#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 13/10/2015' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal ? _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ; ? # name ; ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; Momma, K. & Izumi, F. (2011) J. Appl. Cryst. 44, 1272-1276. Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352. Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., Cuocci, C., Giacovazzo, C., Mallamo. M., Mazzone, A. & Polidori, G. (2015). J. Appl. Cryst. 48, 306-361. Palatinus, L., Petricek, V. & Correa, C.A. (2015). Acta Cryst. A71, 235-244. Palatinus, L., Brazda, P., Jelinek, M., Hrda, J., Steciuk, G. & Klementova, M. (2019). Acta Cryst. B75, 512-522. Doyle, P.A. & Turner, P.S. (1968). Acta Cryst. A24, 390-397. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; _computing_structure_solution ; SIR2014 (Burla et al., 2015) ; _computing_structure_refinement ; JANA2006 (Petricek et al., 2014) (Palatinus et al., 2015) ; _computing_molecular_graphics ; VESTA Momma & Izumi, 2011) ; _computing_publication_material ; JANA2006 (Petricek et al., 2014) ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Al7.2 Ca2.25 K0.58 O32 Si8.8 Sr0.26' _chemical_formula_weight 1089 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6/m c c' _symmetry_space_group_name_Hall '-P 6;-2c' _symmetry_Int_Tables_number 192 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z 5 y,-x+y,z 6 x-y,x,z 7 y,x,-z+1/2 8 x-y,-y,-z+1/2 9 -x,-x+y,-z+1/2 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z 17 -y,x-y,-z 18 -x+y,-x,-z 19 -y,-x,z+1/2 20 -x+y,y,z+1/2 21 x,x-y,z+1/2 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 _cell_length_a 10.2(2) _cell_length_b 10.2(2) _cell_length_c 14.9(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1340(50) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _cell_special_details ; ? ; _atom_type_scat_source 'Doyle & Turner, 1968; Petricek et al., 2014' _exptl_crystal_density_diffrn 2.694 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1077 _exptl_absorpt_coefficient_mu 0 _exptl_crystal_description 'nanocrystal in FIB lamella' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'electron' _diffrn_radiation_source ? _diffrn_radiation_wavelength 0.0335 _diffrn_measurement_device 'electron microscope' _diffrn_measurement_device_type 'Zeiss Libra 120' _diffrn_detector 'ASI MEDIPIX' _exptl_special_details 'energy-filtered 3D electron diffration recorded by TEM and dynamically refined' _diffrn_radiation_monochromator ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method 'data have been collected by energy-filtered and precession-assisted 3D electron diffration' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 30400 _diffrn_reflns_theta_min 0.11 _diffrn_reflns_theta_max 1.21 _diffrn_reflns_theta_full 1.21 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI 0.1217 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe electron #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 5728 _reflns_number_gt 3052 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1432 _refine_ls_wR_factor_gt 0.1463 _refine_ls_R_factor_all 0.2333 _refine_ls_wR_factor_ref 0.1572 _refine_ls_goodness_of_fit_ref 2.54 _refine_ls_goodness_of_fit_gt 3.21 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5728 _refine_ls_number_parameters 113 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0395 _refine_ls_shift/su_mean 0.0032 _refine_diff_density_max 0.86 _refine_diff_density_min -0.70 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.5 0 0.25 Uiso 0.0020(8) 6 0.75 d . . . Sr1 Sr 0.5 0 0.25 Uiso 0.0020(8) 6 0.035(3) d . . . K1 K 0 0 0.25 Uiso 0.0032(19) 2 0.5796 d . . . Sr2 Sr 0 0 0.25 Uiso 0.0032(19) 2 0.155(8) d . . . Si1 Si 0.3384(3) 0.1244(2) -0.10950(15) Uiso 0.0025(5) 24 0.55 d . . . Al1 Al 0.3384(3) 0.1244(2) -0.10950(15) Uiso 0.0025(5) 24 0.45 d . . . O1 O 0.5131(3) 0.1849(3) 0.1492(2) Uiso 0.0039(7) 24 1 d . . . O2 O 0.3342(6) 0.1233(5) 0 Uiso 0.0096(10) 12 1 d . . . Si2 Si 0.666667 0.333333 0.1094(3) Uiso 0.0045(8) 8 0.5499 d . . . Al2 Al 0.666667 0.333333 0.1094(3) Uiso 0.0045(8) 8 0.45 d . . . O3 O 0.2411(4) -0.0446(4) 0.1534(2) Uiso 0.0135(8) 24 1 d . . . O4 O 0.666667 0.333333 0 Uiso 0.016(2) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ca1 O1 . . 