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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _audit_creation_method 'Jana2006 Version : 16/01/2012' _journal_date_recd_electronic 2012-01-17 _journal_date_accepted 2012-04-23 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2012 _journal_volume 68 _journal_issue 4 _journal_page_first 341 _journal_page_last 355 _journal_paper_doi https://doi.org/10.1107/S0108768112018095 _journal_paper_category FA _journal_coeditor_code BP5040 _publ_contact_author_name 'Elcoro, Luis' _publ_contact_author_address ;Dpto. de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia University of the Basque Country UPV EHU Apdo. 644 Bilbao 48080 Spain ; _publ_contact_author_email luis.elcoro@ehu.es _publ_section_title ;Unified (3+1)-dimensional superspace description of the 2212-type stair-like [Bi~2~Sr~3~Fe~2~O~9~]~m~[Bi~4~Sr~6~Fe~2~O~16~] family of compounds ; loop_ _publ_author_name _publ_author_address 'Elcoro, Luis' ;Dpto. de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia University of the Basque Country UPV EHU Apdo. 644 Bilbao 48080 Spain ; 'Perez, Olivier' ;CRISMAT UMR CNRS6508 6 Bd du Marechal Juin 14050 CEDEX 4 Caen France ; 'Perez-Mato, J. M.' ;Dpto. de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia University of the Basque Country UPV EHU Apdo. 644 Bilbao 48080 Spain ; 'Petricek, Vaclav' ;Institute of Physics Academy of Sciences of the Czech Republic v.v.i. Na Slovance 2 182 21 Praha 8 Czech Republic ; data_I _chemical_formula_sum 'Bi12 Fe10 O52 Sr18' _chemical_formula_weight 5475.3 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name X2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3+1/2,x4+1/2 6 -x1+1/2,x2+1/2,-x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 8 x1+1/2,-x2+1/2,x3+1/2,x4 _cell_length_a 3.6174 _cell_length_b 5.48 _cell_length_c 3.4641 _cell_angle_alpha 90 _cell_angle_beta 81.2438 _cell_angle_gamma 90 _cell_volume 67.86972 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.275000 0.000000 -0.300000 _jana_cell_commen_supercell_matrix_1_1 4 _jana_cell_commen_supercell_matrix_1_3 4 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_3_1 -3 _jana_cell_commen_supercell_matrix_3_3 7 _jana_cell_commen_t_section_1 0.006 _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1071.354 _exptl_crystal_F_000 118 _exptl_absorpt_coefficient_mu 9851.698 _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 2674 _reflns_number_gt 2671 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0964 _refine_ls_wR_factor_gt 0.1208 _refine_ls_R_factor_all 0.0964 _refine_ls_wR_factor_ref 0.1208 _refine_ls_goodness_of_fit_ref 3.00 _refine_ls_goodness_of_fit_gt 3.00 _refine_ls_number_reflns 2674 _refine_ls_number_parameters 131 _refine_ls_number_constraints 789 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.1077 10.2566 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr 0 0 0 Uani 0.0097(3) 4 0.225 d ? ? ? Bi Bi 0 0 0 Uani 0.0097(3) 8 0.075 d ? ? ? Fe Fe 0 0 0 Uani 0.0097(3) 4 0.125 d ? ? ? O1 O 0 0.451(3) 0 Uiso 0.024(3) 4 0.375 d ? ? ? O2 O 0.238(4) 0.243(3) 0.266(4) Uiso 0.018(3) 8 0.1375 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 Sr Sr 0.0113(5) 0.0084(7) 0.0098(5) 0 -0.0032(3) 0 Bi Bi 0.0113(5) 0.0084(7) 0.0098(5) 0 -0.0032(3) 0 Fe Fe 0.0113(5) 0.0084(7) 0.0098(5) 0 -0.0032(3) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr 0.75 0.225 Bi 0.9 0.075 Fe 0 0.125 O1 0.25 0.375 O2 -0.0080(15) 0.1375 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Srx1 Sr x 1 Sry1 Sr y 1 Srz1 Sr z 1 Srx2 Sr x 2 Sry2 Sr y 2 Srz2 Sr z 2 Srx3 Sr x 3 Sry3 Sr y 3 Srz3 Sr z 3 Srx4 Sr x 4 Sry4 Sr y 4 Srz4 Sr z 4 Srx5 Sr x 5 Sry5 Sr y 5 Srz5 Sr z 5 Srx6 Sr x 6 Sry6 Sr y 6 Srz6 Sr z 6 Srx7 Sr x 7 Sry7 Sr y 7 Srz7 Sr z 7 Srx8 Sr x 8 Sry8 Sr y 8 Srz8 Sr z 8 Srx9 Sr x 9 Sry9 Sr y 9 Srz9 Sr z 9 Srx10 Sr x 10 Sry10 Sr y 10 Srz10 Sr z 10 Srx11 Sr x 11 Sry11 Sr y 11 Srz11 Sr z 11 Srx12 Sr x 12 Sry12 Sr y 12 Srz12 Sr z 12 Srx13 Sr x 13 Sry13 Sr y 13 Srz13 Sr z 13 Srx14 Sr x 14 Sry14 Sr y 14 Srz14 Sr z 14 Srx15 Sr x 15 Sry15 Sr y 15 Srz15 Sr z 15 Srx16 Sr x 16 Sry16 Sr y 16 Srz16 Sr z 16 Srx17 Sr x 17 Sry17 Sr y 17 Srz17 Sr z 17 Srx18 Sr x 18 Sry18 Sr y 18 Srz18 Sr z 18 Srx19 Sr x 19 Sry19 Sr y 19 Srz19 Sr z 19 Srx20 Sr x 20 Sry20 Sr y 20 Srz20 Sr z 20 Srx21 Sr x 21 Sry21 Sr y 21 Srz21 Sr z 21 Srx22 Sr x 22 Sry22 Sr y 22 Srz22 Sr z 22 Srx23 Sr x 23 Sry23 Sr y 23 Srz23 Sr z 23 Srx24 Sr x 24 Sry24 Sr y 24 Srz24 Sr z 24 Srx25 Sr x 25 Sry25 Sr y 25 Srz25 Sr z 25 Srx26 Sr x 26 Sry26 Sr y 26 Srz26 Sr z 26 Srx27 Sr x 27 Sry27 Sr y 27 Srz27 Sr z 27 Srx28 Sr x 28 Sry28 Sr y 28 Srz28 Sr z 28 Srx29 Sr x 29 Sry29 Sr y 29 Srz29 Sr z 29 Srx30 Sr x 30 Sry30 Sr y 30 Srz30 Sr z 30 Srx31 Sr x 31 Sry31 Sr y 31 Srz31 Sr z 31 Srx32 Sr x 32 Sry32 Sr y 