Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2001 ---------- X-Sun-Charset: us-ascii X-Sun-Content-Lines: 1317 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Iordanidis, L.' 'Kanatzidis, Mercouri G.' 'Mrotzek, Antje' _publ_section_title ; Cs1-xSn1-xBi9+xSe15 and Cs1.5-3xBi9.5+xSe15 - Members of the Homologous Superseries Am[M1+lSe2+l]2m[M1+2l+nSe3+3l+n] (A = alkali metal, M = Sn and Bi) Allowing Structural Evolution in Three Different Dimensions ; _publ_contact_author ;Mercouri Kanatzidis Department of Chemistry and Center for Fundamental Materials Research, Michigan State University, East Lansing, MI 48824, USA ; _publ_contact_author_fax 1-517-355-9317 _publ_contact_author_email kanatzid@cem.msu. data_Cs1.5-3xBi9.5+xSe15 _database_code_CSD 165415 #data_106251ax _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi9.63 Cs1.11 Se15' _chemical_formula_weight 3344.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Se' 'Se' -0.0929 2.2259 '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' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 27.547(9) _cell_length_b 4.1620(13) _cell_length_c 14.132(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.350(6) _cell_angle_gamma 90.00 _cell_volume 1576.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description chunk _exptl_crystal_colour black-sil _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.046 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2741 _exptl_absorpt_coefficient_mu 72.112 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4803 _diffrn_reflns_av_R_equivalents 0.0444 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 28.49 _reflns_number_total 2087 _reflns_number_gt 1735 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00016(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2087 _refine_ls_number_parameters 88 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0642 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.1499 _refine_ls_wR_factor_gt 0.1423 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0.30613(3) 0.0000 0.96393(7) 0.0166(3) Uani 1 2 d S . . Bi2 Bi 0.42549(3) -0.5000 0.88863(7) 0.0159(3) Uani 1 2 d S . . Bi3 Bi 0.45092(3) -1.0000 1.17170(7) 0.0188(3) Uani 1 2 d S . . Bi4 Bi 0.31332(3) 0.0000 0.56948(7) 0.0159(3) Uani 1 2 d S . . Bi5 Bi 0.33512(6) -1.5000 1.32121(15) 0.0273(4) Uani 0.815(4) 2 d SP . . Cs1 Cs 0.3252(4) -1.5000 1.2804(9) 0.016(2) Uiso 0.185(4) 2 d SP . . Cs2 Cs 0.5000 -0.5000 0.5000 0.122(5) Uani 0.739(14) 4 d SP . . Se1 Se 0.37622(8) -0.5000 1.06563(18) 0.0164(5) Uani 1 2 d S . . Se2 Se 0.36147(8) 0.0000 0.79798(18) 0.0150(5) Uani 1 2 d S . . Se3 Se 0.5000 -1.0000 1.0000 0.0132(6) Uani 1 4 d S . . Se4 Se 0.26234(8) 0.0000 1.12909(18) 0.0156(5) Uani 1 2 d S . . Se5 Se 0.48280(8) -0.5000 0.74093(19) 0.0171(5) Uani 1 2 d S . . Se6 Se 0.25902(8) 0.0000 0.37890(17) 0.0135(5) Uani 1 2 d S . . Se7 Se 0.37398(8) -0.5000 0.52100(18) 0.0154(5) Uani 1 2 d S . . Se8 Se 0.40765(11) -1.0000 1.3346(2) 0.0299(6) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Bi1 0.0149(4) 0.0146(5) 0.0201(5) 0.000 0.0035(3) 0.000 Bi2 0.0141(4) 0.0138(4) 0.0184(5) 0.000 0.0007(3) 0.000 Bi3 0.0156(4) 0.0190(5) 0.0210(5) 0.000 0.0028(4) 0.000 Bi4 0.0157(4) 0.0176(4) 0.0134(5) 0.000 0.0011(3) 0.000 Bi5 0.0361(8) 0.0205(7) 0.0250(9) 0.000 0.0064(7) 0.000 Cs2 0.017(2) 0.333(14) 0.017(2) 0.000 0.0023(15) 0.000 Se1 0.0127(10) 0.0119(11) 0.0219(13) 0.000 -0.0018(9) 0.000 Se2 0.0152(10) 0.0148(11) 0.0136(12) 0.000 0.0004(9) 0.000 Se3 0.0116(13) 0.0138(14) 0.0130(16) 0.000 0.0002(12) 0.000 Se4 0.0156(11) 0.0156(11) 0.0149(12) 0.000 0.0017(9) 0.000 Se5 0.0171(11) 0.0161(11) 0.0166(12) 0.000 0.0008(9) 0.000 Se6 0.0145(10) 0.0163(10) 0.0092(11) 0.000 0.0016(8) 0.000 Se7 0.0124(10) 0.0159(10) 0.0173(12) 0.000 0.0022(8) 0.000 Se8 0.0332(14) 0.0342(15) 0.0274(16) 0.000 0.0175(12) 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 Bi1 Se4 2.864(3) . ? Bi1 Se4 2.9105(18) 7_547 ? Bi1 Se4 2.9105(18) 7_557 ? Bi1 Se1 2.9736(18) 1_565 ? Bi1 Se1 2.9737(18) . ? Bi1 Se2 3.078(3) . ? Bi1 Cs1 4.385(12) 7_537 ? Bi2 Se2 2.8352(17) . ? Bi2 Se2 2.8352(17) 1_545 ? Bi2 Se5 2.893(3) . ? Bi2 