2.36(7) ? Ca1 O1 . 4_655 2.36(7) ? Ca1 O1 . 8_555 2.36(9) ? Ca1 O1 . 11_655 2.36(9) ? Ca1 O3 . . 2.84(10) ? Ca1 O3 . 4_655 2.84(10) ? Ca1 O3 . 8_555 2.84(7) ? Ca1 O3 . 11_655 2.84(7) ? Sr1 O1 . . 2.36(7) ? Sr1 O1 . 4_655 2.36(7) ? Sr1 O1 . 8_555 2.36(9) ? Sr1 O1 . 11_655 2.36(9) ? Sr1 O3 . . 2.84(10) ? Sr1 O3 . 4_655 2.84(10) ? Sr1 O3 . 8_555 2.84(7) ? Sr1 O3 . 11_655 2.84(7) ? K1 O3 . . 3.07(8) ? K1 O3 . 2_555 3.07(11) ? K1 O3 . 3_555 3.07(14) ? K1 O3 . 4_555 3.07(8) ? K1 O3 . 5_555 3.07(11) ? K1 O3 . 6_555 3.07(14) ? K1 O3 . 7_555 3.07(8) ? K1 O3 . 8_555 3.07(11) ? K1 O3 . 9_555 3.07(14) ? K1 O3 . 10_555 3.07(8) ? K1 O3 . 11_555 3.07(11) ? K1 O3 . 12_555 3.07(14) ? Sr2 O3 . . 3.07(8) ? Sr2 O3 . 2_555 3.07(11) ? Sr2 O3 . 3_555 3.07(14) ? Sr2 O3 . 4_555 3.07(8) ? Sr2 O3 . 5_555 3.07(11) ? Sr2 O3 . 6_555 3.07(14) ? Sr2 O3 . 7_555 3.07(8) ? Sr2 O3 . 8_555 3.07(11) ? Sr2 O3 . 9_555 3.07(14) ? Sr2 O3 . 10_555 3.07(8) ? Sr2 O3 . 11_555 3.07(11) ? Sr2 O3 . 12_555 3.07(14) ? Si1 Si1 . 5_555 3.02(17) ? Si1 Si1 . 6_555 3.02(7) ? Si1 Al1 . 5_555 3.02(17) ? Si1 Al1 . 6_555 3.02(7) ? Si1 O1 . 16_555 1.68(8) ? Si1 O2 . . 1.63(7) ? Si1 Si2 . 16_555 2.94(17) ? Si1 Al2 . 16_555 2.94(17) ? Si1 O3 . 15_555 1.67(4) ? Si1 O3 . 16_555 1.64(8) ? Al1 Al1 . 5_555 3.02(17) ? Al1 Al1 . 6_555 3.02(7) ? Al1 O1 . 16_555 1.68(8) ? Al1 O2 . . 1.63(7) ? Al1 Si2 . 16_555 2.94(17) ? Al1 Al2 . 16_555 2.94(17) ? Al1 O3 . 15_555 1.67(4) ? Al1 O3 . 16_555 1.64(8) ? O1 O1 . 2_655 2.67(15) ? O1 O1 . 3_665 2.67(15) ? O1 O2 . . 2.74(9) ? O1 Si2 . . 1.65(9) ? O1 Al2 . . 1.65(9) ? O1 O3 . . 2.59(15) ? O1 O3 . 6_555 2.65(8) ? O1 O4 . . 2.71(9) ? O2 O2 . 5_555 2.99(17) ? O2 O2 . 6_555 2.99(7) ? O2 O3 . . 2.73(9) ? O2 O3 . 6_555 2.74(8) ? O2 O3 . 15_555 2.74(8) ? O2 O3 . 16_555 2.73(9) ? O2 O4 . . 2.97(17) ? Si2 O4 . . 1.63(7) ? Al2 O4 . . 1.63(7) ? O3 O3 . 5_555 2.72(16) ? O3 O3 . 6_555 2.72(12) ? O3 O3 . 8_555 2.99(11) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Ca1 O1 . . 4_655 101.0(16) ? O1 Ca1 O1 . . 8_555 139.9(10) ? O1 Ca1 O1 . . 11_655 92.5(18) ? O1 Ca1 O3 . . . 58.8(14) ? O1 Ca1 O3 . . 4_655 82.7(9) ? O1 Ca1 O3 . . 8_555 86.3(10) ? O1 Ca1 O3 . . 11_655 135.3(11) ? O1 Ca1 O1 4_655 . 8_555 92.5(18) ? O1 Ca1 O1 4_655 . 11_655 139.9(10) ? O1 Ca1 O3 4_655 . . 82.7(9) ? O1 Ca1 O3 4_655 . 4_655 58.8(14) ? O1 Ca1 O3 4_655 . 8_555 135.3(11) ? O1 Ca1 O3 4_655 . 11_655 86.3(10) ? O1 Ca1 O1 8_555 . 11_655 101(2) ? O1 Ca1 O3 8_555 . . 86.3(18) ? O1 Ca1 O3 8_555 . 4_655 135.3(9) ? O1 Ca1 O3 8_555 . 8_555 58.8(13) ? O1 Ca1 O3 8_555 . 11_655 82.7(17) ? O1 Ca1 O3 11_655 . . 135.3(9) ? O1 Ca1 O3 11_655 . 4_655 86.3(18) ? O1 Ca1 O3 11_655 . 8_555 82.7(17) ? O1 Ca1 O3 11_655 . 11_655 58.8(13) ? O3 Ca1 O3 . . 4_655 119.0(15) ? O3 Ca1 O3 . . 8_555 63.5(14) ? O3 Ca1 O3 . . 11_655 164.0(7) ? O3 Ca1 O3 4_655 . 8_555 164.0(7) ? O3 Ca1 O3 4_655 . 11_655 63.5(14) ? O3 Ca1 O3 8_555 . 11_655 119.0(13) ? O1 Sr1 O1 . . 4_655 101.0(16) ? O1 Sr1 O1 . . 8_555 139.9(10) ? O1 Sr1 O1 . . 11_655 92.5(18) ? O1 Sr1 O3 . . . 58.8(14) ? O1 Sr1 O3 . . 4_655 82.7(9) ? O1 Sr1 O3 . . 8_555 86.3(10) ? O1 Sr1 O3 . . 11_655 135.3(11) ? O1 Sr1 O1 4_655 . 8_555 92.5(18) ? O1 Sr1 O1 4_655 . 11_655 139.9(10) ? O1 Sr1 O3 4_655 . . 82.7(9) ? O1 Sr1 O3 4_655 . 4_655 58.8(14) ? O1 Sr1 O3 4_655 . 8_555 135.3(11) ? O1 Sr1 O3 4_655 . 11_655 86.3(10) ? O1 Sr1 O1 8_555 . 11_655 101(2) ? O1 Sr1 O3 8_555 . . 86.3(18) ? O1 Sr1 O3 8_555 . 4_655 135.3(9) ? O1 Sr1 O3 8_555 . 8_555 58.8(13) ? O1 Sr1 O3 8_555 . 11_655 82.7(17) ? O1 Sr1 O3 11_655 . . 135.3(9) ? O1 Sr1 O3 11_655 . 4_655 86.3(18) ? O1 Sr1 O3 11_655 . 8_555 82.7(17) ? O1 Sr1 O3 11_655 . 11_655 58.8(13) ? O3 Sr1 O3 . . 4_655 119.0(15) ? O3 Sr1 O3 . . 8_555 63.5(14) ? O3 Sr1 O3 . . 11_655 164.0(7) ? O3 Sr1 O3 4_655 . 8_555 164.0(7) ? O3 Sr1 O3 4_655 . 11_655 63.5(14) ? O3 Sr1 O3 8_555 . 11_655 119.0(13) ? O3 K1 O3 . . 2_555 99.8(10) ? O3 K1 O3 . . 3_555 99.8(17) ? O3 K1 O3 . . 4_555 124.2(12) ? O3 K1 O3 . . 5_555 52.4(13) ? O3 K1 O3 . . 