data_lucchesiite _audit_creation_method SHELXL-2013 _chemical_formula_sum 'H3.07 Al5.37 B3 Ca0.69 F0.24 Fe1.69 K0.02 Mg1.73 Mn0.01 Na0.30 O30.76 Si5.85 Ti0.33 V0.02 Zn0.01' _chemical_formula_weight 1030.90 _chemical_name_name lucchesiite _chemical_compound_source 'Sri Lanka' 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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' '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' 'H' 'H' 0.0000 0.0000 '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' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 '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' 'Zn' 'Zn' 0.2839 1.4301 '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' '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' _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 16.0018(7) _cell_length_b 16.0018(7) _cell_length_c 7.2149(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1599.92(15) _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 3.210 _exptl_crystal_F_000 1525 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.130 _exptl_absorpt_coefficient_mu 2.242 _shelx_estimated_absorpt_T_min 0.650 _shelx_estimated_absorpt_T_max 0.759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5018 _exptl_absorpt_correction_T_max 0.5698 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe X-ray _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '4-circle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX-II' _diffrn_reflns_number 14040 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.546 _diffrn_reflns_theta_max 40.208 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 2244 _reflns_number_gt 2221 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.988 _reflns_Friedel_fraction_max 0.972 _reflns_Friedel_fraction_full 1.000 _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^)+(0.0238P)^2^] 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 0.0221(6) _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 0.068(12) _chemical_absolute_configuration ? _refine_ls_number_reflns 2244 _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0151 _refine_ls_R_factor_gt 0.0149 _refine_ls_wR_factor_ref 0.0368 _refine_ls_wR_factor_gt 0.0368 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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_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 Ca Ca 0.0000 0.0000 0.21896(10) 0.01605(18) Uani 0.887(5) 6 d S T . . . FeY Fe 0.12351(2) 0.06175(2) 0.63485(5) 0.00879(9) Uani 0.574(4) 2 d S T P . . MgY Mg 0.12351(2) 0.06175(2) 0.63485(5) 0.00879(9) Uani 0.426(4) 2 d S T P . . Al Al 0.29841(2) 0.26170(2) 0.61159(6) 0.00570(8) Uani 1.031(3) 1 d . . . . . B B 0.11016(5) 0.22032(11) 0.4515(2) 0.0067(2) Uani 1 2 d S T P . . Si Si 0.19183(2) 