data_touretite _audit_creation_date 2023-12-21 _audit_creation_method ; Olex2 1.1 (compiled 2011.02.15 svn.r1672, GUI svn.r3494) ; _chemical_name_common ? _chemical_name_systematic Touretite _chemical_formula_moiety '24(Al0.1667 B0.47 Be0.1817 Cs0.0143 Li0.035 O1.1667)' _chemical_formula_sum 'Al4 B11.28 Be4.36 Cs0.34 Li0.84 O28' _chemical_formula_weight 768.41 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Be' 'Be' 0.0005 0.0002 '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' 'O' 'O' 0.0106 0.0060 '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' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Li' 'Li' -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'cubic' _space_group_IT_number 215 _space_group_name_H-M_alt 'P -4 3 m' _space_group_name_Hall 'P -4 2 3' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 '-x, z, -y' 6 'x, -y, -z' 7 '-x, -z, y' 8 '-z, -y, x' 9 '-x, y, -z' 10 'z, -y, -x' 11 'z, x, y' 12 'y, z, x' 13 '-y, -z, x' 14 'z, -x, -y' 15 '-y, z, -x' 16 '-z, -x, y' 17 '-z, x, -y' 18 'y, -z, -x' 19 '-y, -x, z' 20 'y, x, z' 21 'x, -z, -y' 22 'x, z, y' 23 '-z, y, -x' 24 'z, y, x' _cell_length_a 7.31202(15) _cell_length_b 7.31202(15) _cell_length_c 7.31202(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 390.942(14) _cell_formula_units_Z 1 _cell_measurement_reflns_used 226 _cell_measurement_temperature 295.0 _cell_measurement_theta_max 28.76 _cell_measurement_theta_min 2.79 _exptl_absorpt_coefficient_mu 1.276 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour 'clear light pink' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 3.264 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 364 _exptl_crystal_size_max 0.244 _exptl_crystal_size_mid 0.188 _exptl_crystal_size_min 0.149 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_unetI/netI 0.0153 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2878 _diffrn_reflns_theta_full 28.76 _diffrn_reflns_theta_max 28.76 _diffrn_reflns_theta_min 2.79 _diffrn_ambient_temperature 295.0 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Rigaku Xcalibur' _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 225 _reflns_number_total 226 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _refine_diff_density_max 1.297 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.152 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.07(13) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.210 _refine_ls_matrix_type full _refine_ls_number_parameters 21 _refine_ls_number_reflns 226 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0444 _refine_ls_R_factor_gt 0.0444 _refine_ls_restrained_S_all 1.207 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.8305P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1195 _refine_ls_wR_factor_ref 0.1195 _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. ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 Cs Cs 0.5000 0.5000 0.5000 0.0327(13) Uani 0.342(6) 24 d SP . . Be2 Be 0.2415(8) 0.2415(8) 0.7585(8) 0.013(2) Uani 0.91 6 d SP . . O2 O 0.8630(3) 0.4026(4) 0.8630(3) 0.0025(6) Uiso 1 2 d S . . O1 O 0.1187(4) 0.1187(4) 0.8813(4) 0.0062(12) Uani 1 6 d S . . Al Al 0.85973(17) 0.14027(17) 0.85973(17) 0.0064(5) Uani 1 6 d S . . O3 O 0.9012(4) 0.6355(3) 0.6355(3) 0.0019(7) Uiso 1 2 d S . . B1 B 1.0000 0.5000 0.7497(5) 0.0017(10) Uiso 0.94 2 d SP . . Li2 Li 0.2415(8) 0.2415(8) 0.7585(8) 0.013(2) Uani 0.09 6 d SP . . Be1 Be 1.0000 0.5000 0.7497(5) 0.0017(10) Uiso 0.06 2 d SP . . Li Li 0.5000 0.5000 0.5000 0.0327(13) Uani 0.478(7) 24 d SP . . 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 Cs 0.0327(13) 0.0327(13) 0.0327(13) 0.000 0.000 0.000 Be2 0.013(2) 0.013(2) 0.013(2) 0.001(2) 0.001(2) -0.001(2) O1 0.0062(12) 0.0062(12) 0.0062(12) 0.0007(10) 0.0007(10) -0.0007(10) Al 0.0064(5) 0.0064(5) 0.0064(5) -0.0005(5) 0.0005(5) -0.0005(5) Li2 0.013(2) 0.013(2) 0.013(2) 0.001(2) 0.001(2) -0.001(2) Li 0.0327(13) 0.0327(13) 0.0327(13) 0.000 0.000 0.000 _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 Cs O3 3.251(3) 11 ? Cs O3 3.251(3) 12 ? Cs O3 3.251(3) 6_566 ? Cs O3 3.251(3) 4_656 ? Cs O3 3.251(3) 15_656 ? Cs O3 3.251(3) 10_566 ? Cs O3 3.251(3) 5_656 ? Cs O3 3.251(3) 2_566 ? Cs O3 3.251(3) 8_665 ? Cs O3 3.251(3) 16_665 ? Cs O3 3.251(3) 3_665 ? Cs O3 3.251(3) . ? Be2 O1 1.555(12) . ? Be2 O3 1.645(4) 8_665 ? Be2 O3 1.645(4) 16_665 ? Be2 O3 1.645(4) 3_665 ? Be2 Be1 2.5875(5) 13_665 ? Be2 Be1 2.5875(5) 8_665 ? Be2 Be1 2.5875(5) 19_665 ? Be2 Be1 2.5875(5) 1_455 ? Be2 Be1 2.5875(5) 7_665 ? Be2 Be1 2.5875(5) 16_665 ? O2 Al 1.918(3) . ? O2 B1 1.482(3) . ? O2 B1 1.482(3) 10_567 ? O2 Be1 1.482(3) 10_567 ? O1 Al 1.907(3) 3_655 ? O1 Al 1.907(3) 1_455 ? O1 Al 1.907(3) 2_567 ? Al O2 1.918(3) 13_665 ? Al O2 1.918(3) 14_566 ? Al O1 1.907(3) 4_657 ? Al O1 1.907(3) 1_655 ? Al O1 1.907(3) 3_655 ? Al Al 2.901(3) 3_755 ? Al Al 2.901(3) 4_647 ? Al Al 2.901(4) 2_667 ? Al Li2 2.981(9) 1_655 ? Al Li2 2.981(9) 4_657 ? Al Li2 2.981(9) 3_655 ? O3 Be2 1.645(4) 3_665 ? O3 B1 1.483(3) 5_756 ? O3 B1 1.483(3) . ? O3 Li2 1.645(4) 3_665 ? O3 Be1 1.483(3) 5_756 ? B1 O2 1.482(3) 3_765 ? B1 O3 1.483(3) 3_765 ? B1 Li2 2.5875(5) 3_665 ? B1 Li2 2.5875(5) 1_655 ? 