43(7) 5_444 6_644 ? Al1 Mg6 Al1 95.43(7) 4_664 6_644 ? Al1 Mg6 Al1 50.45(7) 5_554 6_644 ? Al1 Mg6 Al1 50.68(7) 4_654 6_644 ? O7 Mg6 Al5 79.19(8) 1_545 1_445 ? O2 Mg6 Al5 28.76(17) 4 1_445 ? O2 Mg6 Al5 121.669(19) 6_655 1_445 ? O2 Mg6 Al5 121.67(2) 5_545 1_445 ? Al1 Mg6 Al5 51.05(8) 6_544 1_445 ? Al1 Mg6 Al5 51.05(8) 5_444 1_445 ? Al1 Mg6 Al5 95.53(5) 4_664 1_445 ? Al1 Mg6 Al5 145.55(6) 5_554 1_445 ? Al1 Mg6 Al5 95.53(5) 4_654 1_445 ? Al1 Mg6 Al5 145.55(6) 6_644 1_445 ? O7 Mg6 Al5 79.19(8) 1_545 . ? O2 Mg6 Al5 121.669(19) 4 . ? O2 Mg6 Al5 28.76(17) 6_655 . ? O2 Mg6 Al5 121.67(2) 5_545 . ? Al1 Mg6 Al5 95.53(5) 6_544 . ? Al1 Mg6 Al5 145.55(6) 5_444 . ? Al1 Mg6 Al5 51.05(8) 4_664 . ? Al1 Mg6 Al5 51.05(8) 5_554 . ? Al1 Mg6 Al5 145.55(6) 4_654 . ? Al1 Mg6 Al5 95.53(5) 6_644 . ? Al5 Mg6 Al5 116.57(5) 1_445 . ? O8 Mg7 O8 108.77(17) 2_655 1_445 ? O8 Mg7 O8 108.77(17) 2_655 3_565 ? O8 Mg7 O8 108.77(17) 1_445 3_565 ? O8 Mg7 O1 110.16(16) 2_655 4_554 ? O8 Mg7 O1 110.16(16) 1_445 4_554 ? O8 Mg7 O1 110.16(16) 3_565 4_554 ? O8 Mg7 Al5 29.98(17) 2_655 . ? O8 Mg7 Al5 121.42(3) 1_445 . ? O8 Mg7 Al5 121.42(3) 3_565 . ? O1 Mg7 Al5 80.18(10) 4_554 . ? O8 Mg7 Al5 121.42(3) 2_655 1_455 ? O8 Mg7 Al5 121.42(3) 1_445 1_455 ? O8 Mg7 Al5 29.98(17) 3_565 1_455 ? O1 Mg7 Al5 80.18(10) 4_554 1_455 ? Al5 Mg7 Al5 117.15(6) . 1_455 ? O8 Mg7 Al5 121.42(3) 2_655 1_445 ? O8 Mg7 Al5 29.98(17) 1_445 1_445 ? O8 Mg7 Al5 121.42(3) 3_565 1_445 ? O1 Mg7 Al5 80.18(10) 4_554 1_445 ? Al5 Mg7 Al5 117.15(6) . 1_445 ? Al5 Mg7 Al5 117.15(6) 1_455 1_445 ? O8 Mg7 Al4 79.46(10) 2_655 . ? O8 Mg7 Al4 120.83(18) 1_445 . ? O8 Mg7 Al4 29.32(8) 3_565 . ? O1 Mg7 Al4 121.64(6) 4_554 . ? Al5 Mg7 Al4 95.00(7) . . ? Al5 Mg7 Al4 50.51(9) 1_455 . ? Al5 Mg7 Al4 144.79(9) 1_445 . ? O8 Mg7 Al4 29.32(8) 2_655 2_665 ? O8 Mg7 Al4 120.83(18) 1_445 2_665 ? O8 Mg7 Al4 79.46(10) 3_565 2_665 ? O1 Mg7 Al4 121.64(6) 4_554 2_665 ? Al5 Mg7 Al4 50.51(9) . 