Se3 3.0869(9) 1_565 ? Bi2 Se3 3.0869(9) . ? Bi2 Se1 3.109(3) . ? Bi3 Se8 2.827(3) . ? Bi3 Se5 2.8544(18) 5_647 ? Bi3 Se5 2.8544(18) 5_637 ? Bi3 Se3 3.0381(12) . ? Bi3 Se1 3.0640(18) . ? Bi3 Se1 3.0641(18) 1_545 ? Bi3 Cs1 4.599(9) . ? Bi3 Cs1 4.599(9) 1_565 ? Bi4 Se6 2.762(3) . ? Bi4 Se7 2.8498(18) . ? Bi4 Se7 2.8498(18) 1_565 ? Bi4 Se6 3.0832(18) 7_546 ? Bi4 Se6 3.0832(18) 7_556 ? Bi4 Se2 3.195(3) . ? Bi4 Cs1 4.663(11) 1_564 ? Bi4 Cs1 4.663(11) 1_574 ? Bi5 Cs1 0.579(11) . ? Bi5 Se7 2.779(3) 1_546 ? Bi5 Se8 2.861(2) 1_545 ? Bi5 Se8 2.861(2) . ? Bi5 Se6 3.190(2) 1_536 ? Bi5 Se6 3.190(2) 1_546 ? Bi5 Cs1 4.202(2) 1_545 ? Bi5 Cs1 4.202(2) 1_565 ? Bi5 Cs2 4.660(2) 1_546 ? Cs1 Se8 3.046(8) 1_545 ? Cs1 Se8 3.046(8) . ? Cs1 Se4 3.192(9) 1_535 ? Cs1 Se4 3.192(9) 1_545 ? Cs1 Se6 3.280(8) 1_536 ? Cs1 Se6 3.280(8) 1_546 ? Cs1 Se7 3.356(13) 1_546 ? Cs1 Se1 3.627(12) 1_545 ? Cs1 Cs1 4.1620(13) 1_565 ? Cs1 Cs1 4.1620(13) 1_545 ? Cs1 Bi5 4.202(2) 1_565 ? Cs1 Bi5 4.202(2) 1_545 ? Cs1 Bi1 4.385(12) 7_537 ? Cs1 Bi3 4.599(9) 1_545 ? Cs2 Se5 3.544(3) . ? Cs2 Se5 3.544(3) 5_646 ? Cs2 Se7 3.552(2) 5_646 ? Cs2 Se7 3.552(2) . ? Cs2 Se8 3.677(3) 1_554 ? Cs2 Se8 3.677(3) 1_564 ? Cs2 Se8 3.677(3) 5_647 ? Cs2 Se8 3.677(3) 5_637 ? Cs2 Cs2 4.1620(13) 1_545 ? Cs2 Cs2 4.1620(13) 1_565 ? Cs2 Bi5 4.660(2) 5_637 ? Cs2 Bi5 4.660(2) 1_564 ? Cs2 Cs1 5.092(11) 5_637 ? Cs2 Cs1 5.092(11) 1_564 ? Se1 Bi1 2.9737(18) 1_545 ? Se1 Bi3 3.0640(18) 1_565 ? Se1 Cs1 3.627(12) 1_565 ? Se2 Bi2 2.8352(17) 1_565 ? Se3 Bi3 3.0382(13) 5_637 ? Se3 Bi2 3.0869(9) 5_647 ? Se3 Bi2 3.0869(9) 1_545 ? Se3 Bi2 3.0869(9) 5_637 ? Se4 Bi1 2.9105(18) 7_547 ? Se4 Bi1 2.9105(18) 7_557 ? Se4 Cs1 3.192(9) 1_575 ? Se4 Cs1 3.192(9) 1_565 ? Se5 Bi3 2.8544(18) 5_647 ? Se5 Bi3 2.8544(18) 5_637 ? Se6 Bi4 3.0832(18) 7_546 ? Se6 Bi4 3.0832(18) 7_556 ? Se6 Bi5 3.190(2) 1_574 ? Se6 Bi5 3.190(2) 1_564 ? Se6 Cs1 3.280(8) 1_574 ? Se6 Cs1 3.280(8) 1_564 ? Se7 Bi5 2.779(3) 1_564 ? Se7 Bi4 2.8498(18) 1_545 ? Se7 Cs1 3.356(13) 1_564 ? Se8 Bi5 2.861(2) 1_565 ? Se8 Cs1 3.046(8) 1_565 ? Se8 Cs2 3.677(3) 1_556 ? Se8 Cs2 3.677(3) 1_546 ? 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 Se4 Bi1 Se4 90.98(7) . 7_547 ? Se4 Bi1 Se4 90.98(6) . 7_557 ? Se4 Bi1 Se4 91.28(7) 7_547 7_557 ? Se4 Bi1 Se1 87.40(6) . 1_565 ? Se4 Bi1 Se1 178.00(7) 7_547 1_565 ? Se4 Bi1 Se1 89.92(5) 7_557 1_565 ? Se4 Bi1 Se1 87.40(6) . . ? Se4 Bi1 Se1 89.92(5) 7_547 . ? Se4 Bi1 Se1 178.00(7) 7_557 . ? Se1 Bi1 Se1 88.82(7) 1_565 . ? Se4 Bi1 Se2 175.38(7) . . ? Se4 Bi1 Se2 92.25(6) 7_547 . ? Se4 Bi1 Se2 92.25(6) 7_557 . ? Se1 Bi1 Se2 89.30(6) 1_565 . ? Se1 Bi1 Se2 89.29(6) . . ? Se4 Bi1 Cs1 102.46(15) . 7_537 ? Se4 Bi1 Cs1 46.67(5) 7_547 7_537 ? Se4 Bi1 Cs1 46.67(5) 7_557 7_537 ? Se1 Bi1 Cs1 134.90(4) 1_565 7_537 ? Se1 Bi1 Cs1 134.90(4) . 7_537 ? Se2 Bi1 Cs1 82.17(15) . 7_537 ? Se2 Bi2 Se2 94.44(8) . 1_545 ? Se2 Bi2 Se5 93.45(7) . . ? Se2 Bi2 Se5 93.45(7) 1_545 . ? Se2 Bi2 Se3 90.38(4) . 1_565 ? Se2 Bi2 Se3 174.99(4) 1_545 1_565 ? Se5 Bi2 Se3 87.62(4) . 1_565 ? Se2 Bi2 Se3 174.99(4) . . ? Se2 Bi2 Se3 90.38(4) 1_545 . ? Se5 Bi2 Se3 87.62(4) . . ? Se3 Bi2 Se3 84.78(3) 1_565 . ? Se2 Bi2 Se1 91.26(6) . . ? Se2 Bi2 Se1 91.26(6) 1_545 . ? Se5 Bi2 Se1 173.07(7) . . ? Se3 Bi2 Se1 87.26(4) 1_565 . ? Se3 Bi2 Se1 87.26(4) . . ? Se8 Bi3 Se5 89.75(7) . 5_647 ? Se8 Bi3 Se5 89.75(7) . 5_637 ? Se5 Bi3 Se5 93.61(8) 5_647 5_637 ? Se8 Bi3 Se3 178.57(7) . . ? Se5 Bi3 Se3 89.27(6) 5_647 . ? Se5 Bi3 Se3 89.27(6) 5_637 . ? Se8 Bi3 Se1 92.09(7) . . ? Se5 Bi3 Se1 90.39(5) 5_647 . ? Se5 Bi3 Se1 175.60(6) 5_637 . ? Se3 Bi3 Se1 88.95(6) . . ? Se8 Bi3 Se1 92.09(7) . 1_545 ? Se5 Bi3 Se1 175.60(6) 5_647 1_545 ? Se5 Bi3 Se1 90.39(5) 5_637 1_545 ? Se3 Bi3 Se1 88.96(6) . 1_545 ? Se1 Bi3 Se1 85.56(6) . 1_545 ? Se8 Bi3 Cs1 40.19(14) . . ? Se5 Bi3 Cs1 129.90(14) 5_647 . ? Se5 Bi3 Cs1 88.95(11) 5_637 . ? Se3 Bi3 Cs1 140.82(14) . . ? Se1 Bi3 Cs1 89.89(11) . . ? Se1 Bi3 Cs1 51.93(15) 1_545 . ? Se8 Bi3 Cs1 40.19(14) . 1_565 ? Se5 Bi3 Cs1 88.95(11) 5_647 1_565 ? Se5 Bi3 Cs1 129.90(14) 5_637 1_565 ? Se3 Bi3 Cs1 140.82(13) . 1_565 ? Se1 Bi3 Cs1 51.93(15) . 1_565 ? Se1 Bi3 Cs1 89.88(11) 1_545 1_565 ? Cs1 Bi3 Cs1 53.81(11) . 