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 O3 Cs O3 50.00(8) 11 12 ? O3 Cs O3 95.327(18) 11 6_566 ? O3 Cs O3 95.327(18) 12 6_566 ? O3 Cs O3 51.05(9) 11 4_656 ? O3 Cs O3 95.327(18) 12 4_656 ? O3 Cs O3 117.20(3) 6_566 4_656 ? O3 Cs O3 95.327(18) 11 15_656 ? O3 Cs O3 144.52(6) 12 15_656 ? O3 Cs O3 95.327(18) 6_566 15_656 ? O3 Cs O3 50.00(8) 4_656 15_656 ? O3 Cs O3 117.20(3) 11 10_566 ? O3 Cs O3 144.52(6) 12 10_566 ? O3 Cs O3 50.00(8) 6_566 10_566 ? O3 Cs O3 95.327(18) 4_656 10_566 ? O3 Cs O3 51.05(9) 15_656 10_566 ? O3 Cs O3 95.327(18) 11 5_656 ? O3 Cs O3 117.20(3) 12 5_656 ? O3 Cs O3 144.52(6) 6_566 5_656 ? O3 Cs O3 50.00(8) 4_656 5_656 ? O3 Cs O3 50.00(8) 15_656 5_656 ? O3 Cs O3 95.327(18) 10_566 5_656 ? O3 Cs O3 117.20(3) 12 2_566 ? O3 Cs O3 144.52(6) 11 2_566 ? O3 Cs O3 50.00(8) 6_566 2_566 ? O3 Cs O3 144.52(6) 4_656 2_566 ? O3 Cs O3 95.327(18) 15_656 2_566 ? O3 Cs O3 50.00(8) 10_566 2_566 ? O3 Cs O3 117.20(3) 5_656 2_566 ? O3 Cs O3 95.327(18) 11 8_665 ? O3 Cs O3 51.05(9) 12 8_665 ? O3 Cs O3 117.20(3) 6_566 8_665 ? O3 Cs O3 117.20(3) 4_656 8_665 ? O3 Cs O3 144.52(6) 15_656 8_665 ? O3 Cs O3 144.52(6) 10_566 8_665 ? O3 Cs O3 95.327(18) 5_656 8_665 ? O3 Cs O3 95.327(18) 2_566 8_665 ? O3 Cs O3 144.52(6) 11 16_665 ? O3 Cs O3 95.327(18) 12 16_665 ? O3 Cs O3 95.327(18) 6_566 16_665 ? O3 Cs O3 144.52(6) 4_656 16_665 ? O3 Cs O3 117.20(3) 15_656 16_665 ? O3 Cs O3 95.327(18) 10_566 16_665 ? O3 Cs O3 95.327(18) 5_656 16_665 ? O3 Cs O3 51.05(9) 2_566 16_665 ? O3 Cs O3 50.00(8) 8_665 16_665 ? O3 Cs O3 117.20(3) 11 3_665 ? O3 Cs O3 95.327(18) 12 3_665 ? O3 Cs O3 144.52(6) 6_566 3_665 ? O3 Cs O3 95.327(18) 4_656 3_665 ? O3 Cs O3 95.327(18) 15_656 3_665 ? O3 Cs O3 117.20(3) 10_566 3_665 ? O3 Cs O3 51.05(9) 5_656 3_665 ? O3 Cs O3 95.327(18) 2_566 3_665 ? O3 Cs O3 50.00(8) 8_665 3_665 ? O3 Cs O3 50.00(8) 16_665 3_665 ? O3 Cs O3 50.00(8) 11 . ? O3 Cs O3 50.00(8) 12 . ? O3 Cs O3 51.05(9) 6_566 . ? O3 Cs O3 95.327(18) 4_656 . ? O3 Cs O3 117.20(3) 15_656 . ? O3 Cs O3 95.327(18) 10_566 . ? O3 Cs O3 144.52(6) 5_656 . ? O3 Cs O3 95.327(18) 2_566 . ? O3 Cs O3 95.327(18) 8_665 . ? O3 Cs O3 144.52(6) 3_665 . ? O3 Cs O3 117.20(3) 16_665 . ? O1 Be2 Cs 180.0(8) . . ? O1 Be2 O3 105.4(4) . 