data_t3 _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_mineral Schorl _chemical_formula_sum 'H3.34 Al6.79 B3 Ca0.02 F0.28 Fe2.01 K0.01 Mg0.18 Mn0.05 Na0.65 O30.72 Si5.87 Ti0.04 Zn0.05' _chemical_formula_weight 1021.86 _chemical_compound_source 'Cruzeiro mine, Minas Gerais, Brazil' 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' 'B' 'B' 0.0013 0.0007 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 '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' 'Mg' 'Mg' 0.0486 0.0363 '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' 'K' 'K' 0.2009 0.2494 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 160 _space_group_name_H-M_alt 'R 3 m :H' _space_group_name_Hall 'R 3 -2"' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_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 15.9801(2) _cell_length_b 15.9801(2) _cell_length_c 7.15770(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1582.93(5) _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_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.216 _exptl_crystal_F_000 1509 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 2.292 _shelx_estimated_absorpt_T_min 0.657 _shelx_estimated_absorpt_T_max 0.657 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6758 _exptl_absorpt_correction_T_max 0.7473 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Bruker KAPPA APEX-II' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7626 _diffrn_reflns_av_unetI/netI 0.0196 _diffrn_reflns_av_R_equivalents 0.0174 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.549 _diffrn_reflns_theta_max 36.917 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 1565 _reflns_number_gt 1558 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.986 _reflns_Friedel_fraction_max 0.958 _reflns_Friedel_fraction_full 0.997 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.1359P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0032(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.021(17) _chemical_absolute_configuration ? _refine_ls_number_reflns 1565 _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0160 _refine_ls_R_factor_gt 0.0159 _refine_ls_wR_factor_ref 