0.19016(2) 0.0000 0.00526(7) Uani 1 1 d . . . . . O1 O 0.0000 0.0000 0.7845(3) 0.0177(4) Uani 1 6 d S T P . . O2 O 0.06064(4) 0.12128(8) 0.47420(18) 0.0107(2) Uani 1 2 d S T P . . O3 O 0.26809(9) 0.13405(5) 0.51165(16) 0.01188(19) Uani 1 2 d S T P . . H3 H 0.263(2) 0.1314(10) 0.388(4) 0.014 Uiso 1 2 d S U P . . O4 O 0.09201(4) 0.18402(9) 0.07168(15) 0.01025(18) Uani 1 2 d S T P . . O5 O 0.18195(9) 0.09098(5) 0.09124(15) 0.01012(18) Uani 1 2 d S T P . . O6 O 0.19619(6) 0.18734(6) 0.77810(11) 0.00864(13) Uani 1 1 d . . . . . O7 O 0.28488(5) 0.28426(5) 0.08032(11) 0.00878(13) Uani 1 1 d . . . . . O8 O 0.20923(6) 0.26987(6) 0.44146(12) 0.01003(14) 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 Ca 0.0149(2) 0.0149(2) 0.0183(3) 0.000 0.000 0.00745(11) FeY 0.00925(14) 0.00593(11) 0.01230(13) -0.00253(4) -0.00506(8) 0.00463(7) MgY 0.00925(14) 0.00593(11) 0.01230(13) -0.00253(4) -0.00506(8) 0.00463(7) Al 0.00530(13) 0.00566(13) 0.00592(11) 0.00056(9) -0.00002(8) 0.00258(10) B 0.0058(4) 0.0059(5) 0.0085(5) 0.0004(4) 0.0002(2) 0.0030(3) Si 0.00471(12) 0.00452(11) 0.00636(11) -0.00050(8) -0.00035(8) 0.00217(8) O1 0.0177(6) 0.0177(6) 0.0178(8) 0.000 0.000 0.0089(3) O2 0.0116(3) 0.0059(4) 0.0128(4) 0.0015(3) 0.00077(15) 0.0029(2) O3 0.0174(5) 0.0130(3) 0.0067(3) 0.00057(17) 0.0011(3) 0.0087(3) O4 0.0077(3) 0.0153(5) 0.0103(4) -0.0011(3) -0.00056(17) 0.0076(2) O5 0.0151(5) 0.0078(3) 0.0099(4) 0.00074(17) 0.0015(3) 0.0076(2) O6 0.0104(3) 0.0093(3) 0.0066(2) -0.0010(2) -0.0004(2) 0.0052(2) O7 0.0079(3) 0.0065(3) 0.0096(3) -0.0010(2) -0.0020(2) 0.0019(2) O8 0.0050(3) 0.0092(3) 0.0153(3) 0.0021(2) 0.0006(2) 0.0032(2) _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 Ca O2 2.4932(13) . ? Ca O2 2.4932(13) 3 ? Ca O2 2.4932(13) 2 ? Ca O5 2.6845(12) 2 ? Ca O5 2.6846(12) . ? Ca O5 2.6846(12) 3 ? Ca O4 2.7626(12) . ? Ca O4 2.7627(12) 2 ? Ca O4 2.7627(12) 3 ? Ca Si 3.4404(4) 2 ? Ca Si 3.4404(4) 5 ? Ca Si 3.4404(4) 4 ? FeY O1 2.0235(14) . ? FeY O6 2.0303(8) . ? FeY O6 2.0303(8) 6 ? FeY O2 2.0545(8) 3 ? FeY O2 2.0545(8) . ? FeY O3 2.1919(13) . ? FeY MgY 2.9645(5) 3 ? FeY FeY 2.9645(5) 3 ? FeY FeY 2.9645(5) 2 ? FeY MgY 2.9645(5) 2 ? Al O6 1.8942(9) . ? Al O8 1.9024(8) 8 ? Al O7 1.9050(8) 8 ? Al O8 1.9356(9) . ? Al O7 1.9731(8) 15 ? Al O3 1.9842(6) . ? Al Al 2.9564(3) 15_554 ? Al Al 2.9565(3) 8 ? B O8 1.3748(11) 5 ? B O8 1.3748(11) . ? B O2 1.3823(19) . ? Si O6 1.6041(8) 1_554 ? Si O7 1.6057(7) . ? Si O4 1.6344(4) . ? Si O5 1.6512(5) . ? Si MgY 3.1799(4) 1_554 ? O1 MgY 2.0235(13) 3 ? O1 FeY 2.0235(13) 3 ? O1 MgY 2.0235(13) 2 ? O1 FeY 2.0235(13) 2 ? O2 MgY 2.0545(8) 2 ? O2 FeY 2.0545(8) 2 ? O3 Al 1.9842(6) 6 ? O3 H3 0.90(3) . ? O4 Si 1.6343(4) 5 ? O5 Si 1.6513(5) 6 ? O6 Si 1.6041(8) 1_556 ? O7 Al 1.9049(8) 15_554 ? O7 Al 1.9731(8) 8_554 ? O8 Al 1.9024(8) 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 Ca O2 71.43(4) . 