16_665 ? O1 Be2 O3 105.4(4) . 8_665 ? O1 Be2 O3 105.4(4) . 3_665 ? O1 Be2 Be1 92.4(2) . 19_665 ? O1 Be2 Be1 92.4(2) . 1_455 ? O1 Be2 Be1 92.4(2) . 8_665 ? O1 Be2 Be1 92.4(2) . 16_665 ? O1 Be2 Be1 92.4(2) . 7_665 ? O1 Be2 Be1 92.4(2) . 13_665 ? O3 Be2 Cs 74.6(4) 8_665 . ? O3 Be2 Cs 74.6(4) 16_665 . ? O3 Be2 Cs 74.6(4) 3_665 . ? O3 Be2 O3 113.2(3) 8_665 16_665 ? O3 Be2 O3 113.2(3) 8_665 3_665 ? O3 Be2 O3 113.2(3) 16_665 3_665 ? O3 Be2 Be1 145.4(3) 16_665 8_665 ? O3 Be2 Be1 89.40(10) 3_665 8_665 ? O3 Be2 Be1 32.24(10) 8_665 8_665 ? O3 Be2 Be1 89.40(10) 8_665 1_455 ? O3 Be2 Be1 145.4(3) 16_665 1_455 ? O3 Be2 Be1 32.24(10) 3_665 1_455 ? O3 Be2 Be1 89.40(10) 8_665 19_665 ? O3 Be2 Be1 145.4(3) 3_665 19_665 ? O3 Be2 Be1 32.24(10) 16_665 19_665 ? O3 Be2 Be1 145.4(3) 3_665 13_665 ? O3 Be2 Be1 145.4(3) 8_665 7_665 ? O3 Be2 Be1 32.24(10) 3_665 7_665 ? O3 Be2 Be1 89.40(10) 16_665 7_665 ? O3 Be2 Be1 89.40(10) 16_665 13_665 ? O3 Be2 Be1 145.4(3) 8_665 16_665 ? O3 Be2 Be1 32.24(10) 16_665 16_665 ? O3 Be2 Be1 32.24(10) 8_665 13_665 ? O3 Be2 Be1 89.40(10) 3_665 16_665 ? Be1 Be2 Cs 87.6(2) 1_455 . ? Be1 Be2 Cs 87.6(2) 19_665 . ? Be1 Be2 Cs 87.6(2) 8_665 . ? Be1 Be2 Cs 87.6(2) 13_665 . ? Be1 Be2 Cs 87.6(2) 16_665 . ? Be1 Be2 Cs 87.6(2) 7_665 . ? Be1 Be2 Be1 119.82(4) 13_665 16_665 ? Be1 Be2 Be1 175.2(5) 8_665 16_665 ? Be1 Be2 Be1 59.86(15) 19_665 16_665 ? Be1 Be2 Be1 119.82(4) 1_455 16_665 ? Be1 Be2 Be1 60.03(14) 7_665 16_665 ? Be1 Be2 Be1 60.03(14) 13_665 19_665 ? Be1 Be2 Be1 119.82(4) 8_665 19_665 ? Be1 Be2 Be1 59.86(15) 13_665 8_665 ? Be1 Be2 Be1 59.86(15) 1_455 7_665 ? Be1 Be2 Be1 119.82(4) 19_665 7_665 ? Be1 Be2 Be1 119.82(4) 8_665 7_665 ? Be1 Be2 Be1 175.2(5) 13_665 7_665 ? Be1 Be2 Be1 175.2(5) 19_665 1_455 ? Be1 Be2 Be1 60.03(14) 8_665 1_455 ? Be1 Be2 Be1 119.82(4) 13_665 1_455 ? B1 O2 Al 118.81(11) . . ? B1 O2 Al 118.81(11) 10_567 . ? B1 O2 B1 121.6(2) . 10_567 ? B1 O2 Be1 121.6(2) . 10_567 ? Be1 O2 Al 118.81(11) 10_567 . ? Be1 O2 B1 0.0(3) 10_567 10_567 ? Be2 O1 Al 118.54(15) . 3_655 ? Be2 O1 Al 118.54(15) . 1_455 ? Be2 O1 Al 118.54(15) . 2_567 ? Al O1 Al 99.06(19) 3_655 1_455 ? Al O1 Al 99.06(19) 3_655 2_567 ? Al O1 Al 99.06(19) 1_455 2_567 ? O2 Al O2 91.41(14) . 13_665 ? O2 Al O2 91.41(14) 14_566 13_665 ? O2 Al O2 91.41(14) . 