6_555 52.4(14) ? O3 K1 O3 . . 7_555 141.9(10) ? O3 K1 O3 . . 8_555 58.1(13) ? O3 K1 O3 . . 9_555 113.5(14) ? O3 K1 O3 . . 10_555 69.6(9) ? O3 K1 O3 . . 11_555 165.3(7) ? O3 K1 O3 . . 12_555 92.3(17) ? O3 K1 O3 2_555 . 3_555 99.8(17) ? O3 K1 O3 2_555 . 4_555 52.4(13) ? O3 K1 O3 2_555 . 5_555 124.2(14) ? O3 K1 O3 2_555 . 6_555 52.4(12) ? O3 K1 O3 2_555 . 7_555 58.1(13) ? O3 K1 O3 2_555 . 8_555 113.5(14) ? O3 K1 O3 2_555 . 9_555 141.9(11) ? O3 K1 O3 2_555 . 10_555 165.3(7) ? O3 K1 O3 2_555 . 11_555 92.3(10) ? O3 K1 O3 2_555 . 12_555 69.6(17) ? O3 K1 O3 3_555 . 4_555 52.4(14) ? O3 K1 O3 3_555 . 5_555 52.4(12) ? O3 K1 O3 3_555 . 6_555 124.2(17) ? O3 K1 O3 3_555 . 7_555 113.5(14) ? O3 K1 O3 3_555 . 8_555 141.9(11) ? O3 K1 O3 3_555 . 9_555 58.1(17) ? O3 K1 O3 3_555 . 10_555 92.3(17) ? O3 K1 O3 3_555 . 11_555 69.6(17) ? O3 K1 O3 3_555 . 12_555 165.3(6) ? O3 K1 O3 4_555 . 5_555 99.8(10) ? O3 K1 O3 4_555 . 6_555 99.8(17) ? O3 K1 O3 4_555 . 7_555 69.6(9) ? O3 K1 O3 4_555 . 8_555 165.3(7) ? O3 K1 O3 4_555 . 9_555 92.3(17) ? O3 K1 O3 4_555 . 10_555 141.9(10) ? O3 K1 O3 4_555 . 11_555 58.1(13) ? O3 K1 O3 4_555 . 12_555 113.5(14) ? O3 K1 O3 5_555 . 6_555 99.8(17) ? O3 K1 O3 5_555 . 7_555 165.3(7) ? O3 K1 O3 5_555 . 8_555 92.3(10) ? O3 K1 O3 5_555 . 9_555 69.6(17) ? O3 K1 O3 5_555 . 10_555 58.1(13) ? O3 K1 O3 5_555 . 11_555 113.5(14) ? O3 K1 O3 5_555 . 12_555 141.9(11) ? O3 K1 O3 6_555 . 7_555 92.3(17) ? O3 K1 O3 6_555 . 8_555 69.6(17) ? O3 K1 O3 6_555 . 9_555 165.3(6) ? O3 K1 O3 6_555 . 10_555 113.5(14) ? O3 K1 O3 6_555 . 11_555 141.9(11) ? O3 K1 O3 6_555 . 12_555 58.1(17) ? O3 K1 O3 7_555 . 8_555 99.8(10) ? O3 K1 O3 7_555 . 9_555 99.8(17) ? O3 K1 O3 7_555 . 10_555 124.2(12) ? O3 K1 O3 7_555 . 11_555 52.4(13) ? O3 K1 O3 7_555 . 12_555 52.4(14) ? O3 K1 O3 8_555 . 9_555 99.8(17) ? O3 K1 O3 8_555 . 10_555 52.4(13) ? O3 K1 O3 8_555 . 11_555 124.2(14) ? O3 K1 O3 8_555 . 12_555 52.4(12) ? O3 K1 O3 9_555 . 10_555 52.4(14) ? O3 K1 O3 9_555 . 11_555 52.4(12) ? O3 K1 O3 9_555 . 12_555 124.2(17) ? O3 K1 O3 10_555 . 11_555 99.8(10) ? O3 K1 O3 10_555 . 12_555 99.8(17) ? O3 K1 O3 11_555 . 12_555 99.8(17) ? O3 Sr2 O3 . . 2_555 99.8(10) ? O3 Sr2 O3 . . 3_555 99.8(17) ? O3 Sr2 O3 . . 4_555 124.2(12) ? O3 Sr2 O3 . . 5_555 52.4(13) ? O3 Sr2 O3 . . 6_555 52.4(14) ? O3 Sr2 O3 . . 7_555 141.9(10) ? O3 Sr2 O3 . . 8_555 58.1(13) ? O3 Sr2 O3 . . 9_555 113.5(14) ? O3 Sr2 O3 . . 10_555 69.6(9) ? O3 Sr2 O3 . . 11_555 165.3(7) ? O3 Sr2 O3 . . 12_555 92.3(17) ? O3 Sr2 O3 2_555 . 3_555 99.8(17) ? O3 Sr2 O3 2_555 . 4_555 52.4(13) ? O3 Sr2 O3 2_555 . 5_555 124.2(14) ? O3 Sr2 O3 2_555 . 6_555 52.4(12) ? O3 Sr2 O3 2_555 . 7_555 58.1(13) ? O3 Sr2 O3 2_555 . 8_555 113.5(14) ? O3 Sr2 O3 2_555 . 9_555 141.9(11) ? O3 Sr2 O3 2_555 . 10_555 165.3(7) ? O3 Sr2 O3 2_555 . 11_555 92.3(10) ? O3 Sr2 O3 2_555 . 12_555 69.6(17) ? O3 Sr2 O3 3_555 . 4_555 52.4(14) ? O3 Sr2 O3 3_555 . 5_555 52.4(12) ? O3 Sr2 O3 3_555 . 6_555 124.2(17) ? O3 Sr2 O3 3_555 . 7_555 113.5(14) ? O3 Sr2 O3 3_555 . 8_555 141.9(11) ? O3 Sr2 O3 3_555 . 9_555 58.1(17) ? O3 Sr2 O3 3_555 . 10_555 92.3(17) ? O3 Sr2 O3 3_555 . 11_555 69.6(17) ? O3 Sr2 O3 3_555 . 12_555 165.3(6) ? O3 Sr2 O3 4_555 . 5_555 99.8(10) ? O3 Sr2 O3 4_555 . 6_555 99.8(17) ? O3 Sr2 O3 4_555 . 7_555 69.6(9) ? O3 Sr2 O3 4_555 . 8_555 165.3(7) ? O3 Sr2 O3 4_555 . 9_555 92.3(17) ? O3 Sr2 O3 4_555 . 10_555 141.9(10) ? O3 Sr2 O3 4_555 . 11_555 58.1(13) ? O3 Sr2 O3 4_555 . 12_555 113.5(14) ? O3 Sr2 O3 5_555 . 6_555 99.8(17) ? O3 Sr2 O3 5_555 . 7_555 165.3(7) ? O3 Sr2 O3 5_555 . 8_555 92.3(10) ? O3 Sr2 O3 5_555 . 9_555 69.6(17) ? O3 Sr2 O3 5_555 . 10_555 58.1(13) ? O3 Sr2 O3 5_555 . 11_555 113.5(14) ? O3 Sr2 O3 5_555 . 12_555 141.9(11) ? O3 Sr2 O3 6_555 . 7_555 92.3(17) ? O3 Sr2 O3 6_555 . 8_555 69.6(17) ? O3 Sr2 O3 6_555 . 9_555 165.3(6) ? O3 Sr2 O3 6_555 . 10_555 113.5(14) ? O3 Sr2 O3 6_555 . 11_555 141.9(11) ? O3 Sr2 O3 6_555 . 12_555 58.1(17) ? O3 Sr2 O3 7_555 . 8_555 99.8(10) ? O3 Sr2 O3 7_555 . 9_555 99.8(17) ? O3 Sr2 O3 7_555 . 10_555 124.2(12) ? O3 Sr2 O3 7_555 . 11_555 52.4(13) ? O3 Sr2 O3 7_555 . 12_555 52.4(14) ? O3 Sr2 O3 8_555 . 9_555 99.8(17) ? O3 Sr2 O3 8_555 . 10_555 52.4(13) ? O3 Sr2 O3 8_555 . 