3 ? O2 Ca O2 71.43(4) . 2 ? O2 Ca O2 71.43(4) 3 2 ? O2 Ca O5 86.39(3) . 2 ? O2 Ca O5 152.46(4) 3 2 ? O2 Ca O5 86.39(3) 2 2 ? O2 Ca O5 86.39(3) . . ? O2 Ca O5 86.39(3) 3 . ? O2 Ca O5 152.46(4) 2 . ? O5 Ca O5 108.86(3) 2 . ? O2 Ca O5 152.46(4) . 3 ? O2 Ca O5 86.38(3) 3 3 ? O2 Ca O5 86.39(3) 2 3 ? O5 Ca O5 108.86(3) 2 3 ? O5 Ca O5 108.86(3) . 3 ? O2 Ca O4 70.24(3) . . ? O2 Ca O4 126.528(19) 3 . ? O2 Ca O4 126.528(19) 2 . ? O5 Ca O4 55.562(9) 2 . ? O5 Ca O4 55.562(9) . . ? O5 Ca O4 137.31(4) 3 . ? O2 Ca O4 126.528(19) . 2 ? O2 Ca O4 126.528(19) 3 2 ? O2 Ca O4 70.24(3) 2 2 ? O5 Ca O4 55.562(9) 2 2 ? O5 Ca O4 137.31(4) . 2 ? O5 Ca O4 55.564(9) 3 2 ? O4 Ca O4 106.15(3) . 2 ? O2 Ca O4 126.528(19) . 3 ? O2 Ca O4 70.24(3) 3 3 ? O2 Ca O4 126.528(19) 2 3 ? O5 Ca O4 137.31(4) 2 3 ? O5 Ca O4 55.562(9) . 3 ? O5 Ca O4 55.561(9) 3 3 ? O4 Ca O4 106.15(3) . 3 ? O4 Ca O4 106.15(3) 2 3 ? O2 Ca Si 109.552(11) . 2 ? O2 Ca Si 149.318(19) 3 2 ? O2 Ca Si 79.80(2) 2 2 ? O5 Ca Si 27.954(10) 2 2 ? O5 Ca Si 124.18(3) . 2 ? O5 Ca Si 81.299(14) 3 2 ? O4 Ca Si 79.467(14) . 2 ? O4 Ca Si 27.915(8) 2 2 ? O4 Ca Si 122.45(3) 3 2 ? O2 Ca Si 79.80(2) . 5 ? O2 Ca Si 149.318(19) 3 5 ? O2 Ca Si 109.552(11) 2 5 ? O5 Ca Si 27.954(10) 2 5 ? O5 Ca Si 81.297(14) . 5 ? O5 Ca Si 124.18(3) 3 5 ? O4 Ca Si 27.915(9) . 5 ? O4 Ca Si 79.467(14) 2 5 ? O4 Ca Si 122.45(3) 3 5 ? Si Ca Si 51.998(10) 2 5 ? O2 Ca Si 149.319(19) . 4 ? O2 Ca Si 109.550(11) 3 4 ? O2 Ca Si 79.80(2) 2 4 ? O5 Ca Si 81.299(14) 2 4 ? O5 Ca Si 124.18(3) . 4 ? O5 Ca Si 27.954(10) 3 4 ? O4 Ca Si 122.45(3) . 4 ? O4 Ca Si 27.917(9) 2 4 ? O4 Ca Si 79.466(14) 3 4 ? Si Ca Si 53.484(11) 2 4 ? Si Ca Si 100.589(14) 5 4 ? O1 FeY O6 98.52(5) . . ? O1 FeY O6 98.52(5) . 6 ? O6 FeY O6 89.39(4) . 6 ? O1 FeY O2 86.69(5) . 3 ? O6 FeY O2 174.79(4) . 3 ? O6 FeY O2 89.96(4) 6 3 ? O1 FeY O2 86.69(5) . . ? O6 FeY O2 89.96(4) . . ? O6 FeY O2 174.79(4) 6 . ? O2 FeY O2 90.22(7) 3 . ? O1 FeY O3 171.68(7) . . ? O6 FeY O3 75.69(3) . . ? O6 FeY O3 75.69(3) 6 . ? O2 FeY O3 99.14(3) 3 . ? O2 FeY O3 99.14(3) . . ? O1 FeY MgY 42.90(4) . 3 ? O6 FeY MgY 141.38(2) . 3 ? O6 FeY MgY 94.47(2) 6 3 ? O2 FeY MgY 43.82(2) 3 3 ? O2 FeY MgY 89.25(3) . 3 ? O3 FeY MgY 142.339(18) . 3 ? O1 FeY FeY 42.90(4) . 3 ? O6 FeY FeY 141.38(2) . 3 ? O6 FeY FeY 94.47(2) 6 3 ? O2 FeY FeY 43.82(2) 3 3 ? O2 FeY FeY 89.25(3) . 3 ? O3 FeY FeY 142.339(18) . 3 ? MgY FeY FeY 0.00(2) 3 3 ? O1 FeY FeY 42.90(4) . 2 ? O6 FeY FeY 94.47(2) . 2 ? O6 FeY FeY 141.38(2) 6 2 ? O2 FeY FeY 89.25(3) 3 2 ? O2 FeY FeY 43.82(2) . 2 ? O3 FeY FeY 142.339(18) . 2 ? MgY FeY FeY 59.999(1) 3 2 ? FeY FeY FeY 59.999(1) 3 2 ? O1 FeY MgY 42.90(4) . 2 ? O6 FeY MgY 94.47(2) . 2 ? O6 FeY MgY 141.38(2) 6 2 ? O2 FeY MgY 89.25(3) 3 2 ? O2 FeY MgY 43.82(2) . 