14_566 ? O2 Al Al 134.29(7) . 4_647 ? O2 Al Al 134.29(7) 13_665 2_667 ? O2 Al Al 134.29(7) 14_566 4_647 ? O2 Al Al 89.00(10) 13_665 4_647 ? O2 Al Al 134.29(7) 14_566 2_667 ? O2 Al Al 134.29(7) 13_665 3_755 ? O2 Al Al 89.00(10) 14_566 3_755 ? O2 Al Al 89.00(10) . 2_667 ? O2 Al Al 134.29(7) . 3_755 ? O2 Al Li2 75.12(10) . 4_657 ? O2 Al Li2 160.44(16) 13_665 1_655 ? O2 Al Li2 160.45(16) 14_566 4_657 ? O2 Al Li2 75.12(10) 13_665 4_657 ? O2 Al Li2 75.12(10) 14_566 1_655 ? O2 Al Li2 160.45(16) . 3_655 ? O2 Al Li2 75.12(10) 14_566 3_655 ? O2 Al Li2 75.12(10) . 1_655 ? O2 Al Li2 75.12(10) 13_665 3_655 ? O1 Al O2 172.28(19) 4_657 14_566 ? O1 Al O2 93.98(12) 3_655 14_566 ? O1 Al O2 172.28(19) 3_655 . ? O1 Al O2 93.98(12) 1_655 14_566 ? O1 Al O2 93.98(12) 4_657 . ? O1 Al O2 93.98(12) 1_655 . ? O1 Al O2 93.98(12) 3_655 13_665 ? O1 Al O2 172.28(19) 1_655 13_665 ? O1 Al O2 93.98(12) 4_657 13_665 ? O1 Al O1 80.1(2) 4_657 3_655 ? O1 Al O1 80.1(2) 1_655 4_657 ? O1 Al O1 80.1(2) 1_655 3_655 ? O1 Al Al 40.47(9) 1_655 3_755 ? O1 Al Al 83.28(15) 3_655 2_667 ? O1 Al Al 83.28(15) 4_657 3_755 ? O1 Al Al 40.47(9) 3_655 3_755 ? O1 Al Al 83.28(15) 1_655 4_647 ? O1 Al Al 40.47(9) 4_657 2_667 ? O1 Al Al 40.47(9) 4_657 4_647 ? O1 Al Al 40.47(9) 3_655 4_647 ? O1 Al Al 40.47(9) 1_655 2_667 ? O1 Al Li2 100.93(13) 4_657 3_655 ? O1 Al Li2 100.93(13) 1_655 3_655 ? O1 Al Li2 100.93(13) 3_655 1_655 ? O1 Al Li2 100.93(13) 4_657 1_655 ? O1 Al Li2 27.28(18) 3_655 3_655 ? O1 Al Li2 100.93(13) 3_655 4_657 ? O1 Al Li2 27.28(18) 4_657 4_657 ? O1 Al Li2 27.28(18) 1_655 1_655 ? O1 Al Li2 100.93(13) 1_655 4_657 ? Al Al Al 60.001(1) 3_755 4_647 ? Al Al Al 60.0 3_755 2_667 ? Al Al Al 60.0 4_647 2_667 ? Al Al Li2 110.56(12) 3_755 4_657 ? Al Al Li2 60.89(10) 3_755 1_655 ? Al Al Li2 60.89(10) 2_667 4_657 ? Al Al Li2 60.89(10) 4_647 4_657 ? Al Al Li2 110.56(12) 4_647 1_655 ? Al Al Li2 60.89(10) 3_755 3_655 ? Al Al Li2 60.89(10) 4_647 3_655 ? Al Al Li2 60.89(10) 2_667 1_655 ? Al Al Li2 110.56(12) 2_667 3_655 ? Li2 Al Li2 113.79(10) 1_655 4_657 ? Li2 Al Li2 113.79(10) 1_655 3_655 ? Li2 Al Li2 113.79(10) 4_657 3_655 ? Be2 O3 Cs 76.2(4) 3_665 . ? B1 O3 Cs 114.05(12) . . ? B1 O3 Cs 114.05(12) 5_756 . ? B1 O3 Be2 111.5(2) 5_756 3_665 ? B1 O3 Be2 111.5(2) . 3_665 ? B1 O3 B1 121.0(2) 5_756 . ? B1 O3 Li2 111.5(2) . 