11_555 124.2(14) ? O3 Sr2 O3 8_555 . 12_555 52.4(12) ? O3 Sr2 O3 9_555 . 10_555 52.4(14) ? O3 Sr2 O3 9_555 . 11_555 52.4(12) ? O3 Sr2 O3 9_555 . 12_555 124.2(17) ? O3 Sr2 O3 10_555 . 11_555 99.8(10) ? O3 Sr2 O3 10_555 . 12_555 99.8(17) ? O3 Sr2 O3 11_555 . 12_555 99.8(17) ? Si1 Si1 Si1 5_555 . 6_555 120.0(17) ? Si1 Si1 Al1 5_555 . 5_555 0.0(5) ? Si1 Si1 Al1 5_555 . 6_555 120.0(17) ? Si1 Si1 O1 5_555 . 16_555 116.6(13) ? Si1 Si1 O2 5_555 . . 89.48(18) ? Si1 Si1 Si2 5_555 . 16_555 137.6(11) ? Si1 Si1 Al2 5_555 . 16_555 137.6(11) ? Si1 Si1 O3 5_555 . 15_555 120.6(15) ? Si1 Si1 O3 5_555 . 16_555 23.8(7) ? Si1 Si1 Al1 6_555 . 5_555 120.0(17) ? Si1 Si1 Al1 6_555 . 6_555 0.0(5) ? Si1 Si1 O1 6_555 . 16_555 119.2(14) ? Si1 Si1 O2 6_555 . . 89.2(3) ? Si1 Si1 Si2 6_555 . 16_555 102.4(18) ? Si1 Si1 Al2 6_555 . 16_555 102.4(18) ? Si1 Si1 O3 6_555 . 15_555 23.4(5) ? Si1 Si1 O3 6_555 . 16_555 120.6(15) ? Al1 Si1 Al1 5_555 . 6_555 120.0(17) ? Al1 Si1 O1 5_555 . 16_555 116.6(13) ? Al1 Si1 O2 5_555 . . 89.48(18) ? Al1 Si1 Si2 5_555 . 16_555 137.6(11) ? Al1 Si1 Al2 5_555 . 16_555 137.6(11) ? Al1 Si1 O3 5_555 . 15_555 120.6(15) ? Al1 Si1 O3 5_555 . 16_555 23.8(7) ? Al1 Si1 O1 6_555 . 16_555 119.2(14) ? Al1 Si1 O2 6_555 . . 89.2(3) ? Al1 Si1 Si2 6_555 . 16_555 102.4(18) ? Al1 Si1 Al2 6_555 . 16_555 102.4(18) ? Al1 Si1 O3 6_555 . 15_555 23.4(5) ? Al1 Si1 O3 6_555 . 16_555 120.6(15) ? O1 Si1 O2 16_555 . . 112.0(6) ? O1 Si1 Si2 16_555 . 16_555 27.9(9) ? O1 Si1 Al2 16_555 . 16_555 27.9(9) ? O1 Si1 O3 16_555 . 15_555 105.2(12) ? O1 Si1 O3 16_555 . 16_555 102.7(16) ? O2 Si1 Si2 . . 16_555 91.2(2) ? O2 Si1 Al2 . . 16_555 91.2(2) ? O2 Si1 O3 . . 15_555 112.4(6) ? O2 Si1 O3 . . 16_555 113.1(8) ? Si2 Si1 Al2 16_555 . 16_555 0.0(5) ? Si2 Si1 O3 16_555 . 15_555 98.0(16) ? Si2 Si1 O3 16_555 . 16_555 129.5(12) ? Al2 Si1 O3 16_555 . 15_555 98.0(16) ? Al2 Si1 O3 16_555 . 16_555 129.5(12) ? O3 Si1 O3 15_555 . 16_555 110.8(15) ? Si1 Al1 Si1 5_555 . 6_555 120.0(17) ? Si1 Al1 Al1 5_555 . 5_555 0.0(5) ? Si1 Al1 Al1 5_555 . 6_555 120.0(17) ? Si1 Al1 O1 5_555 . 16_555 116.6(13) ? Si1 Al1 O2 5_555 . . 89.48(18) ? Si1 Al1 Si2 5_555 . 16_555 137.6(11) ? Si1 Al1 Al2 5_555 . 16_555 137.6(11) ? Si1 Al1 O3 5_555 . 15_555 120.6(15) ? Si1 Al1 O3 5_555 . 16_555 23.8(7) ? Si1 Al1 Al1 6_555 . 5_555 120.0(17) ? Si1 Al1 Al1 6_555 . 6_555 0.0(5) ? Si1 Al1 O1 6_555 . 16_555 119.2(14) ? Si1 Al1 O2 6_555 . . 89.2(3) ? Si1 Al1 Si2 6_555 . 16_555 102.4(18) ? Si1 Al1 Al2 6_555 . 16_555 102.4(18) ? Si1 Al1 O3 6_555 . 15_555 23.4(5) ? Si1 Al1 O3 6_555 . 16_555 120.6(15) ? Al1 Al1 Al1 5_555 . 6_555 120.0(17) ? Al1 Al1 O1 5_555 . 16_555 116.6(13) ? Al1 Al1 O2 5_555 . . 89.48(18) ? Al1 Al1 Si2 5_555 . 16_555 137.6(11) ? Al1 Al1 Al2 5_555 . 16_555 137.6(11) ? Al1 Al1 O3 5_555 . 15_555 120.6(15) ? Al1 Al1 O3 5_555 . 16_555 23.8(7) ? Al1 Al1 O1 6_555 . 16_555 119.2(14) ? Al1 Al1 O2 6_555 . . 89.2(3) ? Al1 Al1 Si2 6_555 . 16_555 102.4(18) ? Al1 Al1 Al2 6_555 . 16_555 102.4(18) ? Al1 Al1 O3 6_555 . 15_555 23.4(5) ? Al1 Al1 O3 6_555 . 16_555 120.6(15) ? O1 Al1 O2 16_555 . . 112.0(6) ? O1 Al1 Si2 16_555 . 16_555 27.9(9) ? O1 Al1 Al2 16_555 . 16_555 27.9(9) ? O1 Al1 O3 16_555 . 15_555 105.2(12) ? O1 Al1 O3 16_555 . 16_555 102.7(16) ? O2 Al1 Si2 . . 16_555 91.2(2) ? O2 Al1 Al2 . . 16_555 91.2(2) ? O2 Al1 O3 . . 15_555 112.4(6) ? O2 Al1 O3 . . 16_555 113.1(8) ? Si2 Al1 Al2 16_555 . 16_555 0.0(5) ? Si2 Al1 O3 16_555 . 15_555 98.0(16) ? Si2 Al1 O3 16_555 . 16_555 129.5(12) ? Al2 Al1 O3 16_555 . 15_555 98.0(16) ? Al2 Al1 O3 16_555 . 16_555 129.5(12) ? O3 Al1 O3 15_555 . 16_555 110.8(15) ? Ca1 O1 Sr1 . . . 0.0(5) ? Ca1 O1 Si1 . . 16_555 107.8(14) ? Ca1 O1 Al1 . . 16_555 107.8(14) ? Ca1 O1 O1 . . 2_655 91.5(12) ? Ca1 O1 O1 . . 3_665 132.9(10) ? Ca1 O1 O2 . . . 124.6(14) ? Ca1 O1 Si2 . . . 127.6(12) ? Ca1 O1 Al2 . . . 127.6(12) ? Ca1 O1 O3 . . . 69.8(13) ? Ca1 O1 O3 . . 6_555 116.8(9) ? Ca1 O1 O4 . . . 139.0(7) ? Sr1 O1 Si1 . . 16_555 107.8(14) ? Sr1 O1 Al1 . . 16_555 107.8(14) ? Sr1 O1 O1 . . 2_655 91.5(12) ? Sr1 O1 O1 . . 3_665 132.9(10) ? Sr1 O1 O2 . . . 124.6(14) ? Sr1 O1 Si2 . . . 127.6(12) ? Sr1 O1 Al2 . . . 127.6(12) ? Sr1 O1 O3 . . . 69.8(13) ? Sr1 O1 O3 . . 