2 ? O3 FeY MgY 142.339(18) . 2 ? MgY FeY MgY 59.999(1) 3 2 ? FeY FeY MgY 59.999(1) 3 2 ? FeY FeY MgY 0.000(15) 2 2 ? O1 FeY Ca 92.54(6) . . ? O6 FeY Ca 133.47(2) . . ? O6 FeY Ca 133.47(2) 6 . ? O2 FeY Ca 45.56(3) 3 . ? O2 FeY Ca 45.56(3) . . ? O3 FeY Ca 95.78(3) . . ? MgY FeY Ca 64.591(7) 3 . ? FeY FeY Ca 64.591(7) 3 . ? FeY FeY Ca 64.591(7) 2 . ? MgY FeY Ca 64.591(7) 2 . ? O6 Al O8 94.61(4) . 8 ? O6 Al O7 169.21(4) . 8 ? O8 Al O7 96.18(4) 8 8 ? O6 Al O8 90.60(4) . . ? O8 Al O8 171.98(3) 8 . ? O7 Al O8 78.69(3) 8 . ? O6 Al O7 91.73(3) . 15 ? O8 Al O7 77.83(3) 8 15 ? O7 Al O7 90.672(15) 8 15 ? O8 Al O7 95.95(4) . 15 ? O6 Al O3 83.91(4) . . ? O8 Al O3 94.89(4) 8 . ? O7 Al O3 95.02(4) 8 . ? O8 Al O3 91.72(4) . . ? O7 Al O3 171.22(4) 15 . ? O6 Al Al 128.60(3) . 15_554 ? O8 Al Al 134.13(3) 8 15_554 ? O7 Al Al 41.19(2) 8 15_554 ? O8 Al Al 39.21(2) . 15_554 ? O7 Al Al 85.37(3) 15 15_554 ? O3 Al Al 103.31(3) . 15_554 ? O6 Al Al 85.19(2) . 8 ? O8 Al Al 40.03(3) 8 8 ? O7 Al Al 103.23(3) 8 8 ? O8 Al Al 134.81(3) . 8 ? O7 Al Al 39.48(2) 15 8 ? O3 Al Al 132.20(3) . 8 ? Al Al Al 119.510(14) 15_554 8 ? O8 B O8 119.71(13) 5 . ? O8 B O2 120.14(7) 5 . ? O8 B O2 120.14(7) . . ? O6 Si O7 110.70(4) 1_554 . ? O6 Si O4 111.66(5) 1_554 . ? O7 Si O4 111.24(5) . . ? O6 Si O5 110.82(5) 1_554 . ? O7 Si O5 110.83(5) . . ? O4 Si O5 101.25(6) . . ? O6 Si MgY 32.93(3) 1_554 1_554 ? O7 Si MgY 139.73(3) . 1_554 ? O4 Si MgY 102.32(4) . 1_554 ? O5 Si MgY 82.67(4) . 1_554 ? O6 Si Ca 117.75(3) 1_554 . ? O7 Si Ca 131.50(3) . . ? O4 Si Ca 52.31(4) . . ? O5 Si Ca 49.65(4) . . ? MgY Si Ca 86.703(13) 1_554 . ? MgY O1 FeY 0.00(2) 3 3 ? MgY O1 MgY 94.19(8) 3 2 ? FeY O1 MgY 94.19(8) 3 2 ? MgY O1 FeY 94.19(8) 3 2 ? FeY O1 FeY 94.19(8) 3 2 ? MgY O1 FeY 0.00(2) 2 2 ? MgY O1 FeY 94.19(8) 3 . ? FeY O1 FeY 94.19(8) 3 . ? MgY O1 FeY 94.19(8) 2 . ? FeY O1 FeY 94.19(8) 2 . ? B O2 MgY 117.74(6) . 2 ? B O2 FeY 117.74(6) . 2 ? MgY O2 FeY 0.000(3) 2 2 ? B O2 FeY 117.74(6) . . ? MgY O2 FeY 92.35(5) 2 . ? FeY O2 FeY 92.35(5) 2 . ? B O2 Ca 125.58(9) . . ? MgY O2 Ca 98.40(4) 2 . ? FeY O2 Ca 98.40(4) 2 . ? FeY O2 Ca 98.40(4) . . ? Al O3 Al 130.26(6) . 6 ? Al O3 FeY 92.65(4) . . ? Al O3 FeY 92.65(4) 6 . ? Al O3 H3 112.3(4) . . ? Al O3 H3 112.3(4) 6 . ? FeY O3 H3 109.3(18) . . ? Si O4 Si 142.59(7) 5 . ? Si O4 Ca 99.77(4) 5 . ? Si O4 Ca 99.77(4) . . ? Si O5 Si 131.94(7) . 6 ? Si O5 Ca 102.40(5) . . ? Si O5 Ca 102.40(5) 6 . ? Si O6 Al 130.65(5) 1_556 . ? Si O6 FeY 121.63(5) 1_556 . ? Al O6 FeY 100.74(4) . . ? Si O7 Al 130.57(5) . 15_554 ? Si O7 Al 126.70(4) . 8_554 ? Al O7 Al 99.33(3) 15_554 8_554 ? B O8 Al 131.95(8) . 15_554 ? B O8 Al 127.16(8) . . ? Al O8 Al 100.76(4) 15_554 . ? _refine_diff_density_max 0.449 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.079