1_565 ? Se6 Bi4 Se7 88.92(6) . . ? Se6 Bi4 Se7 88.92(6) . 1_565 ? Se7 Bi4 Se7 93.81(8) . 1_565 ? Se6 Bi4 Se6 89.81(6) . 7_546 ? Se7 Bi4 Se6 90.63(5) . 7_546 ? Se7 Bi4 Se6 175.36(5) 1_565 7_546 ? Se6 Bi4 Se6 89.81(6) . 7_556 ? Se7 Bi4 Se6 175.36(5) . 7_556 ? Se7 Bi4 Se6 90.63(5) 1_565 7_556 ? Se6 Bi4 Se6 84.90(6) 7_546 7_556 ? Se6 Bi4 Se2 172.03(7) . . ? Se7 Bi4 Se2 96.51(6) . . ? Se7 Bi4 Se2 96.51(6) 1_565 . ? Se6 Bi4 Se2 84.32(6) 7_546 . ? Se6 Bi4 Se2 84.32(6) 7_556 . ? Se6 Bi4 Cs1 43.73(12) . 1_564 ? Se7 Bi4 Cs1 45.57(12) . 1_564 ? Se7 Bi4 Cs1 87.23(9) 1_565 1_564 ? Se6 Bi4 Cs1 94.93(9) 7_546 1_564 ? Se6 Bi4 Cs1 133.50(12) 7_556 1_564 ? Se2 Bi4 Cs1 142.07(12) . 1_564 ? Se6 Bi4 Cs1 43.73(12) . 1_574 ? Se7 Bi4 Cs1 87.23(9) . 1_574 ? Se7 Bi4 Cs1 45.57(12) 1_565 1_574 ? Se6 Bi4 Cs1 133.50(12) 7_546 1_574 ? Se6 Bi4 Cs1 94.93(9) 7_556 1_574 ? Se2 Bi4 Cs1 142.07(12) . 1_574 ? Cs1 Bi4 Cs1 53.01(14) 1_564 1_574 ? Cs1 Bi5 Se7 174.6(10) . 1_546 ? Cs1 Bi5 Se8 103.2(7) . 1_545 ? Se7 Bi5 Se8 80.40(9) 1_546 1_545 ? Cs1 Bi5 Se8 103.2(7) . . ? Se7 Bi5 Se8 80.40(9) 1_546 . ? Se8 Bi5 Se8 93.35(10) 1_545 . ? Cs1 Bi5 Se6 93.8(8) . 1_536 ? Se7 Bi5 Se6 82.07(7) 1_546 1_536 ? Se8 Bi5 Se6 89.92(6) 1_545 1_536 ? Se8 Bi5 Se6 161.37(10) . 1_536 ? Cs1 Bi5 Se6 93.8(8) . 1_546 ? Se7 Bi5 Se6 82.07(7) 1_546 1_546 ? Se8 Bi5 Se6 161.37(10) 1_545 1_546 ? Se8 Bi5 Se6 89.92(6) . 1_546 ? Se6 Bi5 Se6 81.43(6) 1_536 1_546 ? Cs1 Bi5 Cs1 82.08(17) . 1_545 ? Se7 Bi5 Cs1 97.89(16) 1_546 1_545 ? Se8 Bi5 Cs1 46.45(14) 1_545 1_545 ? Se8 Bi5 Cs1 138.77(15) . 1_545 ? Se6 Bi5 Cs1 50.44(14) 1_536 1_545 ? Se6 Bi5 Cs1 130.94(15) 1_546 1_545 ? Cs1 Bi5 Cs1 82.08(15) . 1_565 ? Se7 Bi5 Cs1 97.89(16) 1_546 1_565 ? Se8 Bi5 Cs1 138.77(15) 1_545 1_565 ? Se8 Bi5 Cs1 46.45(14) . 1_565 ? Se6 Bi5 Cs1 130.94(15) 1_536 1_565 ? Se6 Bi5 Cs1 50.44(14) 1_546 1_565 ? Cs1 Bi5 Cs1 164.2(3) 1_545 1_565 ? Cs1 Bi5 Cs2 135.9(10) . 1_546 ? Se7 Bi5 Cs2 49.49(5) 1_546 1_546 ? Se8 Bi5 Cs2 52.10(6) 1_545 1_546 ? Se8 Bi5 Cs2 52.10(6) . 1_546 ? Se6 Bi5 Cs2 118.50(6) 1_536 1_546 ? Se6 Bi5 Cs2 118.50(6) 1_546 1_546 ? Cs1 Bi5 Cs2 95.68(14) 1_545 1_546 ? Cs1 Bi5 Cs2 95.68(14) 1_565 1_546 ? Bi5 Cs1 Se8 66.1(6) . 1_545 ? Bi5 Cs1 Se8 66.1(6) . . ? Se8 Cs1 Se8 86.2(3) 1_545 . ? Bi5 Cs1 Se4 136.6(4) . 1_535 ? Se8 Cs1 Se4 88.90(12) 1_545 1_535 ? Se8 Cs1 Se4 150.7(4) . 1_535 ? Bi5 Cs1 Se4 136.6(4) . 1_545 ? Se8 Cs1 Se4 150.7(4) 1_545 1_545 ? Se8 Cs1 Se4 88.90(12) . 1_545 ? Se4 Cs1 Se4 81.4(3) 1_535 1_545 ? Bi5 Cs1 Se6 76.0(8) . 1_536 ? Se8 Cs1 Se6 85.11(15) 1_545 1_536 ? Se8 Cs1 Se6 141.4(4) . 1_536 ? Se4 Cs1 Se6 66.57(13) 1_535 1_536 ? Se4 Cs1 Se6 115.4(3) 1_545 1_536 ? Bi5 Cs1 Se6 76.0(8) . 1_546 ? Se8 Cs1 Se6 141.4(4) 1_545 1_546 ? Se8 Cs1 Se6 85.12(15) . 1_546 ? Se4 Cs1 Se6 115.4(3) 1_535 1_546 ? Se4 Cs1 Se6 66.57(13) 1_545 1_546 ? Se6 Cs1 Se6 78.8(2) 1_536 1_546 ? Bi5 Cs1 Se7 4.5(8) . 1_546 ? Se8 Cs1 Se7 69.1(2) 1_545 1_546 ? Se8 Cs1 Se7 69.1(2) . 1_546 ? Se4 Cs1 Se7 135.0(2) 1_535 1_546 ? Se4 Cs1 Se7 135.0(2) 1_545 1_546 ? Se6 Cs1 Se7 72.6(2) 1_536 1_546 ? Se6 Cs1 Se7 72.6(2) 1_546 1_546 ? Bi5 Cs1 Se1 130.4(11) . 1_545 ? Se8 Cs1 Se1 78.5(2) 1_545 1_545 ? Se8 Cs1 Se1 78.5(2) . 1_545 ? Se4 Cs1 Se1 72.2(2) 1_535 1_545 ? Se4 Cs1 Se1 72.2(2) 1_545 1_545 ? Se6 Cs1 Se1 135.7(2) 1_536 1_545 ? Se6 Cs1 Se1 135.7(2) 1_546 1_545 ? Se7 Cs1 Se1 134.9(3) 1_546 1_545 ? Bi5 Cs1 Cs1 90.001(9) . 1_565 ? Se8 Cs1 Cs1 133.10(13) 1_545 1_565 ? Se8 Cs1 Cs1 46.91(14) . 1_565 ? Se4 Cs1 Cs1 130.69(15) 1_535 1_565 ? Se4 Cs1 Cs1 49.31(15) 1_545 1_565 ? Se6 Cs1 Cs1 129.37(12) 1_536 1_565 ? Se6 Cs1 Cs1 50.62(12) 1_546 1_565 ? Se7 Cs1 Cs1 90.000(2) 1_546 1_565 ? Se1 Cs1 Cs1 90.000(1) 1_545 1_565 ? Bi5 Cs1 Cs1 90.001(6) . 1_545 ? Se8 Cs1 Cs1 46.91(14) 1_545 1_545 ? Se8 Cs1 Cs1 133.10(13) . 1_545 ? Se4 Cs1 Cs1 49.31(15) 1_535 1_545 ? Se4 Cs1 Cs1 130.69(14) 1_545 1_545 ? Se6 Cs1 Cs1 50.62(12) 1_536 1_545 ? Se6 Cs1 Cs1 129.37(12) 1_546 1_545 ? Se7 Cs1 Cs1 90.000(1) 1_546 1_545 ? Se1 Cs1 Cs1 90.000(1) 1_545 1_545 ? Cs1 Cs1 Cs1 179.998(9) 1_565 1_545 ? Bi5 Cs1 Bi5 82.08(15) . 1_565 ? Se8 Cs1 Bi5 128.4(3) 1_545 1_565 ? Se8 Cs1 Bi5 42.90(4) . 