6_555 116.8(9) ? Sr1 O1 O4 . . . 139.0(7) ? Si1 O1 Al1 16_555 . 16_555 0.0(5) ? Si1 O1 O1 16_555 . 2_655 157.7(7) ? Si1 O1 O1 16_555 . 3_665 110.2(14) ? Si1 O1 O2 16_555 . . 33.5(3) ? Si1 O1 Si2 16_555 . . 123.9(15) ? Si1 O1 Al2 16_555 . . 123.9(15) ? Si1 O1 O3 16_555 . . 38.1(11) ? Si1 O1 O3 16_555 . 6_555 37.3(10) ? Si1 O1 O4 16_555 . . 97.3(16) ? Al1 O1 O1 16_555 . 2_655 157.7(7) ? Al1 O1 O1 16_555 . 3_665 110.2(14) ? Al1 O1 O2 16_555 . . 33.5(3) ? Al1 O1 Si2 16_555 . . 123.9(15) ? Al1 O1 Al2 16_555 . . 123.9(15) ? Al1 O1 O3 16_555 . . 38.1(11) ? Al1 O1 O3 16_555 . 6_555 37.3(10) ? Al1 O1 O4 16_555 . . 97.3(16) ? O1 O1 O1 2_655 . 3_665 60.0(13) ? O1 O1 O2 2_655 . . 125.4(9) ? O1 O1 Si2 2_655 . . 36.1(10) ? O1 O1 Al2 2_655 . . 36.1(10) ? O1 O1 O3 2_655 . . 156.6(9) ? O1 O1 O3 2_655 . 6_555 140.9(13) ? O1 O1 O4 2_655 . . 60.4(10) ? O1 O1 O2 3_665 . . 102.4(10) ? O1 O1 Si2 3_665 . . 36.1(10) ? O1 O1 Al2 3_665 . . 36.1(10) ? O1 O1 O3 3_665 . . 143.3(11) ? O1 O1 O3 3_665 . 6_555 80.9(17) ? O1 O1 O4 3_665 . . 60.4(10) ? O2 O1 Si2 . . . 97.8(16) ? O2 O1 Al2 . . . 97.8(16) ? O2 O1 O3 . . . 61.5(10) ? O2 O1 O3 . . 6_555 61.0(9) ? O2 O1 O4 . . . 66.1(18) ? Si2 O1 Al2 . . . 0.0(5) ? Si2 O1 O3 . . . 159.3(7) ? Si2 O1 O3 . . 6_555 109.9(17) ? Si2 O1 O4 . . . 34.2(3) ? Al2 O1 O3 . . . 159.3(7) ? Al2 O1 O3 . . 6_555 109.9(17) ? Al2 O1 O4 . . . 34.2(3) ? O3 O1 O3 . . 6_555 62.4(17) ? O3 O1 O4 . . . 125.8(9) ? O3 O1 O4 6_555 . . 102.8(11) ? Si1 O2 Si1 . . 16_555 177.3(4) ? Si1 O2 Al1 . . . 0.0(5) ? Si1 O2 Al1 . . 16_555 177.3(4) ? Si1 O2 O1 . . . 142.9(10) ? Si1 O2 O1 . . 16_555 34.5(9) ? Si1 O2 O2 . . 5_555 90.52(17) ? Si1 O2 O2 . . 6_555 90.8(3) ? Si1 O2 O3 . . . 147.3(9) ? Si1 O2 O3 . . 6_555 147.2(7) ? Si1 O2 O3 . . 15_555 34.2(7) ? Si1 O2 O3 . . 16_555 33.5(9) ? Si1 O2 O4 . . . 88.79(18) ? Si1 O2 Al1 16_555 . . 177.3(4) ? Si1 O2 Al1 16_555 . 16_555 0.0(5) ? Si1 O2 O1 16_555 . . 34.5(9) ? Si1 O2 O1 16_555 . 16_555 142.9(10) ? Si1 O2 O2 16_555 . 5_555 90.52(17) ? Si1 O2 O2 16_555 . 6_555 90.8(3) ? Si1 O2 O3 16_555 . . 33.5(9) ? Si1 O2 O3 16_555 . 6_555 34.2(7) ? Si1 O2 O3 16_555 . 15_555 147.2(7) ? Si1 O2 O3 16_555 . 16_555 147.3(9) ? Si1 O2 O4 16_555 . . 88.79(18) ? Al1 O2 Al1 . . 16_555 177.3(4) ? Al1 O2 O1 . . . 142.9(10) ? Al1 O2 O1 . . 16_555 34.5(9) ? Al1 O2 O2 . . 5_555 90.52(17) ? Al1 O2 O2 . . 6_555 90.8(3) ? Al1 O2 O3 . . . 147.3(9) ? Al1 O2 O3 . . 6_555 147.2(7) ? Al1 O2 O3 . . 15_555 34.2(7) ? Al1 O2 O3 . . 16_555 33.5(9) ? Al1 O2 O4 . . . 88.79(18) ? Al1 O2 O1 16_555 . . 34.5(9) ? Al1 O2 O1 16_555 . 16_555 142.9(10) ? Al1 O2 O2 16_555 . 5_555 90.52(17) ? Al1 O2 O2 16_555 . 6_555 90.8(3) ? Al1 O2 O3 16_555 . . 33.5(9) ? Al1 O2 O3 16_555 . 6_555 34.2(7) ? Al1 O2 O3 16_555 . 15_555 147.2(7) ? Al1 O2 O3 16_555 . 16_555 147.3(9) ? Al1 O2 O4 16_555 . . 88.79(18) ? O1 O2 O1 . . 16_555 108.4(18) ? O1 O2 O2 . . 5_555 106.2(10) ? O1 O2 O2 . . 6_555 107.9(9) ? O1 O2 O3 . . . 56.4(16) ? O1 O2 O3 . . 6_555 57.9(11) ? O1 O2 O3 . . 15_555 145.2(11) ? O1 O2 O3 . . 16_555 143.7(7) ? O1 O2 O4 . . . 56.4(9) ? O1 O2 O2 16_555 . 5_555 106.2(10) ? O1 O2 O2 16_555 . 6_555 107.9(9) ? O1 O2 O3 16_555 . . 143.7(7) ? O1 O2 O3 16_555 . 6_555 145.2(11) ? O1 O2 O3 16_555 . 15_555 57.9(11) ? O1 O2 O3 16_555 . 16_555 56.4(16) ? O1 O2 O4 16_555 . . 56.4(9) ? O2 O2 O2 5_555 . 6_555 120.0(17) ? O2 O2 O3 5_555 . . 57.1(9) ? O2 O2 O3 5_555 . 6_555 108.4(9) ? O2 O2 O3 5_555 . 15_555 108.4(9) ? O2 O2 O3 5_555 . 16_555 57.1(9) ? O2 O2 O4 5_555 . . 137.3(11) ? O2 O2 O3 6_555 . . 108.2(10) ? O2 O2 O3 6_555 . 6_555 56.7(6) ? O2 O2 O3 6_555 . 15_555 56.7(6) ? O2 O2 O3 6_555 . 16_555 108.2(10) ? O2 O2 O4 6_555 . . 102.7(18) ? O3 O2 O3 . . 6_555 59.6(15) ? O3 O2 O3 . . 15_555 153.2(9) ? O3 O2 O3 . . 16_555 113.9(18) ? O3 O2 O4 . . . 111.5(10) ? O3 O2 O3 6_555 . 15_555 113.1(13) ? O3 O2 O3 6_555 . 16_555 153.2(9) ? O3 O2 O4 6_555 . . 94.3(10) ? O3 O2 O3 15_555 . 16_555 59.6(15) ? O3 O2 O4 15_555 . . 94.3(10) ? O3 O2 O4 16_555 . . 111.5(10) ? Si1 Si2 Si1 16_555 . 17_655 120.0(17) ? Si1 Si2 Si1 16_555 . 18_665 120.0(13) ? Si1 Si2 Al1 16_555 . 16_555 0.0(5) ? Si1 Si2 Al1 16_555 . 17_655 120.0(17) ? Si1 Si2 Al1 16_555 . 