0.0394 _refine_ls_wR_factor_gt 0.0392 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.000 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Na Na 0.0000 0.0000 0.2283(4) 0.0244(8) Uani 0.647(10) 6 d S T P . . Ca Ca 0.0000 0.0000 0.2283(4) 0.0244(8) Uani 0.0176 6 d S T P . . K K 0.0000 0.0000 0.2283(4) 0.0244(8) Uani 0.0122 6 d S T P . . AlY Al 0.12476(3) 0.06238(2) 0.62790(8) 0.00854(10) Uani 0.391(5) 2 d S T P . . FeY Fe 0.12476(3) 0.06238(2) 0.62790(8) 0.00854(10) Uani 0.562(5) 2 d S T P . . TiY Ti 0.12476(3) 0.06238(2) 0.62790(8) 0.00854(10) Uani 0.0129 2 d S T P . . MnY Mn 0.12476(3) 0.06238(2) 0.62790(8) 0.00854(10) Uani 0.018 2 d S T P . . ZnY Zn 0.12476(3) 0.06238(2) 0.62790(8) 0.00854(10) Uani 0.0169 2 d S T P . . AlZ Al 0.29854(3) 0.26169(3) 0.61082(8) 0.00571(11) Uani 0.932(3) 1 d . . P . . FeZ Fe 0.29854(3) 0.26169(3) 0.61082(8) 0.00571(11) Uani 0.038(3) 1 d . . P . . MgZ Mg 0.29854(3) 0.26169(3) 0.61082(8) 0.00571(11) Uani 0.0301 1 d . . P . . B B 0.11019(7) 0.22038(15) 0.4551(3) 0.0070(3) Uani 1 2 d S T P . . Si Si 0.19196(2) 0.18998(3) 0.0000 0.00515(9) Uani 0.9789 1 d . . P . . Al Al 0.19196(2) 0.18998(3) 0.0000 0.00515(9) Uani 0.0211 1 d . . P . . O1 O 0.0000 0.0000 0.7813(5) 0.0343(8) Uani 0.7201 6 d S T P . . F1 F 0.0000 0.0000 0.7813(5) 0.0343(8) Uani 0.28 6 d S T P . . O2 O 0.06170(5) 0.12340(11) 0.4859(2) 0.0153(3) Uani 1 2 d S T P . . O3 O 0.26830(12) 0.13415(6) 0.5095(2) 0.0121(3) Uani 1 2 d S T P . . H3 H 0.268(2) 0.1341(12) 0.389(5) 0.018 Uiso 1 2 d S U P . . O4 O 0.09322(5) 0.18644(11) 0.0683(2) 0.0099(2) Uani 1 2 d S T P . . O5 O 0.18710(11) 0.09355(6) 0.0913(2) 0.0102(2) Uani 1 2 d S T P . . O6 O 0.19793(7) 0.18757(7) 0.77571(15) 0.00864(17) Uani 1 1 d . . . . . O7 O 0.28511(7) 0.28568(7) 0.07932(14) 0.00805(17) Uani 1 1 d . . . . . O8 O 0.20980(7) 0.27062(8) 0.44085(15) 0.00931(18) 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 Na 0.0242(10) 0.0242(10) 0.0247(14) 0.000 0.000 0.0121(5) Ca 0.0242(10) 0.0242(10) 0.0247(14) 0.000 0.000 0.0121(5) K 0.0242(10) 0.0242(10) 0.0247(14) 0.000 0.000 0.0121(5) AlY 0.00855(17) 0.00587(13) 0.01209(17) -0.00123(5) -0.00245(10) 0.00428(9) FeY 0.00855(17) 0.00587(13) 