1_565 ? Se4 Cs1 Bi5 138.2(3) 1_535 1_565 ? Se4 Cs1 Bi5 56.93(4) 1_545 1_565 ? Se6 Cs1 Bi5 126.5(3) 1_536 1_565 ? Se6 Cs1 Bi5 48.58(5) 1_546 1_565 ? Se7 Cs1 Bi5 82.10(15) 1_546 1_565 ? Se1 Cs1 Bi5 95.12(15) 1_545 1_565 ? Cs1 Cs1 Bi5 7.92(15) 1_565 1_565 ? Cs1 Cs1 Bi5 172.08(15) 1_545 1_565 ? Bi5 Cs1 Bi5 82.08(15) . 1_545 ? Se8 Cs1 Bi5 42.90(4) 1_545 1_545 ? Se8 Cs1 Bi5 128.4(3) . 1_545 ? Se4 Cs1 Bi5 56.93(4) 1_535 1_545 ? Se4 Cs1 Bi5 138.2(3) 1_545 1_545 ? Se6 Cs1 Bi5 48.58(5) 1_536 1_545 ? Se6 Cs1 Bi5 126.5(3) 1_546 1_545 ? Se7 Cs1 Bi5 82.10(15) 1_546 1_545 ? Se1 Cs1 Bi5 95.12(15) 1_545 1_545 ? Cs1 Cs1 Bi5 172.08(15) 1_565 1_545 ? Cs1 Cs1 Bi5 7.92(15) 1_545 1_545 ? Bi5 Cs1 Bi5 164.2(3) 1_565 1_545 ? Bi5 Cs1 Bi1 154.1(11) . 7_537 ? Se8 Cs1 Bi1 129.0(2) 1_545 7_537 ? Se8 Cs1 Bi1 129.0(2) . 7_537 ? Se4 Cs1 Bi1 41.56(14) 1_535 7_537 ? Se4 Cs1 Bi1 41.56(14) 1_545 7_537 ? Se6 Cs1 Bi1 84.0(2) 1_536 7_537 ? Se6 Cs1 Bi1 84.0(2) 1_546 7_537 ? Se7 Cs1 Bi1 149.6(3) 1_546 7_537 ? Se1 Cs1 Bi1 75.5(2) 1_545 7_537 ? Cs1 Cs1 Bi1 89.999(1) 1_565 7_537 ? Cs1 Cs1 Bi1 89.999(1) 1_545 7_537 ? Bi5 Cs1 Bi1 97.12(14) 1_565 7_537 ? Bi5 Cs1 Bi1 97.12(14) 1_545 7_537 ? Bi5 Cs1 Bi3 96.5(9) . 1_545 ? Se8 Cs1 Bi3 36.79(13) 1_545 1_545 ? Se8 Cs1 Bi3 79.5(2) . 1_545 ? Se4 Cs1 Bi3 79.34(17) 1_535 1_545 ? Se4 Cs1 Bi3 113.9(3) 1_545 1_545 ? Se6 Cs1 Bi3 112.94(7) 1_536 1_545 ? Se6 Cs1 Bi3 164.6(2) 1_546 1_545 ? Se7 Cs1 Bi3 100.5(2) 1_546 1_545 ? Se1 Cs1 Bi3 41.68(10) 1_545 1_545 ? Cs1 Cs1 Bi3 116.91(5) 1_565 1_545 ? Cs1 Cs1 Bi3 63.10(6) 1_545 1_545 ? Bi5 Cs1 Bi3 117.63(19) 1_565 1_545 ? Bi5 Cs1 Bi3 64.36(9) 1_545 1_545 ? Bi1 Cs1 Bi3 106.6(2) 7_537 1_545 ? Bi5 Cs1 Bi3 96.5(9) . . ? Se8 Cs1 Bi3 79.5(2) 1_545 . ? Se8 Cs1 Bi3 36.79(13) . . ? Se4 Cs1 Bi3 113.9(3) 1_535 . ? Se4 Cs1 Bi3 79.34(17) 1_545 . ? Se6 Cs1 Bi3 164.6(2) 1_536 . ? Se6 Cs1 Bi3 112.94(7) 1_546 . ? Se7 Cs1 Bi3 100.5(2) 1_546 . ? Se1 Cs1 Bi3 41.68(10) 1_545 . ? Cs1 Cs1 Bi3 63.10(6) 1_565 . ? Cs1 Cs1 Bi3 116.91(6) 1_545 . ? Bi5 Cs1 Bi3 64.37(9) 1_565 . ? Bi5 Cs1 Bi3 117.63(19) 1_545 . ? Bi1 Cs1 Bi3 106.6(2) 7_537 . ? Bi3 Cs1 Bi3 53.81(11) 1_545 . ? Se5 Cs2 Se5 180.0 . 5_646 ? Se5 Cs2 Se7 115.49(5) . 5_646 ? Se5 Cs2 Se7 64.51(5) 5_646 5_646 ? Se5 Cs2 Se7 64.51(5) . . ? Se5 Cs2 Se7 115.49(5) 5_646 . ? Se7 Cs2 Se7 180.0 5_646 . ? Se5 Cs2 Se8 112.60(5) . 1_554 ? Se5 Cs2 Se8 67.40(5) 5_646 1_554 ? Se7 Cs2 Se8 119.54(5) 5_646 1_554 ? Se7 Cs2 Se8 60.46(5) . 1_554 ? Se5 Cs2 Se8 112.60(5) . 1_564 ? Se5 Cs2 Se8 67.40(5) 5_646 1_564 ? Se7 Cs2 Se8 119.54(5) 5_646 1_564 ? Se7 Cs2 Se8 60.46(5) . 1_564 ? Se8 Cs2 Se8 68.94(6) 1_554 1_564 ? Se5 Cs2 Se8 67.40(5) . 5_647 ? Se5 Cs2 Se8 112.60(5) 5_646 5_647 ? Se7 Cs2 Se8 60.46(5) 5_646 5_647 ? Se7 Cs2 Se8 119.54(5) . 5_647 ? Se8 Cs2 Se8 180.0 1_554 5_647 ? Se8 Cs2 Se8 111.06(6) 1_564 5_647 ? Se5 Cs2 Se8 67.40(5) . 5_637 ? Se5 Cs2 Se8 112.60(5) 5_646 5_637 ? Se7 Cs2 Se8 60.46(5) 5_646 5_637 ? Se7 Cs2 Se8 119.54(5) . 5_637 ? Se8 Cs2 Se8 111.06(6) 1_554 5_637 ? Se8 Cs2 Se8 180.0 1_564 5_637 ? Se8 Cs2 Se8 68.94(6) 5_647 5_637 ? Se5 Cs2 Cs2 90.0 . 1_545 ? Se5 Cs2 Cs2 90.0 5_646 1_545 ? Se7 Cs2 Cs2 90.000(1) 5_646 1_545 ? Se7 Cs2 Cs2 90.000(1) . 1_545 ? Se8 Cs2 Cs2 55.53(3) 1_554 1_545 ? Se8 Cs2 Cs2 124.47(3) 1_564 1_545 ? Se8 Cs2 Cs2 124.47(3) 5_647 1_545 ? Se8 Cs2 Cs2 55.53(3) 5_637 1_545 ? Se5 Cs2 Cs2 90.0 . 1_565 ? Se5 Cs2 Cs2 90.0 5_646 1_565 ? Se7 Cs2 Cs2 90.0 5_646 1_565 ? Se7 Cs2 Cs2 90.0 . 1_565 ? Se8 Cs2 Cs2 124.47(3) 1_554 1_565 ? Se8 Cs2 Cs2 55.53(3) 1_564 1_565 ? Se8 Cs2 Cs2 55.53(3) 5_647 1_565 ? Se8 Cs2 Cs2 124.47(3) 5_637 1_565 ? Cs2 Cs2 Cs2 180.0 1_545 1_565 ? Se5 Cs2 Bi5 78.98(5) . 5_637 ? Se5 Cs2 Bi5 101.02(5) 5_646 5_637 ? Se7 Cs2 Bi5 36.50(5) 5_646 5_637 ? Se7 Cs2 Bi5 143.50(5) . 5_637 ? Se8 Cs2 Bi5 142.13(3) 1_554 5_637 ? Se8 Cs2 Bi5 142.13(3) 1_564 5_637 ? Se8 Cs2 Bi5 37.87(3) 5_647 5_637 ? Se8 Cs2 Bi5 37.87(3) 5_637 5_637 ? Cs2 Cs2 Bi5 90.000(1) 1_545 5_637 ? Cs2 Cs2 Bi5 90.0 1_565 5_637 ? Se5 Cs2 Bi5 101.02(5) . 1_564 ? Se5 Cs2 Bi5 78.98(5) 5_646 1_564 ? Se7 Cs2 Bi5 143.50(5) 5_646 1_564 ? Se7 Cs2 Bi5 36.50(5) . 