18_665 120.0(13) ? Si1 Si2 O1 16_555 . . 28.3(9) ? Si1 Si2 O1 16_555 . 2_655 135.1(13) ? Si1 Si2 O1 16_555 . 3_665 99.9(15) ? Si1 Si2 O4 16_555 . . 90.03(9) ? Si1 Si2 Si1 17_655 . 18_665 120.0(15) ? Si1 Si2 Al1 17_655 . 16_555 120.0(17) ? Si1 Si2 Al1 17_655 . 17_655 0.0(5) ? Si1 Si2 Al1 17_655 . 18_665 120.0(15) ? Si1 Si2 O1 17_655 . . 99.9(18) ? Si1 Si2 O1 17_655 . 2_655 28.3(7) ? Si1 Si2 O1 17_655 . 3_665 135.1(10) ? Si1 Si2 O4 17_655 . . 90.03(9) ? Si1 Si2 Al1 18_665 . 16_555 120.0(13) ? Si1 Si2 Al1 18_665 . 17_655 120.0(15) ? Si1 Si2 Al1 18_665 . 18_665 0.0(5) ? Si1 Si2 O1 18_665 . . 135.1(12) ? Si1 Si2 O1 18_665 . 2_655 99.9(14) ? Si1 Si2 O1 18_665 . 3_665 28.3(8) ? Si1 Si2 O4 18_665 . . 90.03(9) ? Al1 Si2 Al1 16_555 . 17_655 120.0(17) ? Al1 Si2 Al1 16_555 . 18_665 120.0(13) ? Al1 Si2 O1 16_555 . . 28.3(9) ? Al1 Si2 O1 16_555 . 2_655 135.1(13) ? Al1 Si2 O1 16_555 . 3_665 99.9(15) ? Al1 Si2 O4 16_555 . . 90.03(9) ? Al1 Si2 Al1 17_655 . 18_665 120.0(15) ? Al1 Si2 O1 17_655 . . 99.9(18) ? Al1 Si2 O1 17_655 . 2_655 28.3(7) ? Al1 Si2 O1 17_655 . 3_665 135.1(10) ? Al1 Si2 O4 17_655 . . 90.03(9) ? Al1 Si2 O1 18_665 . . 135.1(12) ? Al1 Si2 O1 18_665 . 2_655 99.9(14) ? Al1 Si2 O1 18_665 . 3_665 28.3(8) ? Al1 Si2 O4 18_665 . . 90.03(9) ? O1 Si2 O1 . . 2_655 107.8(17) ? O1 Si2 O1 . . 3_665 107.8(17) ? O1 Si2 O4 . . . 111.1(7) ? O1 Si2 O1 2_655 . 3_665 107.8(10) ? O1 Si2 O4 2_655 . . 111.1(6) ? O1 Si2 O4 3_665 . . 111.1(6) ? Si1 Al2 Si1 16_555 . 17_655 120.0(17) ? Si1 Al2 Si1 16_555 . 18_665 120.0(13) ? Si1 Al2 Al1 16_555 . 16_555 0.0(5) ? Si1 Al2 Al1 16_555 . 17_655 120.0(17) ? Si1 Al2 Al1 16_555 . 18_665 120.0(13) ? Si1 Al2 O1 16_555 . . 28.3(9) ? Si1 Al2 O1 16_555 . 2_655 135.1(13) ? Si1 Al2 O1 16_555 . 3_665 99.9(15) ? Si1 Al2 O4 16_555 . . 90.03(9) ? Si1 Al2 Si1 17_655 . 18_665 120.0(15) ? Si1 Al2 Al1 17_655 . 16_555 120.0(17) ? Si1 Al2 Al1 17_655 . 17_655 0.0(5) ? Si1 Al2 Al1 17_655 . 18_665 120.0(15) ? Si1 Al2 O1 17_655 . . 99.9(18) ? Si1 Al2 O1 17_655 . 2_655 28.3(7) ? Si1 Al2 O1 17_655 . 3_665 135.1(10) ? Si1 Al2 O4 17_655 . . 90.03(9) ? Si1 Al2 Al1 18_665 . 16_555 120.0(13) ? Si1 Al2 Al1 18_665 . 17_655 120.0(15) ? Si1 Al2 Al1 18_665 . 18_665 0.0(5) ? Si1 Al2 O1 18_665 . . 135.1(12) ? Si1 Al2 O1 18_665 . 2_655 99.9(14) ? Si1 Al2 O1 18_665 . 3_665 28.3(8) ? Si1 Al2 O4 18_665 . . 90.03(9) ? Al1 Al2 Al1 16_555 . 17_655 120.0(17) ? Al1 Al2 Al1 16_555 . 18_665 120.0(13) ? Al1 Al2 O1 16_555 . . 28.3(9) ? Al1 Al2 O1 16_555 . 2_655 135.1(13) ? Al1 Al2 O1 16_555 . 3_665 99.9(15) ? Al1 Al2 O4 16_555 . . 90.03(9) ? Al1 Al2 Al1 17_655 . 18_665 120.0(15) ? Al1 Al2 O1 17_655 . . 99.9(18) ? Al1 Al2 O1 17_655 . 2_655 28.3(7) ? Al1 Al2 O1 17_655 . 3_665 135.1(10) ? Al1 Al2 O4 17_655 . . 90.03(9) ? Al1 Al2 O1 18_665 . . 135.1(12) ? Al1 Al2 O1 18_665 . 2_655 99.9(14) ? Al1 Al2 O1 18_665 . 3_665 28.3(8) ? Al1 Al2 O4 18_665 . . 90.03(9) ? O1 Al2 O1 . . 2_655 107.8(17) ? O1 Al2 O1 . . 3_665 107.8(17) ? O1 Al2 O4 . . . 111.1(7) ? O1 Al2 O1 2_655 . 3_665 107.8(10) ? O1 Al2 O4 2_655 . . 111.1(6) ? O1 Al2 O4 3_665 . . 111.1(6) ? Ca1 O3 Sr1 . . . 0.0(5) ? Ca1 O3 K1 . . . 119.2(14) ? Ca1 O3 Sr2 . . . 119.2(14) ? Ca1 O3 Si1 . . 14_555 119.4(12) ? Ca1 O3 Si1 . . 16_555 90.5(16) ? Ca1 O3 Al1 . . 14_555 119.4(12) ? Ca1 O3 Al1 . . 16_555 90.5(16) ? Ca1 O3 O1 . . . 51.4(13) ? Ca1 O3 O1 . . 5_555 82.2(12) ? Ca1 O3 O2 . . . 108.7(15) ? Ca1 O3 O2 . . 5_555 127.4(7) ? Ca1 O3 O3 . . 5_555 129.5(13) ? Ca1 O3 O3 . . 6_555 100.6(12) ? Ca1 O3 O3 . . 8_555 58.3(6) ? Sr1 O3 K1 . . . 119.2(14) ? Sr1 O3 Sr2 . . . 119.2(14) ? Sr1 O3 Si1 . . 14_555 119.4(12) ? Sr1 O3 Si1 . . 16_555 90.5(16) ? Sr1 O3 Al1 . . 14_555 119.4(12) ? Sr1 O3 Al1 . . 16_555 90.5(16) ? Sr1 O3 O1 . . . 51.4(13) ? Sr1 O3 O1 . . 5_555 82.2(12) ? Sr1 O3 O2 . . . 108.7(15) ? Sr1 O3 O2 . . 5_555 127.4(7) ? Sr1 O3 O3 . . 5_555 129.5(13) ? Sr1 O3 O3 . . 6_555 100.6(12) ? Sr1 O3 O3 . . 8_555 58.3(6) ? K1 O3 Sr2 . . . 0.0(5) ? K1 O3 Si1 . . 14_555 97.3(17) ? K1 O3 Si1 . . 16_555 98.0(13) ? K1 O3 Al1 . . 14_555 97.3(17) ? K1 O3 Al1 . . 16_555 98.0(13) ? K1 O3 O1 . . . 116.9(15) ? K1 O3 O1 . . 5_555 114.8(11) ? K1 O3 O2 . . . 110.6(9) ? K1 O3 O2 . . 