0.01209(17) -0.00123(5) -0.00245(10) 0.00428(9) TiY 0.00855(17) 0.00587(13) 0.01209(17) -0.00123(5) -0.00245(10) 0.00428(9) MnY 0.00855(17) 0.00587(13) 0.01209(17) -0.00123(5) -0.00245(10) 0.00428(9) ZnY 0.00855(17) 0.00587(13) 0.01209(17) -0.00123(5) -0.00245(10) 0.00428(9) AlZ 0.00545(17) 0.00583(18) 0.00575(16) 0.00038(11) 0.00008(11) 0.00274(13) FeZ 0.00545(17) 0.00583(18) 0.00575(16) 0.00038(11) 0.00008(11) 0.00274(13) MgZ 0.00545(17) 0.00583(18) 0.00575(16) 0.00038(11) 0.00008(11) 0.00274(13) B 0.0070(6) 0.0059(8) 0.0077(7) 0.0003(5) 0.0002(3) 0.0030(4) Si 0.00487(16) 0.00461(15) 0.00594(14) -0.00042(10) -0.00027(11) 0.00235(12) Al 0.00487(16) 0.00461(15) 0.00594(14) -0.00042(10) -0.00027(11) 0.00235(12) O1 0.0455(14) 0.0455(14) 0.0120(12) 0.000 0.000 0.0227(7) F1 0.0455(14) 0.0455(14) 0.0120(12) 0.000 0.000 0.0227(7) O2 0.0217(6) 0.0065(6) 0.0126(7) 0.0008(4) 0.0004(2) 0.0033(3) O3 0.0210(7) 0.0116(4) 0.0068(5) 0.0005(2) 0.0011(5) 0.0105(4) O4 0.0077(4) 0.0147(6) 0.0096(5) -0.0011(5) -0.0005(2) 0.0074(3) O5 0.0159(7) 0.0078(4) 0.0096(5) 0.0006(2) 0.0012(4) 0.0080(3) O6 0.0085(4) 0.0104(4) 0.0063(4) -0.0006(3) -0.0003(3) 0.0042(3) O7 0.0073(4) 0.0070(4) 0.0077(4) -0.0009(3) -0.0007(3) 0.0020(3) O8 0.0064(4) 0.0110(4) 0.0112(4) 0.0027(3) 0.0005(3) 0.0048(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 Na O2 2.513(3) 3 ? Na O2 2.513(3) . ? Na O2 2.513(3) 2 ? Na O5 2.7688(18) . ? Na O5 2.7688(18) 3 ? Na O5 2.7688(18) 2 ? Na O4 2.8228(19) 2 ? Na O4 2.8229(19) . ? Na O4 2.8229(19) 3 ? Na ZnY 3.341(3) 2 ? Na MnY 3.341(3) 2 ? Na AlY 3.341(3) 2 ? AlY O2 1.9954(11) 3 ? AlY O2 1.9954(11) . ? AlY O6 2.0370(11) 6 ? AlY O6 2.0371(11) . ? AlY O1 2.0461(19) . ? AlY O3 2.1597(17) . ? AlY ZnY 2.9904(6) 3 ? AlY MnY 2.9904(6) 3 ? AlY TiY 2.9904(6) 3 ? AlY AlY 2.9904(6) 3 ? AlY ZnY 2.9904(6) 2 ? AlZ O6 1.8646(11) . ? AlZ O7 1.8818(10) 8 ? AlZ O8 1.8856(10) 8 ? AlZ O8 1.9271(11) . ? AlZ O7 1.9600(10) 15 ? AlZ O3 1.9821(8) . ? AlZ MgZ 2.9397(4) 15_554 ? AlZ FeZ 2.9397(4) 15_554 ? AlZ AlZ 2.9397(4) 15_554 ? AlZ AlZ 2.9398(4) 8 ? AlZ FeZ 2.9398(4) 8 ? AlZ MgZ 2.9398(4) 8 ? B O2 1.360(3) . ? B O8 1.3823(15) 5 ? B O8 1.3823(15) . ? Si O6 1.6098(11) 