1_564 ? Se8 Cs2 Bi5 37.87(3) 1_554 1_564 ? Se8 Cs2 Bi5 37.87(3) 1_564 1_564 ? Se8 Cs2 Bi5 142.13(3) 5_647 1_564 ? Se8 Cs2 Bi5 142.13(3) 5_637 1_564 ? Cs2 Cs2 Bi5 90.0 1_545 1_564 ? Cs2 Cs2 Bi5 90.0 1_565 1_564 ? Bi5 Cs2 Bi5 179.999(1) 5_637 1_564 ? Se5 Cs2 Cs1 74.45(13) . 5_637 ? Se5 Cs2 Cs1 105.55(13) 5_646 5_637 ? Se7 Cs2 Cs1 41.04(14) 5_646 5_637 ? Se7 Cs2 Cs1 138.96(14) . 5_637 ? Se8 Cs2 Cs1 143.68(5) 1_554 5_637 ? Se8 Cs2 Cs1 143.68(5) 1_564 5_637 ? Se8 Cs2 Cs1 36.32(5) 5_647 5_637 ? Se8 Cs2 Cs1 36.32(5) 5_637 5_637 ? Cs2 Cs2 Cs1 90.0 1_545 5_637 ? Cs2 Cs2 Cs1 90.000(1) 1_565 5_637 ? Bi5 Cs2 Cs1 4.54(12) 5_637 5_637 ? Bi5 Cs2 Cs1 175.46(12) 1_564 5_637 ? Se5 Cs2 Cs1 105.55(13) . 1_564 ? Se5 Cs2 Cs1 74.45(13) 5_646 1_564 ? Se7 Cs2 Cs1 138.96(14) 5_646 1_564 ? Se7 Cs2 Cs1 41.04(14) . 1_564 ? Se8 Cs2 Cs1 36.32(5) 1_554 1_564 ? Se8 Cs2 Cs1 36.32(5) 1_564 1_564 ? Se8 Cs2 Cs1 143.68(5) 5_647 1_564 ? Se8 Cs2 Cs1 143.68(5) 5_637 1_564 ? Cs2 Cs2 Cs1 90.000(1) 1_545 1_564 ? Cs2 Cs2 Cs1 90.0 1_565 1_564 ? Bi5 Cs2 Cs1 175.46(12) 5_637 1_564 ? Bi5 Cs2 Cs1 4.54(12) 1_564 1_564 ? Cs1 Cs2 Cs1 180.0 5_637 1_564 ? Bi1 Se1 Bi1 88.82(7) . 1_545 ? Bi1 Se1 Bi3 92.81(3) . 1_565 ? Bi1 Se1 Bi3 178.28(6) 1_545 1_565 ? Bi1 Se1 Bi3 178.28(6) . . ? Bi1 Se1 Bi3 92.81(3) 1_545 . ? Bi3 Se1 Bi3 85.56(6) 1_565 . ? Bi1 Se1 Bi2 88.08(6) . . ? Bi1 Se1 Bi2 88.08(6) 1_545 . ? Bi3 Se1 Bi2 91.43(6) 1_565 . ? Bi3 Se1 Bi2 91.43(6) . . ? Bi1 Se1 Cs1 94.04(13) . 1_565 ? Bi1 Se1 Cs1 94.04(14) 1_545 1_565 ? Bi3 Se1 Cs1 86.39(14) 1_565 1_565 ? Bi3 Se1 Cs1 86.39(14) . 1_565 ? Bi2 Se1 Cs1 177.03(19) . 1_565 ? Bi2 Se2 Bi2 94.44(7) . 1_565 ? Bi2 Se2 Bi1 91.24(6) . . ? Bi2 Se2 Bi1 91.24(7) 1_565 . ? Bi2 Se2 Bi4 121.76(6) . . ? Bi2 Se2 Bi4 121.76(6) 1_565 . ? Bi1 Se2 Bi4 127.37(8) . . ? Bi3 Se3 Bi3 180.0 . 5_637 ? Bi3 Se3 Bi2 87.64(3) . 5_647 ? Bi3 Se3 Bi2 92.36(3) 5_637 5_647 ? Bi3 Se3 Bi2 92.36(3) . 1_545 ? Bi3 Se3 Bi2 87.64(3) 5_637 1_545 ? Bi2 Se3 Bi2 179.999(1) 5_647 1_545 ? Bi3 Se3 Bi2 87.64(3) . 5_637 ? Bi3 Se3 Bi2 92.36(3) 5_637 5_637 ? Bi2 Se3 Bi2 84.78(3) 5_647 5_637 ? Bi2 Se3 Bi2 95.22(3) 1_545 5_637 ? Bi3 Se3 Bi2 92.36(3) . . ? Bi3 Se3 Bi2 87.64(3) 5_637 . ? Bi2 Se3 Bi2 95.22(3) 5_647 . ? Bi2 Se3 Bi2 84.78(3) 1_545 . ? Bi2 Se3 Bi2 180.00(3) 5_637 . ? Bi1 Se4 Bi1 89.02(6) . 7_547 ? Bi1 Se4 Bi1 89.02(6) . 7_557 ? Bi1 Se4 Bi1 91.29(7) 7_547 7_557 ? Bi1 Se4 Cs1 106.3(2) . 1_575 ? Bi1 Se4 Cs1 164.4(2) 7_547 1_575 ? Bi1 Se4 Cs1 91.77(14) 7_557 1_575 ? Bi1 Se4 Cs1 106.3(2) . 1_565 ? Bi1 Se4 Cs1 91.77(14) 7_547 1_565 ? Bi1 Se4 Cs1 164.4(2) 7_557 1_565 ? Cs1 Se4 Cs1 81.4(3) 1_575 1_565 ? Bi3 Se5 Bi3 93.61(8) 5_647 5_637 ? Bi3 Se5 Bi2 95.10(7) 5_647 . ? Bi3 Se5 Bi2 95.10(7) 5_637 . ? Bi3 Se5 Cs2 101.63(6) 5_647 . ? Bi3 Se5 Cs2 101.63(6) 5_637 . ? Bi2 Se5 Cs2 155.41(8) . . ? Bi4 Se6 Bi4 90.19(6) . 7_546 ? Bi4 Se6 Bi4 90.19(6) . 7_556 ? Bi4 Se6 Bi4 84.90(6) 7_546 7_556 ? Bi4 Se6 Bi5 90.54(7) . 1_574 ? Bi4 Se6 Bi5 178.12(7) 7_546 1_574 ? Bi4 Se6 Bi5 96.83(3) 7_556 1_574 ? Bi4 Se6 Bi5 90.54(7) . 1_564 ? Bi4 Se6 Bi5 96.83(3) 7_546 1_564 ? Bi4 Se6 Bi5 178.12(7) 7_556 1_564 ? Bi5 Se6 Bi5 81.43(6) 1_574 1_564 ? Bi4 Se6 Cs1 100.7(2) . 1_574 ? Bi4 Se6 Cs1 168.9(2) 7_546 1_574 ? Bi4 Se6 Cs1 97.18(11) 7_556 1_574 ? Bi5 Se6 Cs1 10.15(19) 1_574 1_574 ? Bi5 Se6 Cs1 80.98(12) 1_564 1_574 ? Bi4 Se6 Cs1 100.7(2) . 1_564 ? Bi4 Se6 Cs1 97.18(11) 7_546 1_564 ? Bi4 Se6 Cs1 168.9(2) 7_556 1_564 ? Bi5 Se6 Cs1 80.98(12) 1_574 1_564 ? Bi5 Se6 Cs1 10.15(19) 1_564 1_564 ? Cs1 Se6 Cs1 78.8(2) 1_574 1_564 ? Bi5 Se7 Bi4 97.73(6) 1_564 1_545 ? Bi5 Se7 Bi4 97.73(6) 1_564 . ? Bi4 Se7 Bi4 93.81(8) 1_545 . ? Bi5 Se7 Cs1 0.94(17) 1_564 1_564 ? Bi4 Se7 Cs1 97.10(12) 1_545 1_564 ? Bi4 Se7 Cs1 97.10(12) . 1_564 ? Bi5 Se7 Cs2 94.01(7) 1_564 . ? Bi4 Se7 Cs2 131.21(4) 1_545 . ? Bi4 Se7 Cs2 131.21(4) . . ? Cs1 Se7 Cs2 94.94(17) 1_564 . ? Bi3 Se8 Bi5 111.44(9) . . ? Bi3 Se8 Bi5 111.44(9) . 1_565 ? Bi5 Se8 Bi5 93.35(10) . 1_565 ? Bi3 Se8 Cs1 103.0(2) . . ? Bi5 Se8 Cs1 10.7(2) . . ? Bi5 Se8 Cs1 90.65(15) 1_565 . ? Bi3 Se8 Cs1 103.0(2) . 1_565 ? Bi5 Se8 Cs1 90.65(15) . 1_565 ? Bi5 Se8 Cs1 10.7(2) 1_565 1_565 ? Cs1 Se8 Cs1 86.2(3) . 1_565 ? Bi3 Se8 Cs2 99.07(7) . 1_556 ? Bi5 Se8 Cs2 145.49(11) . 1_556 ? Bi5 Se8 Cs2 90.03(5) 1_565 1_556 ? Cs1 Se8 Cs2 156.0(3) . 