5_555 110.3(14) ? K1 O3 O3 . . 5_555 63.8(15) ? K1 O3 O3 . . 6_555 63.8(11) ? K1 O3 O3 . . 8_555 61.0(9) ? Sr2 O3 Si1 . . 14_555 97.3(17) ? Sr2 O3 Si1 . . 16_555 98.0(13) ? Sr2 O3 Al1 . . 14_555 97.3(17) ? Sr2 O3 Al1 . . 16_555 98.0(13) ? Sr2 O3 O1 . . . 116.9(15) ? Sr2 O3 O1 . . 5_555 114.8(11) ? Sr2 O3 O2 . . . 110.6(9) ? Sr2 O3 O2 . . 5_555 110.3(14) ? Sr2 O3 O3 . . 5_555 63.8(15) ? Sr2 O3 O3 . . 6_555 63.8(11) ? Sr2 O3 O3 . . 8_555 61.0(9) ? Si1 O3 Si1 14_555 . 16_555 132.8(15) ? Si1 O3 Al1 14_555 . 14_555 0.0(5) ? Si1 O3 Al1 14_555 . 16_555 132.8(15) ? Si1 O3 O1 14_555 . . 144.8(10) ? Si1 O3 O1 14_555 . 5_555 37.6(11) ? Si1 O3 O2 14_555 . . 99.6(16) ? Si1 O3 O2 14_555 . 5_555 33.4(3) ? Si1 O3 O3 14_555 . 5_555 34.3(10) ? Si1 O3 O3 14_555 . 6_555 139.7(12) ? Si1 O3 O3 14_555 . 8_555 128.0(3) ? Si1 O3 Al1 16_555 . 14_555 132.8(15) ? Si1 O3 Al1 16_555 . 16_555 0.0(5) ? Si1 O3 O1 16_555 . . 39.2(10) ? Si1 O3 O1 16_555 . 5_555 145.8(10) ? Si1 O3 O2 16_555 . . 33.4(2) ? Si1 O3 O2 16_555 . 5_555 99.6(17) ? Si1 O3 O3 16_555 . 5_555 139.9(11) ? Si1 O3 O3 16_555 . 6_555 35.0(10) ? Si1 O3 O3 16_555 . 8_555 98.3(12) ? Al1 O3 Al1 14_555 . 16_555 132.8(15) ? Al1 O3 O1 14_555 . . 144.8(10) ? Al1 O3 O1 14_555 . 5_555 37.6(11) ? Al1 O3 O2 14_555 . . 99.6(16) ? Al1 O3 O2 14_555 . 5_555 33.4(3) ? Al1 O3 O3 14_555 . 5_555 34.3(10) ? Al1 O3 O3 14_555 . 6_555 139.7(12) ? Al1 O3 O3 14_555 . 8_555 128.0(3) ? Al1 O3 O1 16_555 . . 39.2(10) ? Al1 O3 O1 16_555 . 5_555 145.8(10) ? Al1 O3 O2 16_555 . . 33.4(2) ? Al1 O3 O2 16_555 . 5_555 99.6(17) ? Al1 O3 O3 16_555 . 5_555 139.9(11) ? Al1 O3 O3 16_555 . 6_555 35.0(10) ? Al1 O3 O3 16_555 . 8_555 98.3(12) ? O1 O3 O1 . . 5_555 122.4(15) ? O1 O3 O2 . . . 62.1(9) ? O1 O3 O2 . . 5_555 118.7(10) ? O1 O3 O3 . . 5_555 178.6(2) ? O1 O3 O3 . . 6_555 60.0(15) ? O1 O3 O3 . . 8_555 79.4(6) ? O1 O3 O2 5_555 . . 118.9(10) ? O1 O3 O2 5_555 . 5_555 61.1(9) ? O1 O3 O3 5_555 . 5_555 57.6(15) ? O1 O3 O3 5_555 . 6_555 177.2(6) ? O1 O3 O3 5_555 . 8_555 105.8(5) ? O2 O3 O2 . . 5_555 66.2(18) ? O2 O3 O3 . . 5_555 116.6(10) ? O2 O3 O3 . . 6_555 60.4(9) ? O2 O3 O3 . . 8_555 131.7(14) ? O2 O3 O3 5_555 . 5_555 60.0(10) ? O2 O3 O3 5_555 . 6_555 116.8(10) ? O2 O3 O3 5_555 . 8_555 161.1(5) ? O3 O3 O3 5_555 . 6_555 120.0(15) ? O3 O3 O3 5_555 . 8_555 102.0(5) ? O3 O3 O3 6_555 . 8_555 75.8(5) ? O1 O4 O1 . . 2_655 59.1(16) ? O1 O4 O1 . . 3_665 59.1(16) ? O1 O4 O1 . . 16_555 110.6(19) ? O1 O4 O1 . . 17_655 146.9(9) ? O1 O4 O1 . . 18_665 146.9(8) ? O1 O4 O2 . . . 57.6(10) ? O1 O4 O2 . . 2_655 95.9(11) ? O1 O4 O2 . . 3_665 115.7(10) ? O1 O4 Si2 . . . 34.7(10) ? O1 O4 Si2 . . 16_555 145.3(10) ? O1 O4 Al2 . . . 34.7(10) ? O1 O4 Al2 . . 16_555 145.3(10) ? O1 O4 O1 2_655 . 3_665 59.1(10) ? O1 O4 O1 2_655 . 16_555 146.9(9) ? O1 O4 O1 2_655 . 17_655 110.6(15) ? O1 O4 O1 2_655 . 18_665 146.9(10) ? O1 O4 O2 2_655 . . 115.7(9) ? O1 O4 O2 2_655 . 2_655 57.6(7) ? O1 O4 O2 2_655 . 3_665 95.9(8) ? O1 O4 Si2 2_655 . . 34.7(7) ? O1 O4 Si2 2_655 . 16_555 145.3(7) ? O1 O4 Al2 2_655 . . 34.7(7) ? O1 O4 Al2 2_655 . 16_555 145.3(7) ? O1 O4 O1 3_665 . 16_555 146.9(8) ? O1 O4 O1 3_665 . 17_655 146.9(10) ? O1 O4 O1 3_665 . 18_665 110.6(15) ? O1 O4 O2 3_665 . . 95.9(10) ? O1 O4 O2 3_665 . 2_655 115.7(7) ? O1 O4 O2 3_665 . 3_665 57.6(8) ? O1 O4 Si2 3_665 . . 34.7(8) ? O1 O4 Si2 3_665 . 16_555 145.3(8) ? O1 O4 Al2 3_665 . . 34.7(8) ? O1 O4 Al2 3_665 . 16_555 145.3(8) ? O1 O4 O1 16_555 . 17_655 59.1(16) ? O1 O4 O1 16_555 . 18_665 59.1(16) ? O1 O4 O2 16_555 . . 57.6(10) ? O1 O4 O2 16_555 . 2_655 95.9(11) ? O1 O4 O2 16_555 . 3_665 115.7(10) ? O1 O4 Si2 16_555 . . 145.3(10) ? O1 O4 Si2 16_555 . 16_555 34.7(10) ? O1 O4 Al2 16_555 . . 145.3(10) ? O1 O4 Al2 16_555 . 16_555 34.7(10) ? O1 O4 O1 17_655 . 18_665 59.1(10) ? O1 O4 O2 17_655 . . 115.7(9) ? O1 O4 O2 17_655 . 2_655 57.6(7) ? O1 O4 O2 17_655 . 3_665 95.9(8) ? O1 O4 Si2 17_655 . . 145.3(7) ? O1 O4 Si2 17_655 . 16_555 34.7(7) ? O1 O4 Al2 17_655 . . 145.3(7) ? O1 O4 Al2 17_655 . 16_555 34.7(7) ? O1 O4 O2 18_665 . . 95.9(10) ? O1 O4 O2 18_665 . 2_655 115.7(7) ? O1 O4 O2 18_665 . 3_665 57.6(8) ? O1 O4 Si2 18_665 . . 145.3(8) ? O1 O4 Si2 18_665 . 