1_554 ? Si O7 1.6126(10) . ? Si O4 1.6256(6) . ? Si O5 1.6394(7) . ? Si MgZ 3.1658(5) 1_554 ? Si MgZ 3.1755(5) 15_554 ? Si MgZ 3.1996(5) 8_554 ? O1 ZnY 2.0461(18) 3 ? O1 MnY 2.0461(18) 3 ? O1 TiY 2.0461(18) 3 ? O1 FeY 2.0461(18) 3 ? O1 AlY 2.0461(18) 3 ? O1 ZnY 2.0461(18) 2 ? O1 MnY 2.0461(18) 2 ? O1 AlY 2.0461(18) 2 ? O1 TiY 2.0461(18) 2 ? O1 FeY 2.0461(18) 2 ? O2 ZnY 1.9954(11) 2 ? O2 MnY 1.9954(11) 2 ? O2 TiY 1.9954(11) 2 ? O2 FeY 1.9954(11) 2 ? O2 AlY 1.9954(11) 2 ? O3 MgZ 1.9820(8) 6 ? O3 FeZ 1.9820(8) 6 ? O3 AlZ 1.9820(8) 6 ? O3 H3 0.86(3) . ? O4 Al 1.6257(6) 5 ? O4 Si 1.6257(6) 5 ? O5 Al 1.6394(7) 6 ? O5 Si 1.6394(7) 6 ? O6 Al 1.6098(11) 1_556 ? O6 Si 1.6098(11) 1_556 ? O7 MgZ 1.8818(10) 15_554 ? O7 FeZ 1.8818(10) 15_554 ? O7 AlZ 1.8818(10) 15_554 ? O7 AlZ 1.9600(10) 8_554 ? O7 FeZ 1.9600(10) 8_554 ? O7 MgZ 1.9600(10) 8_554 ? O8 MgZ 1.8856(10) 15_554 ? O8 FeZ 1.8856(10) 15_554 ? O8 AlZ 1.8856(10) 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 Na O2 72.09(10) 3 . ? O2 Na O2 72.09(10) 3 2 ? O2 Na O2 72.09(10) . 2 ? O2 Na O5 86.68(4) 3 . ? O2 Na O5 86.68(4) . . ? O2 Na O5 153.54(11) 2 . ? O2 Na O5 86.68(4) 3 3 ? O2 Na O5 153.54(11) . 3 ? O2 Na O5 86.68(4) 2 3 ? O5 Na O5 108.17(7) . 3 ? O2 Na O5 153.54(11) 3 2 ? O2 Na O5 86.68(4) . 2 ? O2 Na O5 86.68(4) 2 2 ? O5 Na O5 108.17(7) . 2 ? O5 Na O5 108.17(7) 3 2 ? O2 Na O4 127.45(4) 3 2 ? O2 Na O4 127.46(4) . 2 ? O2 Na O4 71.13(5) 2 2 ? O5 Na O4 135.33(12) . 2 ? O5 Na O4 55.18(3) 3 2 ? O5 Na O4 55.18(3) 2 2 ? O2 Na O4 127.45(4) 3 . ? O2 Na O4 71.13(5) . . ? O2 Na O4 127.45(4) 2 . ? O5 Na O4 55.18(3) . . ? O5 Na O4 135.33(12) 3 . ? O5 Na O4 55.18(3) 2 . ? O4 Na O4 104.67(7) 2 . ? O2 Na O4 71.13(5) 3 3 ? O2 Na O4 127.45(4) . 3 ? O2 Na O4 127.46(4) 2 3 ? O5 Na O4 55.18(3) . 3 ? O5 Na O4 55.18(3) 3 3 ? O5 Na O4 135.33(12) 2 3 ? O4 Na O4 104.67(7) 2 3 ? O4 Na O4 104.67(7) . 3 ? O2 Na ZnY 73.92(8) 3 2 ? O2 Na ZnY 36.51(4) . 2 ? O2 Na ZnY 36.51(4) 2 2 ? O5 Na ZnY 123.01(6) . 2 ? O5 Na ZnY 123.01(6) 3 2 ? O5 Na ZnY 79.63(4) 2 2 ? O4 Na ZnY 96.38(4) 2 2 ? O4 Na ZnY 96.38(4) . 2 ? O4 Na ZnY 145.04(9) 3 2 ? O2 Na MnY 73.92(8) 3 2 ? O2 Na MnY 36.51(4) . 2 ? O2 Na MnY 36.51(4) 2 2 ? O5 Na MnY 123.01(6) . 