2_665 ? Al5 Mg7 Al4 95.00(7) 1_455 2_665 ? Al5 Mg7 Al4 144.79(9) 1_445 2_665 ? Al4 Mg7 Al4 50.14(8) . 2_665 ? O8 Mg7 Al4 120.82(18) 2_655 3_455 ? O8 Mg7 Al4 79.46(10) 1_445 3_455 ? O8 Mg7 Al4 29.32(8) 3_565 3_455 ? O1 Mg7 Al4 121.64(6) 4_554 3_455 ? Al5 Mg7 Al4 144.79(9) . 3_455 ? Al5 Mg7 Al4 50.51(9) 1_455 3_455 ? Al5 Mg7 Al4 95.00(7) 1_445 3_455 ? Al4 Mg7 Al4 50.63(8) . 3_455 ? Al4 Mg7 Al4 95.01(8) 2_665 3_455 ? O8 Mg7 Al4 120.83(18) 2_655 2 ? O8 Mg7 Al4 29.32(8) 1_445 2 ? O8 Mg7 Al4 79.46(10) 3_565 2 ? O1 Mg7 Al4 121.64(6) 4_554 2 ? Al5 Mg7 Al4 144.79(9) . 2 ? Al5 Mg7 Al4 95.00(7) 1_455 2 ? Al5 Mg7 Al4 50.51(9) 1_445 2 ? Al4 Mg7 Al4 95.01(8) . 2 ? Al4 Mg7 Al4 116.73(12) 2_665 2 ? Al4 Mg7 Al4 50.14(8) 3_455 2 ? O8 Mg7 Al4 29.32(8) 2_655 3 ? O8 Mg7 Al4 79.46(10) 1_445 3 ? O8 Mg7 Al4 120.83(18) 3_565 3 ? O1 Mg7 Al4 121.64(6) 4_554 3 ? Al5 Mg7 Al4 50.51(9) . 3 ? Al5 Mg7 Al4 144.79(9) 1_455 3 ? Al5 Mg7 Al4 95.00(6) 1_445 3 ? Al4 Mg7 Al4 95.01(8) . 3 ? Al4 Mg7 Al4 50.63(8) 2_665 3 ? Al4 Mg7 Al4 116.73(12) 3_455 3 ? Al4 Mg7 Al4 95.01(8) 2 3 ? Al1 O1 Al1 97.4(4) 2_655 1_445 ? Al1 O1 Al1 97.4(4) 2_655 3_565 ? Al1 O1 Al1 97.4(4) 1_445 3_565 ? Al1 O1 Zn7 119.8(3) 2_655 4 ? Al1 O1 Zn7 119.8(3) 1_445 4 ? Al1 O1 Zn7 119.8(3) 3_565 4 ? Al1 O1 Mg7 119.8(3) 2_655 4 ? Al1 O1 Mg7 119.8(3) 1_445 4 ? Al1 O1 Mg7 119.8(3) 3_565 4 ? Zn7 O1 Mg7 0.000(1) 4 4 ? Al5 O2 Al1 97.6(2) 4_664 3_564 ? Al5 O2 Al1 97.6(2) 4_664 2_664 ? Al1 O2 Al1 95.4(2) 3_564 2_664 ? Al5 O2 Sn6 121.9(3) 4_664 4_554 ? Al1 O2 Sn6 119.34(19) 3_564 4_554 ? Al1 O2 Sn6 119.34(19) 2_664 4_554 ? Al5 O2 Mg6 121.9(3) 4_664 4_554 ? Al1 O2 Mg6 119.34(19) 3_564 4_554 ? Al1 O2 Mg6 119.34(19) 2_664 4_554 ? Sn6 O2 Mg6 0.00(14) 4_554 4_554 ? Al5 O2 Fe6 121.9(3) 4_664 4_554 ? Al1 O2 Fe6 119.34(19) 3_564 4_554 ? Al1 O2 Fe6 119.34(19) 2_664 4_554 ? Sn6 O2 Fe6 0.00(14) 4_554 4_554 ? Mg6 O2 Fe6 0.00(14) 4_554 4_554 ? Be8 O3 Al1 121.0(2) . 1_545 ? Be8 O3 Al1 121.0(2) . 