16_555 34.7(8) ? O1 O4 Al2 18_665 . . 145.3(8) ? O1 O4 Al2 18_665 . 16_555 34.7(8) ? O2 O4 O2 . . 2_655 120.0(17) ? O2 O4 O2 . . 3_665 120.0(14) ? O2 O4 Si2 . . . 90 ? O2 O4 Si2 . . 16_555 90 ? O2 O4 Al2 . . . 90 ? O2 O4 Al2 . . 16_555 90 ? O2 O4 O2 2_655 . 3_665 120.0(15) ? O2 O4 Si2 2_655 . . 90 ? O2 O4 Si2 2_655 . 16_555 90 ? O2 O4 Al2 2_655 . . 90 ? O2 O4 Al2 2_655 . 16_555 90 ? O2 O4 Si2 3_665 . . 90 ? O2 O4 Si2 3_665 . 16_555 90 ? O2 O4 Al2 3_665 . . 90 ? O2 O4 Al2 3_665 . 16_555 90 ? Si2 O4 Si2 . . 16_555 180.0(5) ? Si2 O4 Al2 . . . 0.0(5) ? Si2 O4 Al2 . . 16_555 180.0(5) ? Si2 O4 Al2 16_555 . . 180.0(5) ? Si2 O4 Al2 16_555 . 16_555 0.0(5) ? Al2 O4 Al2 . . 16_555 180.0(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 4 -17 0 0 0 o -2 5 -16 0 0 0 < 7 -5 -15 0 0 0 < 6 -4 -15 0 0 0 < 5 -3 -15 0 0 0 < -4 7 -15 0 0 0 o 4 -2 -14 0.01 0.01 0 o -5 8 -14 0 0 0 < 0 2 -12 0 0 0 o 9 -8 -11 0 0 0 < -1 3 -11 0 0 0 < 8 -7 -10 0 0 0 < 7 -6 -10 0 0 0 < -3 5 -10 0 0 0 < 6 -5 -9 0.01 0.01 0 o 5 -4 -9 0 0 0 o -4 6 -9 0 0 0 < 3 -2 -8 0 0 0 o -5 7 -8 0 0 0 o -6 8 -8 0 0 0 < -7 9 -7 0 0 0 < 0 1 -6 0 0 0 < -8 10 -6 0 0 0 < -9 11 -5 0 0 0 < 8 -8 -4 0 0 0 < 7 -7 -4 0 0 0 o -3 4 -4 0 0.01 0 o 3 -3 -2 0 0 0 o -6 7 -2 0 0 0 < -7 8 -1 0 0 0 o -8 9 0 0 0 0 < 10 -11 1 0 0 0 < -9 10 1 0 0 0 < 9 -10 2 0 0 0 < 8 -9 2 0 0 0 < -3 3 2 0 0 0 o 7 -8 3 0 0 0 o 6 -7 3 0 0 0 < 4 -5 4 0 0 0 o -5 5 4 0 0 0 o 1 -2 6 0 0 0 < -8 8 6 0 0 0 o -2 1 8 0 0 0 < -9 9 8 0 0 0 o -10 10 8 0 0 0 < 8 -10 9 0 0 0 < 7 -9 9 0 0 0 < -3 2 9 0 0 0 o 7 -9 10 0 0 0 o 6 -8 10 0 0 0 o -4 3 10 0 0 0 o 5 -7 11 0 0 0 < 4 -6 11 0 0 0 < -5 4 11 0 0 0 < -6 5 11 0 0 0 o 3 -5 12 0 0 0 < 2 -4 12 0 0 0 < -6 5 12 0 0 0 o -7 6 12 0 0 0 < 1 -3 13 0 0 0 < -7 6 13 0 0 0 < -8 7 13 0 0 0 < 0 -2 14 0 0 0 < -1 -1 14 0 0 0 o -3 1 16 0 0 0 < 6 -4 -16 0 0 0 o 5 -3 -16 0 0 0 < 3 -1 -15 0 0 0 < 2 0 -14 0 0 0 o 1 1 -14 0 0 0 < -2 4 -12 0 0 0 < 9 -8 -11 0 0 0 < 8 -7 -11 0 0 0 o -3 5 -11 0 0 0 < -4 6 -11 0 0 0 < 7 -6 -10 0 0 0 < 6 -5 -10 0 0 0 o -5 7 -10 0 0 0 o 5 -4 -9 0 0 0 < 4 -3 -9 0.01 0.01 0 o -6 8 -9 0 0 0 < 2 -1 -8 0 0 0 < -7 9 -8 0 0 0 < -8 10 -8 0 0 0 < -8 10 -7 0 0 0 < -9 11 -7 0 0 0 < -1 2 -6 0 0 0 < -3 4 -5 0.01 0.01 0 o 10 -10 -4 0 0 0 < 9 -9 -4 0 0 0 < 8 -8 -4 0 0 0 < -4 5 -4 0 0 0 o -6 7 -3 0 0 0 o 4 -4 -2 0.02 0.02 0 o -7 8 -2 0 0 0 < -8 9 -1 0 0 0 < -9 10 0 0 0 0 < -3 3 2 0 0 0 o 10 -11 3 0 0 0 < 9 -10 3 0 0 0 < 8 -9 3 0 0 0 < 7 -8 4 0 0 0 o 6 -7 4 0 0 0 < 5 -6 5 0 0 0 o 4 -5 5 0 0 0 < 2 -3 6 0 0 0 < -8 8 6 0 0 0 < -1 0 8 0 0 0 < -10 10 8 0 0 0 o -3 2 10 0 0 0 < -4 3 10 0 0 0 < -5 4 11 0 0 0 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0 0 0 < -9 -3 -1 0 0 0 < -3 -2 -1 0.01 0.01 0 o 9 1 -1 0 0 0 < -6 -1 0 0 0 0 o -5 -1 0 0 0 0 o 4 1 0 0 0 0 o 7 2 0 0 0 0 o 6 3 1 0 0 0 < -11 1 2 0 0 0 < -10 1 2 0 0 0 < -4 2 2 0.01 0 0 o 4 4 2 0 0 0 < 7 5 2 0 0 0 < -7 3 3 0 0 0 < 2 5 3 0 0 0 < 5 6 3 0 0 0 < -10 4 4 0 0 0 < -9 4 4 0 0 0 < 1 6 4 0 0 0 < 4 7 4 0 0 0 o -11 5 5 0 0 0 < -1 7 5 0 0 0 < 2 8 5 0 0 0 < -9 7 6 0 0 0 < -8 7 6 0 0 0 < -4 8 6 0 0 0 o -3 8 6 0 0 0 < 0 9 6 0 0 0 o -10 8 7 0 0 0 < -6 9 7 0 0 0 < -2 10 7 0 0 0 < -9 10 8 0 0 0 < -8 10 8 0 0 0 < -4 11 8 0 0 0 o # start Validation Reply Form _vrf_ATOM007_I ; PROBLEM: _atom_site_aniso_label is missing RESPONSE: All atoms were refined with one isotropic displacement parameter. ; _vrf_PLAT183_I ; PROBLEM: Missing _cell_measurement_reflns_used Value .... Please Do ! RESPONSE: Cell parameters were determined by the software PETS. No output information for this parameter was given. ; _vrf_PLAT184_I ; PROBLEM: Missing _cell_measurement_theta_min Value ...... Please Do ! RESPONSE: Cell parameters were determined by the software PETS. No output information for this parameter was given. ; _vrf_PLAT185_I ; PROBLEM: Missing _cell_measurement_theta_max Value ...... Please Do ! RESPONSE: Cell parameters were determined by the software PETS. No output information for this parameter was given. ; _vrf_PLAT881_I ; PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ... Please Do ! RESPONSE: Data were refined dynamically considering separetely each electron diffraction pattern. ; # end Validation Reply Form