2 ? O5 Na MnY 123.01(6) 3 2 ? O5 Na MnY 79.63(4) 2 2 ? O4 Na MnY 96.38(4) 2 2 ? O4 Na MnY 96.38(4) . 2 ? O4 Na MnY 145.04(9) 3 2 ? ZnY Na MnY 0.000(12) 2 2 ? O2 Na AlY 73.92(8) 3 2 ? O2 Na AlY 36.51(4) . 2 ? O2 Na AlY 36.51(4) 2 2 ? O5 Na AlY 123.01(6) . 2 ? O5 Na AlY 123.01(6) 3 2 ? O5 Na AlY 79.63(4) 2 2 ? O4 Na AlY 96.38(4) 2 2 ? O4 Na AlY 96.38(4) . 2 ? O4 Na AlY 145.04(9) 3 2 ? ZnY Na AlY 0.000(12) 2 2 ? MnY Na AlY 0.000(12) 2 2 ? O2 AlY O2 95.67(9) 3 . ? O2 AlY O6 88.10(5) 3 6 ? O2 AlY O6 175.63(5) . 6 ? O2 AlY O6 175.64(5) 3 . ? O2 AlY O6 88.09(5) . . ? O6 AlY O6 88.07(6) 6 . ? O2 AlY O1 84.51(6) 3 . ? O2 AlY O1 84.51(6) . . ? O6 AlY O1 98.09(7) 6 . ? O6 AlY O1 98.09(7) . . ? O2 AlY O3 101.68(5) 3 . ? O2 AlY O3 101.68(5) . . ? O6 AlY O3 75.32(4) 6 . ? O6 AlY O3 75.32(4) . . ? O1 AlY O3 170.65(9) . . ? O2 AlY ZnY 41.47(4) 3 3 ? O2 AlY ZnY 89.53(4) . 3 ? O6 AlY ZnY 94.76(3) 6 3 ? O6 AlY ZnY 141.08(3) . 3 ? O1 AlY ZnY 43.05(6) . 3 ? O3 AlY ZnY 142.81(2) . 3 ? O2 AlY MnY 41.47(4) 3 3 ? O2 AlY MnY 89.53(4) . 3 ? O6 AlY MnY 94.76(3) 6 3 ? O6 AlY MnY 141.08(3) . 3 ? O1 AlY MnY 43.05(6) . 3 ? O3 AlY MnY 142.81(2) . 3 ? ZnY AlY MnY 0.00(2) 3 3 ? O2 AlY TiY 41.47(4) 3 3 ? O2 AlY TiY 89.53(4) . 3 ? O6 AlY TiY 94.76(3) 6 3 ? O6 AlY TiY 141.08(3) . 3 ? O1 AlY TiY 43.05(6) . 3 ? O3 AlY TiY 142.81(2) . 3 ? ZnY AlY TiY 0.00(2) 3 3 ? MnY AlY TiY 0.00(2) 3 3 ? O2 AlY AlY 41.47(4) 3 3 ? O2 AlY AlY 89.53(4) . 3 ? O6 AlY AlY 94.76(3) 6 3 ? O6 AlY AlY 141.08(3) . 3 ? O1 AlY AlY 43.05(6) . 3 ? O3 AlY AlY 142.81(2) . 3 ? ZnY AlY AlY 0.00(2) 3 3 ? MnY AlY AlY 0.00(2) 3 3 ? TiY AlY AlY 0.00(2) 3 3 ? O2 AlY ZnY 89.53(4) 3 2 ? O2 AlY ZnY 41.47(4) . 2 ? O6 AlY ZnY 141.08(3) 6 2 ? O6 AlY ZnY 94.76(3) . 2 ? O1 AlY ZnY 43.05(5) . 2 ? O3 AlY ZnY 142.81(2) . 2 ? ZnY AlY ZnY 59.999(1) 3 2 ? MnY AlY ZnY 59.999(1) 3 2 ? TiY AlY ZnY 59.999(1) 3 2 ? AlY AlY ZnY 59.999(1) 3 2 ? O6 AlZ O7 169.00(5) . 8 ? O6 AlZ O8 94.37(5) . 8 ? O7 AlZ O8 96.60(5) 8 8 ? O6 AlZ O8 90.80(5) . . ? O7 AlZ O8 78.38(4) 8 . ? O8 AlZ O8 171.73(4) 8 . ? O6 AlZ O7 92.52(5) . 15 ? O7 AlZ O7 90.54(2) 8 15 ? O8 AlZ O7 77.47(4) 8 15 ? O8 AlZ O7 95.89(5) . 