1_556 ? Cs1 Se8 Cs2 98.04(17) 1_565 1_556 ? Bi3 Se8 Cs2 99.07(7) . 1_546 ? Bi5 Se8 Cs2 90.03(5) . 1_546 ? Bi5 Se8 Cs2 145.49(11) 1_565 1_546 ? Cs1 Se8 Cs2 98.04(17) . 1_546 ? Cs1 Se8 Cs2 156.0(3) 1_565 1_546 ? Cs2 Se8 Cs2 68.94(6) 1_556 1_546 ? _diffrn_measured_fraction_theta_max 0.917 _diffrn_reflns_theta_full 28.49 _diffrn_measured_fraction_theta_full 0.917 _refine_diff_density_max 3.938 _refine_diff_density_min -3.738 _refine_diff_density_rms 0.704 #==END data_Cs1-xSn1-xBi9+xSe15 _database_code_CSD 165416 #data_ana21521 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi9.32 Cs0.68 Se15 Sn0.68' _chemical_formula_weight 3303.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 27.287(8) _cell_length_b 4.1162(12) _cell_length_c 14.004(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.346(5) _cell_angle_gamma 90.00 _cell_volume 1530.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.168 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2710 _exptl_absorpt_coefficient_mu 72.544 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4760 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 28.41 _reflns_number_total 2020 _reflns_number_gt 1531 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2020 _refine_ls_number_parameters 84 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0942 _refine_ls_wR_factor_gt 0.0903 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.002 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0.30436(3) 0.0000 0.95985(5) 0.02146(18) Uani 1 2 d S . . Bi2 Bi 0.42546(3) -0.5000 0.88777(5) 0.02116(18) Uani 1 2 d S . . Bi3 Bi 0.44963(3) -1.0000 1.17250(5) 0.02105(18) Uani 1 2 d S . . Bi4 Bi 0.31317(3) 0.0000 0.56751(5) 0.02189(19) Uani 1 2 d S . . Bi5 Bi 0.33397(4) -1.5000 1.31953(7) 0.0319(3) Uani 0.6595(8) 2 d SP . . Sn5 Sn 0.33397(4) -1.5000 1.31953(7) 0.0319(3) Uani 0.3399(8) 2 d SP . . Se6 Se 0.36091(7) 0.0000 0.79594(13) 0.0211(4) Uani 1 2 d S . . Se7 Se 0.37636(7) -0.5000 1.06187(14) 0.0213(4) Uani 1 2 d S . . Se8 Se 0.26424(7) 0.0000 1.13038(13) 0.0197(4) Uani 1 2 d S . . Se9 Se 0.48367(7) -0.5000 0.73964(14) 0.0210(4) Uani 1 2 d S . . Se10 Se 0.5000 -1.0000 1.0000 0.0180(5) Uani 1 4 d S . . Se11 Se 0.25871(7) 0.0000 0.37748(13) 0.0187(4) Uani 1 2 d S . . Se12 Se 0.40567(7) -1.0000 1.33311(15) 0.0246(4) Uani 1 2 d S . . Se13 Se 0.37413(7) -0.5000 0.51782(14) 0.0205(4) Uani 1 2 d S . . Cs1 Cs 0.5000 -0.5000 0.5000 0.135(4) Uani 0.681(11) 4 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 Bi1 0.0144(3) 0.0197(4) 0.0302(4) 0.000 0.0050(3) 0.000 Bi2 0.0151(3) 0.0197(4) 0.0282(4) 0.000 0.0042(3) 0.000 Bi3 0.0161(3) 0.0211(4) 0.0262(4) 0.000 0.0055(3) 0.000 Bi4 0.0183(4) 0.0239(4) 0.0229(4) 0.000 0.0035(3) 0.000 Bi5 0.0288(5) 0.0288(5) 0.0383(6) 0.000 0.0079(4) 0.000 Sn5 0.0288(5) 0.0288(5) 0.0383(6) 0.000 0.0079(4) 0.000 Se6 0.0178(9) 0.0229(10) 0.0211(10) 0.000 0.0013(7) 0.000 Se7 0.0147(9) 0.0180(9) 0.0291(10) 0.000 0.0012(7) 0.000 Se8 0.0161(9) 0.0215(9) 0.0202(9) 0.000 0.0016(7) 0.000 Se9 0.0167(9) 0.0218(9) 0.0237(10) 0.000 0.0031(7) 0.000 Se10 0.0149(12) 0.0198(12) 0.0196(13) 0.000 0.0044(10) 0.000 Se11 0.0153(8) 0.0203(9) 0.0211(9) 0.000 0.0055(7) 0.000 Se12 0.0212(10) 0.0234(10) 0.0342(11) 0.000 0.0168(8) 0.000 Se13 0.0145(9) 0.0214(9) 0.0259(10) 0.000 0.0054(7) 0.000 Cs1 0.0169(19) 0.359(11) 0.029(2) 0.000 0.0060(14) 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 Bi1 Se8 2.847(2) . ? Bi1 Se8 2.8714(14) 7_547 ? Bi1 Se8 2.8714(14) 7_557 ? Bi1 Se7 2.9733(14) . ? Bi1 Se7 2.9734(14) 1_565 ? Bi1 Se6 3.047(2) . ? Bi2 Se6 2.8189(13) . ? Bi2 Se6 2.8190(13) 1_545 ? Bi2 Se9 2.889(2) . ? Bi2 Se7 3.041(2) . ? Bi2 Se10 3.0606(7) . ? Bi2 Se10 3.0606(7) 1_565 ? Bi3 Se12 2.783(2) . ? Bi3 Se9 2.8335(14) 5_647 ? Bi3 Se9 2.8335(14) 5_637 ? Bi3 Se7 3.0338(14) 1_545 ? Bi3 Se7 3.0338(14) . ? Bi3 Se10 3.0425(11) . ? Bi4 Se11 2.732(2) . ? Bi4 Se13 2.8322(15) 1_565 ? Bi4 Se13 2.8322(15) . ? Bi4 Se11 3.0617(16) 7_546 ? Bi4 Se11 3.0617(16) 7_556 ? Bi4 Se6 3.163(2) . ? Bi5 Se13 2.740(2) 1_546 ? Bi5 Se12 2.8157(16) . ? Bi5 Se12 2.8157(16) 1_545 ? Bi5 Se11 3.1433(17) 1_536 ? Bi5 Se11 3.1433(17) 1_546 ? Bi5 Cs1 4.6505(15) 1_546 ? Se6 Bi2 2.8190(13) 1_565 ? Se7 Bi1 