3_665 ? B1 O3 Li2 111.5(2) 5_756 3_665 ? Li2 O3 Cs 76.2(4) 3_665 . ? Li2 O3 Be2 0.0(3) 3_665 3_665 ? Be1 O3 Cs 114.05(12) 5_756 . ? Be1 O3 Be2 111.5(2) 5_756 3_665 ? Be1 O3 B1 121.0(2) 5_756 . ? Be1 O3 B1 0.0(3) 5_756 5_756 ? Be1 O3 Li2 111.5(2) 5_756 3_665 ? O2 B1 O2 112.1(3) 3_765 . ? O2 B1 O3 107.84(14) . . ? O2 B1 O3 108.84(14) 3_765 . ? O2 B1 O3 108.84(14) . 3_765 ? O2 B1 O3 107.84(14) 3_765 3_765 ? O2 B1 Li2 95.5(2) 3_765 3_665 ? O2 B1 Li2 95.5(2) . 1_655 ? O2 B1 Li2 82.87(13) 3_765 1_655 ? O2 B1 Li2 82.87(13) . 3_665 ? O3 B1 O3 111.5(3) . 3_765 ? O3 B1 Li2 146.5(3) 3_765 3_665 ? O3 B1 Li2 36.28(15) . 3_665 ? O3 B1 Li2 36.28(15) 3_765 1_655 ? O3 B1 Li2 146.5(3) . 1_655 ? Li2 B1 Li2 177.1(3) 3_665 1_655 ? # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # _shelx_title ' Kenolondonite in P-43m #215' _shelx_refln_list_code 4 _shelx_F_calc_maximum 125.92 _reflns_d_resolution_high 0.7386 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x, z, -y' 'x, -y, -z' '-x, -z, y' '-z, -y, x' '-x, y, -z' 'z, -y, -x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' _shelx_F_squared_multiplier 1.000 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 0 0 1 1181.38 869.38 5.65 o -1 1 1 29.82 23.50 1.21 o 0 1 1 3.09 11.87 0.43 o 1 1 1 32.76 25.43 0.88 o 0 0 2 297.32 417.91 4.37 o -1 1 2 2323.52 2725.96 12.12 o 0 1 2 378.42 402.87 1.88 o 1 1 2 2271.52 2681.79 11.28 o -2 2 2 9897.57 10761.59 114.99 o -1 2 2 296.26 254.81 2.60 o 0 2 2 91.70 123.00 1.66 o 1 2 2 319.63 273.03 2.39 o 2 2 2 10136.34 10903.62 89.24 o 0 0 3 3753.24 3301.01 21.56 o -1 1 3 1121.04 1049.08 7.33 o 0 1 3 148.27 152.50 1.43 o 1 1 3 1141.21 1073.27 6.76 o -2 2 3 176.68 148.47 2.62 o -1 2 3 905.52 1109.12 5.75 o 0 2 3 46.21 47.76 0.90 o 1 2 3 843.35 1054.27 5.41 o 2 2 3 178.51 151.42 2.29 o -3 3 3 982.97 893.15 19.71 o -2 3 3 918.37 1063.38 9.94 o -1 3 3 143.50 155.99 2.45 o 0 3 3 1714.83 1815.36 11.50 o 1 3 3 129.24 132.77 2.60 o 2 3 3 881.19 1032.42 7.58 o 3 3 3 984.82 906.40 11.78 o 0 0 4 9783.05 10574.14 69.91 o -1 1 4 728.91 867.38 7.26 o 0 1 4 1688.54 1530.19 7.25 o 1 1 4 783.74 918.84 6.32 o -2 2 4 296.15 283.37 4.07 o -1 2 4 183.00 167.20 2.00 o 0 2 4 198.42 221.88 2.52 o 1 2 4 163.01 147.05 1.99 o 2 2 4 325.76 313.23 4.36 o -3 3 4 709.64 752.68 8.86 o -2 3 4 176.08 173.05 2.52 o -1 3 4 550.86 546.62 3.98 o 0 3 4 447.60 434.39 3.91 o 1 3 4 600.52 592.63 4.48 o 2 3 4 163.77 151.74 2.22 o 3 3 4 730.78 783.83 9.71 o -4 4 4 1532.36 1588.06 68.96 o -3 4 4 968.27 863.69 14.58 