15 ? O6 AlZ O3 83.62(6) . . ? O7 AlZ O3 94.71(6) 8 . ? O8 AlZ O3 94.97(6) 8 . ? O8 AlZ O3 92.01(6) . . ? O7 AlZ O3 171.27(5) 15 . ? O6 AlZ MgZ 128.74(4) . 15_554 ? O7 AlZ MgZ 41.07(3) 8 15_554 ? O8 AlZ MgZ 134.27(4) 8 15_554 ? O8 AlZ MgZ 39.04(3) . 15_554 ? O7 AlZ MgZ 85.21(3) 15 15_554 ? O3 AlZ MgZ 103.32(4) . 15_554 ? O6 AlZ FeZ 128.74(4) . 15_554 ? O7 AlZ FeZ 41.07(3) 8 15_554 ? O8 AlZ FeZ 134.27(4) 8 15_554 ? O8 AlZ FeZ 39.04(3) . 15_554 ? O7 AlZ FeZ 85.21(3) 15 15_554 ? O3 AlZ FeZ 103.32(4) . 15_554 ? MgZ AlZ FeZ 0.00(2) 15_554 15_554 ? O6 AlZ AlZ 128.74(4) . 15_554 ? O7 AlZ AlZ 41.07(3) 8 15_554 ? O8 AlZ AlZ 134.27(4) 8 15_554 ? O8 AlZ AlZ 39.04(3) . 15_554 ? O7 AlZ AlZ 85.21(3) 15 15_554 ? O3 AlZ AlZ 103.32(4) . 15_554 ? MgZ AlZ AlZ 0.00(2) 15_554 15_554 ? FeZ AlZ AlZ 0.00(2) 15_554 15_554 ? O6 AlZ AlZ 85.51(3) . 8 ? O7 AlZ AlZ 103.40(4) 8 8 ? O8 AlZ AlZ 40.07(3) 8 8 ? O8 AlZ AlZ 134.34(4) . 8 ? O7 AlZ AlZ 39.10(3) 15 8 ? O3 AlZ AlZ 132.46(5) . 8 ? MgZ AlZ AlZ 119.213(18) 15_554 8 ? FeZ AlZ AlZ 119.213(18) 15_554 8 ? AlZ AlZ AlZ 119.213(18) 15_554 8 ? O6 AlZ FeZ 85.51(3) . 8 ? O7 AlZ FeZ 103.40(4) 8 8 ? O8 AlZ FeZ 40.07(3) 8 8 ? O8 AlZ FeZ 134.34(4) . 8 ? O7 AlZ FeZ 39.10(3) 15 8 ? O3 AlZ FeZ 132.46(5) . 8 ? MgZ AlZ FeZ 119.213(18) 15_554 8 ? FeZ AlZ FeZ 119.213(18) 15_554 8 ? AlZ AlZ FeZ 119.213(18) 15_554 8 ? AlZ AlZ FeZ 0.0 8 8 ? O6 AlZ MgZ 85.51(3) . 8 ? O7 AlZ MgZ 103.40(4) 8 8 ? O8 AlZ MgZ 40.07(3) 8 8 ? O8 AlZ MgZ 134.34(4) . 8 ? O7 AlZ MgZ 39.10(3) 15 8 ? O3 AlZ MgZ 132.46(5) . 8 ? MgZ AlZ MgZ 119.213(18) 15_554 8 ? FeZ AlZ MgZ 119.213(18) 15_554 8 ? AlZ AlZ MgZ 119.213(18) 15_554 8 ? AlZ AlZ MgZ 0.0 8 8 ? FeZ AlZ MgZ 0.0 8 8 ? O2 B O8 120.55(9) . 5 ? O2 B O8 120.55(9) . . ? O8 B O8 118.89(17) 5 . ? O6 Si O7 109.64(5) 1_554 . ? O6 Si O4 111.54(6) 1_554 . ? O7 Si O4 110.29(7) . . ? O6 Si O5 110.52(6) 1_554 . ? O7 Si O5 109.78(7) . . ? O4 Si O5 104.98(7) . . ? O6 Si MgZ 26.31(4) 1_554 1_554 ? O7 Si MgZ 83.80(4) . 1_554 ? O4 Si MgZ 127.91(5) . 1_554 ? O5 Si MgZ 117.07(5) . 1_554 ? O6 Si MgZ 129.37(4) 1_554 15_554 ? O7 Si MgZ 26.78(4) . 15_554 ? O4 Si MgZ 84.80(5) . 15_554 ? O5 Si MgZ 110.47(5) . 15_554 ? MgZ Si MgZ 106.211(14) 1_554 15_554 ? O6 Si MgZ 81.25(4) 1_554 8_554 ? O7 Si MgZ 29.33(4) . 