2.9733(14) 1_545 ? Se7 Bi3 3.0339(14) 1_565 ? Se8 Bi1 2.8714(14) 7_547 ? Se8 Bi1 2.8714(14) 7_557 ? Se9 Bi3 2.8334(14) 5_647 ? Se9 Bi3 2.8334(14) 5_637 ? Se9 Cs1 3.486(2) . ? Se10 Bi3 3.0425(11) 5_637 ? Se10 Bi2 3.0606(7) 1_545 ? Se10 Bi2 3.0606(7) 5_647 ? Se10 Bi2 3.0606(7) 5_637 ? Se11 Bi4 3.0617(16) 7_546 ? Se11 Bi4 3.0617(16) 7_556 ? Se11 Bi5 3.1434(17) 1_574 ? Se11 Bi5 3.1434(17) 1_564 ? Se12 Sn5 2.8157(16) 1_565 ? Se12 Bi5 2.8157(16) 1_565 ? Se12 Cs1 3.6805(18) 1_556 ? Se12 Cs1 3.6805(18) 1_546 ? Se13 Sn5 2.740(2) 1_564 ? Se13 Bi5 2.740(2) 1_564 ? Se13 Bi4 2.8322(15) 1_545 ? Se13 Cs1 3.501(2) . ? Cs1 Se9 3.486(2) 5_646 ? Cs1 Se13 3.501(2) 5_646 ? Cs1 Se12 3.6805(18) 1_554 ? Cs1 Se12 3.6805(18) 1_564 ? Cs1 Se12 3.6806(18) 5_647 ? Cs1 Se12 3.6806(18) 5_637 ? Cs1 Cs1 4.1162(12) 1_565 ? Cs1 Cs1 4.1162(12) 1_545 ? Cs1 Bi5 4.6504(15) 1_564 ? Cs1 Bi5 4.6505(15) 5_637 ? 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 Se8 Bi1 Se8 91.79(5) . 7_547 ? Se8 Bi1 Se8 91.79(5) . 7_557 ? Se8 Bi1 Se8 91.58(6) 7_547 7_557 ? Se8 Bi1 Se7 86.35(5) . . ? Se8 Bi1 Se7 90.38(4) 7_547 . ? Se8 Bi1 Se7 177.34(5) 7_557 . ? Se8 Bi1 Se7 86.35(5) . 1_565 ? Se8 Bi1 Se7 177.34(5) 7_547 1_565 ? Se8 Bi1 Se7 90.38(4) 7_557 1_565 ? Se7 Bi1 Se7 87.61(5) . 1_565 ? Se8 Bi1 Se6 172.45(5) . . ? Se8 Bi1 Se6 93.47(5) 7_547 . ? Se8 Bi1 Se6 93.47(5) 7_557 . ? Se7 Bi1 Se6 88.20(5) . . ? Se7 Bi1 Se6 88.20(5) 1_565 . ? Se6 Bi2 Se6 93.79(6) . 1_545 ? Se6 Bi2 Se9 93.53(5) . . ? Se6 Bi2 Se9 93.53(5) 1_545 . ? Se6 Bi2 Se7 91.21(5) . . ? Se6 Bi2 Se7 91.21(5) 1_545 . ? Se9 Bi2 Se7 173.05(5) . . ? Se6 Bi2 Se10 175.16(3) . . ? Se6 Bi2 Se10 90.83(3) 1_545 . ? Se9 Bi2 Se10 87.61(3) . . ? Se7 Bi2 Se10 87.24(3) . . ? Se6 Bi2 Se10 90.83(3) . 1_565 ? Se6 Bi2 Se10 175.16(3) 1_545 1_565 ? Se9 Bi2 Se10 87.61(4) . 1_565 ? Se7 Bi2 Se10 87.24(3) . 1_565 ? Se10 Bi2 Se10 84.51(3) . 1_565 ? Se12 Bi3 Se9 90.15(5) . 5_647 ? Se12 Bi3 Se9 90.15(5) . 5_637 ? Se9 Bi3 Se9 93.16(6) 5_647 5_637 ? Se12 Bi3 Se7 93.24(6) . 1_545 ? Se9 Bi3 Se7 174.93(5) 5_647 1_545 ? Se9 Bi3 Se7 90.61(4) 5_637 1_545 ? Se12 Bi3 Se7 93.24(6) . . ? Se9 Bi3 Se7 90.61(4) 5_647 . ? Se9 Bi3 Se7 174.93(5) 5_637 . ? Se7 Bi3 Se7 85.44(5) 1_545 . ? Se12 Bi3 Se10 178.73(5) . . ? Se9 Bi3 Se10 88.98(5) 5_647 . ? Se9 Bi3 Se10 88.98(5) 5_637 . ? Se7 Bi3 Se10 87.70(5) 1_545 . ? Se7 Bi3 Se10 87.70(5) . . ? Se11 Bi4 Se13 88.79(5) . 1_565 ? Se11 Bi4 Se13 88.79(5) . . ? Se13 Bi4 Se13 93.22(6) 1_565 . ? Se11 Bi4 Se11 90.52(5) . 7_546 ? Se13 Bi4 Se11 175.57(4) 1_565 7_546 ? Se13 Bi4 Se11 91.15(4) . 7_546 ? Se11 Bi4 Se11 90.52(5) . 7_556 ? Se13 Bi4 Se11 91.15(4) 1_565 7_556 ? Se13 Bi4 Se11 175.57(4) . 7_556 ? Se11 Bi4 Se11 84.48(6) 7_546 7_556 ? Se11 Bi4 Se6 171.67(6) . . ? Se13 Bi4 Se6 96.91(5) 1_565 . ? Se13 Bi4 Se6 96.91(5) . . ? Se11 Bi4 Se6 83.32(5) 7_546 . ? Se11 Bi4 Se6 83.32(5) 7_556 . ? Se13 Bi5 Se12 79.77(5) 1_546 . ? Se13 Bi5 Se12 79.77(5) 1_546 1_545 ? Se12 Bi5 Se12 93.93(7) . 1_545 ? Se13 Bi5 Se11 82.57(5) 1_546 1_536 ? Se12 Bi5 Se11 161.14(7) . 1_536 ? Se12 Bi5 Se11 89.38(5) 1_545 1_536 ? Se13 Bi5 Se11 82.57(5) 1_546 1_546 ? Se12 Bi5 Se11 89.38(5) . 1_546 ? Se12 Bi5 Se11 161.14(7) 1_545 1_546 ? Se11 Bi5 Se11 81.80(6) 1_536 1_546 ? Se13 Bi5 Cs1 48.52(4) 1_546 1_546 ? Se12 Bi5 Cs1 52.32(4) . 1_546 ? Se12 Bi5 Cs1 52.32(4) 1_545 1_546 ? Se11 Bi5 Cs1 118.18(4) 1_536 1_546 ? Se11 Bi5 Cs1 118.18(4) 1_546 1_546 ? Bi2 Se6 Bi2 93.79(6) . 1_565 ? Bi2 Se6 Bi1 91.61(5) . . ? Bi2 Se6 Bi1 91.61(5) 1_565 . ? Bi2 Se6 Bi4 121.97(5) . . ? Bi2 Se6 Bi4 121.97(5) 1_565 . ? Bi1 Se6 Bi4 126.86(7) . . ? Bi1 Se7 Bi1 87.61(5) . 1_545 ? Bi1 Se7 Bi3 178.08(7) . . ? Bi1 Se7 Bi3 93.46(2) 1_545 . ? Bi1 Se7 Bi3 93.46(2) . 1_565 ? Bi1 Se7 Bi3 178.08(7) 1_545 1_565 ? Bi3 Se7 Bi3 85.43(5) . 1_565 ? Bi1 Se7 Bi2 88.81(5) . . ? Bi1 Se7 Bi2 88.81(5) 1_545 . ? Bi3 Se7 Bi2 92.81(5) . . ? Bi3 Se7 Bi2 92.81(5) 1_565 . ? Bi1 Se8 Bi1 88.21(5) . 7_547 ? Bi1 Se8 Bi1 88.21(5) . 7_557 ? Bi1 Se8 Bi1 91.58(6) 7_547 7_557 ? Bi3 Se9 Bi3 93.17(6) 5_647 5_637 ? Bi3 Se9 Bi2 95.32(5) 5_647 . ? Bi3 Se9 Bi2 95.32(5) 5_637 . ? Bi3 Se9 Cs1 101.89(5) 5_647 . ? Bi3 Se9 Cs1 101.89(5) 5_637 . ? Bi2 Se9 Cs1 154.81(6) . . ? Bi3 Se10 Bi3 179.999(1) 5_637 . ? Bi3 Se10 Bi2 87.75(2) 5_637 1_545 ? Bi3 Se10 Bi2 92.25(2) . 