o -2 4 4 166.77 177.03 4.67 o -1 4 4 202.28 188.68 4.03 o 0 4 4 15856.76 15012.59 112.85 o 1 4 4 208.29 195.39 3.24 o 2 4 4 151.09 157.79 3.75 o 3 4 4 971.56 869.45 10.27 o 4 4 4 1537.44 1686.45 27.67 o 0 0 5 707.07 626.40 8.23 o -1 1 5 684.41 598.17 6.50 o 0 1 5 75.92 67.41 1.32 o 1 1 5 653.28 568.67 6.11 o -2 2 5 339.04 318.61 4.94 o -1 2 5 203.65 214.54 2.89 o 0 2 5 92.97 71.08 1.73 o 1 2 5 220.61 232.12 2.47 o 2 2 5 311.04 292.65 4.73 o -3 3 5 264.20 250.11 9.04 o -2 3 5 529.21 559.45 6.34 o -1 3 5 2.51 5.98 0.57 o 0 3 5 0.67 6.63 0.69 o 1 3 5 1.28 4.05 0.61 o 2 3 5 548.04 562.19 5.38 o 3 3 5 255.31 235.19 5.15 o -4 4 5 245.10 221.94 7.74 o -3 4 5 194.89 195.18 4.66 o -2 4 5 134.22 128.42 3.21 o -1 4 5 429.38 443.46 5.46 o 0 4 5 67.56 52.10 1.76 o 1 4 5 392.70 397.94 4.49 o 2 4 5 146.88 132.57 2.60 o 3 4 5 175.60 172.48 3.10 o 4 4 5 241.12 225.31 5.85 o -5 5 5 318.16 357.51 18.74 o -4 5 5 185.16 175.71 7.18 o -3 5 5 205.86 190.27 6.50 o -2 5 5 199.53 193.44 6.37 o -1 5 5 67.58 62.36 3.17 o 0 5 5 17.81 9.10 1.62 o 1 5 5 80.61 76.62 2.96 o 2 5 5 207.04 194.54 5.40 o 3 5 5 217.95 198.59 5.32 o 4 5 5 201.70 198.67 6.91 o 5 5 5 304.12 333.51 17.73 o 0 0 6 383.20 417.80 8.69 o -1 1 6 374.63 403.40 6.04 o 0 1 6 1.89 2.97 0.59 o 1 1 6 411.27 440.45 7.14 o -2 2 6 1591.80 1588.19 15.70 o -1 2 6 145.50 130.01 2.49 o 0 2 6 46.67 33.42 1.32 o 1 2 6 132.96 116.74 2.51 o 2 2 6 1533.70 1554.63 15.12 o -3 3 6 222.59 197.57 6.09 o -2 3 6 29.22 26.33 1.63 o -1 3 6 741.46 741.84 7.24 o 0 3 6 228.26 215.29 3.61 o 1 3 6 758.40 761.40 7.12 o 2 3 6 27.06 20.95 1.26 o 3 3 6 245.72 225.59 5.55 o -4 4 6 142.53 140.37 5.94 o -3 4 6 20.05 18.99 1.70 o -2 4 6 119.29 123.16 3.77 o -1 4 6 147.03 149.31 3.69 o 0 4 6 1.20 2.18 0.88 o 1 4 6 155.78 158.72 3.37 o 2 4 6 104.08 110.59 2.77 o 3 4 6 24.24 24.19 1.43 o 4 4 6 151.02 148.08 4.94 o -5 5 6 8.06 15.79 5.24 o -4 5 6 40.37 46.62 2.80 o -3 5 6 163.52 190.29 5.05 o -2 5 6 109.95 93.17 3.42 o -1 5 6 483.17 509.91 7.31 o 0 5 6 51.80 63.43 2.58 o 1 5 6 478.96 498.33 7.13 o 2 5 6 121.73 115.87 3.03 o 3 5 6 148.52 173.10 4.09 o 4 5 6 35.68 42.37 2.29 o 5 5 6 10.43 18.96 3.22 o -4 6 6 75.21 63.08 7.82 o -3 6 6 56.16 57.25 4.42 o -2 6 6 614.78 604.01 13.87 o -1 6 6 21.64 19.89 3.06 o 0 6 6 1.25 4.95 1.55 o 1 6 6 26.41 22.35 2.46 o 2 6 6 636.62 628.67 11.49 o 3 6 6 56.21 60.93 4.09 o 4 6 6 81.62 83.70 6.13 o 5 6 6 49.62 35.33 8.32 o 0 0 7 349.47 