8_554 ? O4 Si MgZ 130.25(6) . 8_554 ? O5 Si MgZ 115.14(6) . 8_554 ? MgZ Si MgZ 55.009(10) 1_554 8_554 ? MgZ Si MgZ 54.916(7) 15_554 8_554 ? O6 Si Na 119.14(6) 1_554 . ? O7 Si Na 131.19(6) . . ? O4 Si Na 53.74(5) . . ? O5 Si Na 51.89(5) . . ? MgZ Si Na 144.41(4) 1_554 . ? MgZ Si Na 109.22(4) 15_554 . ? MgZ Si Na 157.78(4) 8_554 . ? ZnY O1 MnY 0.00(3) 3 3 ? ZnY O1 TiY 0.00(3) 3 3 ? MnY O1 TiY 0.00(3) 3 3 ? ZnY O1 FeY 0.00(3) 3 3 ? MnY O1 FeY 0.00(3) 3 3 ? TiY O1 FeY 0.00(3) 3 3 ? ZnY O1 AlY 0.00(3) 3 3 ? MnY O1 AlY 0.00(3) 3 3 ? TiY O1 AlY 0.00(3) 3 3 ? FeY O1 AlY 0.00(3) 3 3 ? ZnY O1 ZnY 93.90(11) 3 2 ? MnY O1 ZnY 93.90(11) 3 2 ? TiY O1 ZnY 93.90(11) 3 2 ? FeY O1 ZnY 93.90(11) 3 2 ? AlY O1 ZnY 93.90(11) 3 2 ? ZnY O1 MnY 93.90(11) 3 2 ? MnY O1 MnY 93.90(11) 3 2 ? TiY O1 MnY 93.90(11) 3 2 ? FeY O1 MnY 93.90(11) 3 2 ? AlY O1 MnY 93.90(11) 3 2 ? ZnY O1 MnY 0.00(3) 2 2 ? ZnY O1 AlY 93.90(11) 3 2 ? MnY O1 AlY 93.90(11) 3 2 ? TiY O1 AlY 93.90(11) 3 2 ? FeY O1 AlY 93.90(11) 3 2 ? AlY O1 AlY 93.90(11) 3 2 ? ZnY O1 AlY 0.00(3) 2 2 ? MnY O1 AlY 0.00(3) 2 2 ? ZnY O1 TiY 93.90(11) 3 2 ? MnY O1 TiY 93.90(11) 3 2 ? TiY O1 TiY 93.90(11) 3 2 ? FeY O1 TiY 93.90(11) 3 2 ? AlY O1 TiY 93.90(11) 3 2 ? ZnY O1 TiY 0.00(3) 2 2 ? MnY O1 TiY 0.00(3) 2 2 ? AlY O1 TiY 0.00(3) 2 2 ? ZnY O1 FeY 93.90(11) 3 2 ? MnY O1 FeY 93.90(11) 3 2 ? TiY O1 FeY 93.90(11) 3 2 ? FeY O1 FeY 93.90(11) 3 2 ? AlY O1 FeY 93.90(11) 3 2 ? ZnY O1 FeY 0.00(3) 2 2 ? MnY O1 FeY 0.00(3) 2 2 ? AlY O1 FeY 0.00(3) 2 2 ? TiY O1 FeY 0.00(3) 2 2 ? ZnY O1 AlY 93.90(11) 3 . ? MnY O1 AlY 93.90(11) 3 . ? TiY O1 AlY 93.90(11) 3 . ? FeY O1 AlY 93.90(11) 3 . ? AlY O1 AlY 93.90(11) 3 . ? ZnY O1 AlY 93.90(11) 2 . ? MnY O1 AlY 93.90(11) 2 . ? AlY O1 AlY 93.90(11) 2 . ? TiY O1 AlY 93.90(11) 2 . ? FeY O1 AlY 93.90(11) 2 . ? B O2 ZnY 120.01(7) . 2 ? B O2 MnY 120.01(7) . 2 ? ZnY O2 MnY 0.000(4) 2 2 ? B O2 TiY 120.01(7) . 2 ? ZnY O2 TiY 0.000(4) 2 2 ? MnY O2 TiY 0.000(4) 2 2 ? B O2 FeY 120.01(7) . 2 ? ZnY O2 FeY 0.000(4) 2 2 ? MnY O2 FeY 0.000(4) 2 2 ? TiY O2 FeY 0.000(4) 2 2 ? B O2 AlY 120.01(7) . 