3 ? Al1 O3 Al1 95.9(3) 1_545 3 ? Be8 O3 Al1 121.0(2) . 2_655 ? Al1 O3 Al1 95.9(3) 1_545 2_655 ? Al1 O3 Al1 95.9(3) 3 2_655 ? Al3 O4 Al1 124.27(19) . 2_765 ? Al3 O4 Al1 124.27(19) . . ? Al1 O4 Al1 94.5(2) 2_765 . ? Al3 O4 Mg2 117.3(3) . 1_665 ? Al1 O4 Mg2 94.5(2) 2_765 1_665 ? Al1 O4 Mg2 94.5(2) . 1_665 ? Al3 O4 Fe2 117.3(3) . 1_665 ? Al1 O4 Fe2 94.5(2) 2_765 1_665 ? Al1 O4 Fe2 94.5(2) . 1_665 ? Mg2 O4 Fe2 0.00(14) 1_665 1_665 ? Al3 O5 Al4 123.1(2) 1_445 3_445 ? Al3 O5 Al4 123.1(2) 1_445 1_545 ? Al4 O5 Al4 93.0(3) 3_445 1_545 ? Al3 O5 Al4 123.1(2) 1_445 2 ? Al4 O5 Al4 93.0(3) 3_445 2 ? Al4 O5 Al4 93.0(3) 1_545 2 ? Be8 O6 Al4 87.6(5) 1_565 3_565 ? Be8 O6 Al4 87.6(5) 1_565 2_665 ? Al4 O6 Al4 97.2(2) 3_565 2_665 ? Be8 O6 Mg2 128.2(7) 1_565 1_665 ? Al4 O6 Mg2 122.98(17) 3_565 1_665 ? Al4 O6 Mg2 122.98(17) 2_665 1_665 ? Be8 O6 Fe2 128.2(7) 1_565 1_665 ? Al4 O6 Fe2 122.98(17) 3_565 1_665 ? Al4 O6 Fe2 122.98(17) 2_665 1_665 ? Mg2 O6 Fe2 0.00(19) 1_665 1_665 ? Sn6 O7 Fe6 0.0 1_565 1_565 ? Sn6 O7 Mg6 0.0 1_565 1_565 ? Fe6 O7 Mg6 0.0 1_565 1_565 ? Sn6 O7 Al4 122.0(3) 1_565 . ? Fe6 O7 Al4 122.0(3) 1_565 . ? Mg6 O7 Al4 122.0(3) 1_565 . ? Sn6 O7 Al4 122.0(3) 1_565 3_565 ? Fe6 O7 Al4 122.0(3) 1_565 3_565 ? Mg6 O7 Al4 122.0(3) 1_565 3_565 ? Al4 O7 Al4 94.5(4) . 3_565 ? Sn6 O7 Al4 122.0(3) 1_565 2_665 ? Fe6 O7 Al4 122.0(3) 1_565 2_665 ? Mg6 O7 Al4 122.0(3) 1_565 2_665 ? Al4 O7 Al4 94.5(4) . 2_665 ? Al4 O7 Al4 94.5(4) 3_565 2_665 ? Al4 O8 Al4 96.9(2) 2_665 1_655 ? Al4 O8 Al5 96.03(19) 2_665 . ? Al4 O8 Al5 96.03(19) 1_655 . ? Al4 O8 Zn7 121.02(17) 2_665 1_665 ? Al4 O8 Zn7 121.02(17) 1_655 1_665 ? Al5 O8 Zn7 119.9(3) . 1_665 ? Al4 O8 Mg7 121.02(17) 2_665 1_665 ? Al4 O8 Mg7 121.02(17) 1_655 1_665 ? Al5 O8 Mg7 119.9(3) . 1_665 ? Zn7 O8 Mg7 0.00(19) 1_665 1_665 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 30.49 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.987 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.162