402.08 8.35 o -1 1 7 66.29 68.66 3.14 o 0 1 7 327.44 342.21 4.12 o 1 1 7 74.65 79.40 3.10 o -2 2 7 47.16 40.32 2.28 o -1 2 7 262.09 250.44 3.67 o 0 2 7 57.39 50.73 1.75 o 1 2 7 272.19 261.68 4.38 o 2 2 7 52.90 42.19 2.69 o -3 3 7 172.80 157.17 5.70 o -2 3 7 117.24 117.90 3.79 o -1 3 7 309.46 310.06 5.08 o 0 3 7 1198.64 1204.09 11.53 o 1 3 7 309.27 306.85 5.47 o 2 3 7 125.98 130.08 3.41 o 3 3 7 178.63 171.51 5.87 o -4 4 7 134.10 123.16 5.85 o -3 4 7 628.96 678.96 9.34 o -2 4 7 1.24 6.29 1.26 o -1 4 7 239.12 240.25 5.37 o 0 4 7 673.65 673.38 8.05 o 1 4 7 232.36 232.94 4.77 o 2 4 7 2.83 4.36 0.98 o 3 4 7 618.91 653.62 7.96 o 4 4 7 134.02 124.28 5.14 o -4 5 7 46.98 32.12 4.04 o -3 5 7 31.51 39.95 2.62 o -2 5 7 91.29 114.65 4.45 o -1 5 7 86.51 100.07 3.89 o 0 5 7 13.04 10.85 1.44 o 1 5 7 88.51 95.25 3.26 o 2 5 7 84.13 108.66 3.51 o 3 5 7 27.24 30.28 1.98 o 4 5 7 54.70 46.66 4.27 o -3 6 7 125.91 130.98 15.66 o -2 6 7 39.26 60.68 6.68 o -1 6 7 70.92 83.25 4.87 o 0 6 7 31.60 24.82 2.39 o 1 6 7 62.39 78.45 3.84 o 2 6 7 35.88 43.41 3.83 o 3 6 7 123.59 120.37 10.75 o 0 7 7 1146.94 1083.64 50.05 o 0 0 8 5746.15 5707.72 70.55 o -1 1 8 739.44 751.66 12.05 o 0 1 8 75.82 80.73 2.77 o 1 1 8 700.11 709.81 12.53 o -2 2 8 169.42 186.29 6.43 o -1 2 8 136.65 148.65 3.79 o 0 2 8 46.05 40.87 1.95 o 1 2 8 148.61 157.12 3.79 o 2 2 8 154.50 172.50 6.30 o -3 3 8 323.15 328.37 9.63 o -2 3 8 43.56 40.42 2.27 o -1 3 8 345.32 334.66 6.61 o 0 3 8 337.76 360.16 6.27 o 1 3 8 326.88 319.55 6.01 o 2 3 8 50.29 55.90 2.59 o 3 3 8 300.69 297.77 10.19 o -4 4 8 2800.05 2834.34 90.26 o -3 4 8 68.58 64.78 4.21 o -2 4 8 123.76 118.00 4.34 o -1 4 8 209.56 220.85 5.70 o 0 4 8 348.89 371.14 6.64 o 1 4 8 206.03 214.97 5.05 o 2 4 8 133.78 119.71 3.79 o 3 4 8 66.86 58.46 3.57 o 4 4 8 2797.89 2721.96 83.98 o -3 5 8 362.44 265.93 22.48 o -2 5 8 104.64 118.76 7.45 o -1 5 8 380.38 385.86 17.12 o 0 5 8 100.08 102.60 5.80 o 1 5 8 397.60 407.59 10.75 o 2 5 8 97.34 116.50 6.76 o 3 5 8 381.50 308.17 24.47 o 0 0 9 3.01 4.30 3.48 o -1 1 9 20.67 17.60 2.34 o 0 1 9 31.25 27.77 1.95 o 1 1 9 25.77 24.43 3.19 o -2 2 9 122.23 115.18 12.77 o -1 2 9 104.01 101.93 4.76 o 0 2 9 16.04 19.97 2.14 o 1 2 9 107.64 110.58 4.65 o 2 2 9 132.19 141.90 8.38 o -2 3 9 64.97 77.31 8.85 o -1 3 9 64.29 73.78 8.55 o 0 3 9 7.44 11.96 3.09 o 1 3 9 69.05 69.65 5.18 o 2 3 9 61.47 69.69 6.14 o -1 4 9 95.40 83.96 12.86 o 1 4 9 104.42 116.50 14.88 o