2 ? ZnY O2 AlY 0.000(4) 2 2 ? MnY O2 AlY 0.000(4) 2 2 ? TiY O2 AlY 0.000(4) 2 2 ? FeY O2 AlY 0.000(4) 2 2 ? B O2 AlY 120.01(7) . . ? ZnY O2 AlY 97.06(7) 2 . ? MnY O2 AlY 97.06(7) 2 . ? TiY O2 AlY 97.06(7) 2 . ? FeY O2 AlY 97.06(7) 2 . ? AlY O2 AlY 97.06(7) 2 . ? MgZ O3 FeZ 0.00(3) 6 6 ? MgZ O3 AlZ 0.00(3) 6 6 ? FeZ O3 AlZ 0.00(3) 6 6 ? MgZ O3 AlZ 130.02(8) 6 . ? FeZ O3 AlZ 130.02(8) 6 . ? AlZ O3 AlZ 130.02(8) 6 . ? MgZ O3 AlY 92.90(5) 6 . ? FeZ O3 AlY 92.90(5) 6 . ? AlZ O3 AlY 92.90(5) 6 . ? AlZ O3 AlY 92.91(5) . . ? MgZ O3 H3 111.5(5) 6 . ? FeZ O3 H3 111.5(5) 6 . ? AlZ O3 H3 111.5(5) 6 . ? AlZ O3 H3 111.5(5) . . ? AlY O3 H3 113(2) . . ? Si O4 Al 144.81(10) . 5 ? Si O4 Si 144.81(10) . 5 ? Al O4 Si 0.00(2) 5 5 ? Si O4 Na 98.60(6) . . ? Al O4 Na 98.60(6) 5 . ? Si O4 Na 98.60(6) 5 . ? Al O5 Si 0.00(2) 6 6 ? Al O5 Si 132.76(9) 6 . ? Si O5 Si 132.76(9) 6 . ? Al O5 Na 100.34(6) 6 . ? Si O5 Na 100.34(6) 6 . ? Si O5 Na 100.34(6) . . ? Al O6 Si 0.00(5) 1_556 1_556 ? Al O6 AlZ 131.20(6) 1_556 . ? Si O6 AlZ 131.20(6) 1_556 . ? Al O6 AlY 121.98(6) 1_556 . ? Si O6 AlY 121.98(6) 1_556 . ? AlZ O6 AlY 100.62(5) . . ? Si O7 MgZ 130.51(6) . 15_554 ? Si O7 FeZ 130.51(6) . 15_554 ? MgZ O7 FeZ 0.00(3) 15_554 15_554 ? Si O7 AlZ 130.51(6) . 15_554 ? MgZ O7 AlZ 0.00(3) 15_554 15_554 ? FeZ O7 AlZ 0.00(3) 15_554 15_554 ? Si O7 AlZ 126.89(6) . 8_554 ? MgZ O7 AlZ 99.83(4) 15_554 8_554 ? FeZ O7 AlZ 99.83(4) 15_554 8_554 ? AlZ O7 AlZ 99.83(4) 15_554 8_554 ? Si O7 FeZ 126.89(6) . 8_554 ? MgZ O7 FeZ 99.83(4) 15_554 8_554 ? FeZ O7 FeZ 99.83(4) 15_554 8_554 ? AlZ O7 FeZ 99.83(4) 15_554 8_554 ? AlZ O7 FeZ 0.00(5) 8_554 8_554 ? Si O7 MgZ 126.89(6) . 8_554 ? MgZ O7 MgZ 99.83(4) 15_554 8_554 ? FeZ O7 MgZ 99.83(4) 15_554 8_554 ? AlZ O7 MgZ 99.83(4) 15_554 8_554 ? AlZ O7 MgZ 0.00(5) 8_554 8_554 ? FeZ O7 MgZ 0.00(5) 8_554 8_554 ? B O8 MgZ 133.05(10) . 15_554 ? B O8 FeZ 133.05(10) . 15_554 ? MgZ O8 FeZ 0.00(4) 15_554 15_554 ? B O8 AlZ 133.05(10) . 15_554 ? MgZ O8 AlZ 0.00(4) 15_554 15_554 ? FeZ O8 AlZ 0.00(4) 15_554 15_554 ? B O8 AlZ 125.92(10) . . ? MgZ O8 AlZ 100.89(5) 15_554 . ? FeZ O8 AlZ 100.89(5) 15_554 . ? AlZ O8 AlZ 100.89(5) 15_554 . ? _refine_diff_density_max 0.898 _refine_diff_density_min -0.500 _refine_diff_density_rms 0.082 _shelxl_version_number 2013-4