1_545 ? Bi3 Se10 Bi2 87.75(2) 5_637 . ? Bi3 Se10 Bi2 92.25(2) . . ? Bi2 Se10 Bi2 84.51(3) 1_545 . ? Bi3 Se10 Bi2 92.25(2) 5_637 5_647 ? Bi3 Se10 Bi2 87.75(2) . 5_647 ? Bi2 Se10 Bi2 179.998(1) 1_545 5_647 ? Bi2 Se10 Bi2 95.49(3) . 5_647 ? Bi3 Se10 Bi2 92.25(2) 5_637 5_637 ? Bi3 Se10 Bi2 87.75(2) . 5_637 ? Bi2 Se10 Bi2 95.49(3) 1_545 5_637 ? Bi2 Se10 Bi2 180.0 . 5_637 ? Bi2 Se10 Bi2 84.51(3) 5_647 5_637 ? Bi4 Se11 Bi4 89.48(5) . 7_546 ? Bi4 Se11 Bi4 89.48(5) . 7_556 ? Bi4 Se11 Bi4 84.48(6) 7_546 7_556 ? Bi4 Se11 Bi5 90.61(5) . 1_574 ? Bi4 Se11 Bi5 178.66(5) 7_546 1_574 ? Bi4 Se11 Bi5 96.86(3) 7_556 1_574 ? Bi4 Se11 Bi5 90.61(5) . 1_564 ? Bi4 Se11 Bi5 96.86(3) 7_546 1_564 ? Bi4 Se11 Bi5 178.66(5) 7_556 1_564 ? Bi5 Se11 Bi5 81.80(6) 1_574 1_564 ? Bi3 Se12 Sn5 111.58(6) . 1_565 ? Bi3 Se12 Bi5 111.58(6) . 1_565 ? Sn5 Se12 Bi5 0.00(5) 1_565 1_565 ? Bi3 Se12 Bi5 111.59(6) . . ? Sn5 Se12 Bi5 93.93(7) 1_565 . ? Bi5 Se12 Bi5 93.93(7) 1_565 . ? Bi3 Se12 Cs1 98.31(5) . 1_556 ? Sn5 Se12 Cs1 90.42(4) 1_565 1_556 ? Bi5 Se12 Cs1 90.42(4) 1_565 1_556 ? Bi5 Se12 Cs1 145.57(7) . 1_556 ? Bi3 Se12 Cs1 98.31(5) . 1_546 ? Sn5 Se12 Cs1 145.57(7) 1_565 1_546 ? Bi5 Se12 Cs1 145.57(7) 1_565 1_546 ? Bi5 Se12 Cs1 90.42(3) . 1_546 ? Cs1 Se12 Cs1 68.00(4) 1_556 1_546 ? Sn5 Se13 Bi5 0.00(4) 1_564 1_564 ? Sn5 Se13 Bi4 97.40(5) 1_564 1_545 ? Bi5 Se13 Bi4 97.40(5) 1_564 1_545 ? Sn5 Se13 Bi4 97.40(5) 1_564 . ? Bi5 Se13 Bi4 97.40(5) 1_564 . ? Bi4 Se13 Bi4 93.22(6) 1_545 . ? Sn5 Se13 Cs1 95.58(6) 1_564 . ? Bi5 Se13 Cs1 95.58(6) 1_564 . ? Bi4 Se13 Cs1 131.23(3) 1_545 . ? Bi4 Se13 Cs1 131.23(3) . . ? Se9 Cs1 Se9 180.0 5_646 . ? Se9 Cs1 Se13 114.47(4) 5_646 . ? Se9 Cs1 Se13 65.53(4) . . ? Se9 Cs1 Se13 65.53(4) 5_646 5_646 ? Se9 Cs1 Se13 114.47(4) . 5_646 ? Se13 Cs1 Se13 180.0 . 5_646 ? Se9 Cs1 Se12 67.34(4) 5_646 1_554 ? Se9 Cs1 Se12 112.66(4) . 1_554 ? Se13 Cs1 Se12 59.43(4) . 1_554 ? Se13 Cs1 Se12 120.57(4) 5_646 1_554 ? Se9 Cs1 Se12 67.34(4) 5_646 1_564 ? Se9 Cs1 Se12 112.66(4) . 1_564 ? Se13 Cs1 Se12 59.43(4) . 1_564 ? Se13 Cs1 Se12 120.57(4) 5_646 1_564 ? Se12 Cs1 Se12 68.00(4) 1_554 1_564 ? Se9 Cs1 Se12 112.66(4) 5_646 5_647 ? Se9 Cs1 Se12 67.34(4) . 5_647 ? Se13 Cs1 Se12 120.57(4) . 5_647 ? Se13 Cs1 Se12 59.43(4) 5_646 5_647 ? Se12 Cs1 Se12 180.0 1_554 5_647 ? Se12 Cs1 Se12 112.00(4) 1_564 5_647 ? Se9 Cs1 Se12 112.66(4) 5_646 5_637 ? Se9 Cs1 Se12 67.34(4) . 5_637 ? Se13 Cs1 Se12 120.57(4) . 5_637 ? Se13 Cs1 Se12 59.43(4) 5_646 5_637 ? Se12 Cs1 Se12 112.00(4) 1_554 5_637 ? Se12 Cs1 Se12 180.0 1_564 5_637 ? Se12 Cs1 Se12 68.00(4) 5_647 5_637 ? Se9 Cs1 Cs1 90.000(1) 5_646 1_565 ? Se9 Cs1 Cs1 90.0 . 1_565 ? Se13 Cs1 Cs1 90.0 . 1_565 ? Se13 Cs1 Cs1 90.0 5_646 1_565 ? Se12 Cs1 Cs1 124.00(2) 1_554 1_565 ? Se12 Cs1 Cs1 56.00(2) 1_564 1_565 ? Se12 Cs1 Cs1 56.00(2) 5_647 1_565 ? Se12 Cs1 Cs1 124.00(2) 5_637 1_565 ? Se9 Cs1 Cs1 90.0 5_646 1_545 ? Se9 Cs1 Cs1 90.0 . 1_545 ? Se13 Cs1 Cs1 90.0 . 1_545 ? Se13 Cs1 Cs1 90.0 5_646 1_545 ? Se12 Cs1 Cs1 56.00(2) 1_554 1_545 ? Se12 Cs1 Cs1 124.00(2) 1_564 1_545 ? Se12 Cs1 Cs1 124.00(2) 5_647 1_545 ? Se12 Cs1 Cs1 56.00(2) 5_637 1_545 ? Cs1 Cs1 Cs1 179.999(1) 1_565 1_545 ? Se9 Cs1 Bi5 78.57(3) 5_646 1_564 ? Se9 Cs1 Bi5 101.43(4) . 1_564 ? Se13 Cs1 Bi5 35.90(4) . 1_564 ? Se13 Cs1 Bi5 144.10(4) 5_646 1_564 ? Se12 Cs1 Bi5 37.26(2) 1_554 1_564 ? Se12 Cs1 Bi5 37.26(2) 1_564 1_564 ? Se12 Cs1 Bi5 142.74(2) 5_647 1_564 ? Se12 Cs1 Bi5 142.74(2) 5_637 1_564 ? Cs1 Cs1 Bi5 90.0 1_565 1_564 ? Cs1 Cs1 Bi5 90.001(1) 1_545 1_564 ? Se9 Cs1 Bi5 101.43(4) 5_646 5_637 ? Se9 Cs1 Bi5 78.57(4) . 5_637 ? Se13 Cs1 Bi5 144.10(4) . 5_637 ? Se13 Cs1 Bi5 35.90(4) 5_646 5_637 ? Se12 Cs1 Bi5 142.74(2) 1_554 5_637 ? Se12 Cs1 Bi5 142.74(2) 1_564 5_637 ? Se12 Cs1 Bi5 37.26(2) 5_647 5_637 ? Se12 Cs1 Bi5 37.26(2) 5_637 5_637 ? Cs1 Cs1 Bi5 90.0 1_565 5_637 ? Cs1 Cs1 Bi5 90.0 1_545 5_637 ? Bi5 Cs1 Bi5 180.0 1_564 5_637 ? _diffrn_measured_fraction_theta_max 0.923 _diffrn_reflns_theta_full 28.41 _diffrn_measured_fraction_theta_full 0.923 _refine_diff_density_max 3.843 _refine_diff_density_min -3.512 _refine_diff_density_rms 0.594