32 Srz32 Sr z 32 Srx33 Sr x 33 Sry33 Sr y 33 Srz33 Sr z 33 Srx34 Sr x 34 Sry34 Sr y 34 Srz34 Sr z 34 Srx35 Sr x 35 Sry35 Sr y 35 Srz35 Sr z 35 Srx36 Sr x 36 Sry36 Sr y 36 Srz36 Sr z 36 Bix1 Bi x 1 Biy1 Bi y 1 Biz1 Bi z 1 Bix2 Bi x 2 Biy2 Bi y 2 Biz2 Bi z 2 Bix3 Bi x 3 Biy3 Bi y 3 Biz3 Bi z 3 Bix4 Bi x 4 Biy4 Bi y 4 Biz4 Bi z 4 Bix5 Bi x 5 Biy5 Bi y 5 Biz5 Bi z 5 Bix6 Bi x 6 Biy6 Bi y 6 Biz6 Bi z 6 Bix7 Bi x 7 Biy7 Bi y 7 Biz7 Bi z 7 Bix8 Bi x 8 Biy8 Bi y 8 Biz8 Bi z 8 Bix9 Bi x 9 Biy9 Bi y 9 Biz9 Bi z 9 Bix10 Bi x 10 Biy10 Bi y 10 Biz10 Bi z 10 Bix11 Bi x 11 Biy11 Bi y 11 Biz11 Bi z 11 Bix12 Bi x 12 Biy12 Bi y 12 Biz12 Bi z 12 Bix13 Bi x 13 Biy13 Bi y 13 Biz13 Bi z 13 Bix14 Bi x 14 Biy14 Bi y 14 Biz14 Bi z 14 Bix15 Bi x 15 Biy15 Bi y 15 Biz15 Bi z 15 Bix16 Bi x 16 Biy16 Bi y 16 Biz16 Bi z 16 Bix17 Bi x 17 Biy17 Bi y 17 Biz17 Bi z 17 Bix18 Bi x 18 Biy18 Bi y 18 Biz18 Bi z 18 Bix19 Bi x 19 Biy19 Bi y 19 Biz19 Bi z 19 Bix20 Bi x 20 Biy20 Bi y 20 Biz20 Bi z 20 Bix21 Bi x 21 Biy21 Bi y 21 Biz21 Bi z 21 Bix22 Bi x 22 Biy22 Bi y 22 Biz22 Bi z 22 Bix23 Bi x 23 Biy23 Bi y 23 Biz23 Bi z 23 Bix24 Bi x 24 Biy24 Bi y 24 Biz24 Bi z 24 Bix25 Bi x 25 Biy25 Bi y 25 Biz25 Bi z 25 Bix26 Bi x 26 Biy26 Bi y 26 Biz26 Bi z 26 Bix27 Bi x 27 Biy27 Bi y 27 Biz27 Bi z 27 Bix28 Bi x 28 Biy28 Bi y 28 Biz28 Bi z 28 Bix29 Bi x 29 Biy29 Bi y 29 Biz29 Bi z 29 Bix30 Bi x 30 Biy30 Bi y 30 Biz30 Bi z 30 Bix31 Bi x 31 Biy31 Bi y 31 Biz31 Bi z 31 Bix32 Bi x 32 Biy32 Bi y 32 Biz32 Bi z 32 Bix33 Bi x 33 Biy33 Bi y 33 Biz33 Bi z 33 Bix34 Bi x 34 Biy34 Bi y 34 Biz34 Bi z 34 Bix35 Bi x 35 Biy35 Bi y 35 Biz35 Bi z 35 Bix36 Bi x 36 Biy36 Bi y 36 Biz36 Bi z 36 Fex1 Fe x 1 Fey1 Fe y 1 Fez1 Fe z 1 Fex2 Fe x 2 Fey2 Fe y 2 Fez2 Fe z 2 Fex3 Fe x 3 Fey3 Fe y 3 Fez3 Fe z 3 Fex4 Fe x 4 Fey4 Fe y 4 Fez4 Fe z 4 Fex5 Fe x 5 Fey5 Fe y 5 Fez5 Fe z 5 Fex6 Fe x 6 Fey6 Fe y 6 Fez6 Fe z 6 Fex7 Fe x 7 Fey7 Fe y 7 Fez7 Fe z 7 Fex8 Fe x 8 Fey8 Fe y 8 Fez8 Fe z 8 Fex9 Fe x 9 Fey9 Fe y 9 Fez9 Fe z 9 Fex10 Fe x 10 Fey10 Fe y 10 Fez10 Fe z 10 Fex11 Fe x 11 Fey11 Fe y 11 Fez11 Fe z 11 Fex12 Fe x 12 Fey12 Fe y 12 Fez12 Fe z 12 Fex13 Fe x 13 Fey13 Fe y 13 Fez13 Fe z 13 Fex14 Fe x 14 Fey14 Fe y 14 Fez14 Fe z 14 Fex15 Fe x 15 Fey15 Fe y 15 Fez15 Fe z 15 Fex16 Fe x 16 Fey16 Fe y 16 Fez16 Fe z 16 Fex17 Fe x 17 Fey17 Fe y 17 Fez17 Fe z 17 Fex18 Fe x 18 Fey18 Fe y 18 Fez18 Fe z 18 Fex19 Fe x 19 Fey19 Fe y 19 Fez19 Fe z 19 Fex20 Fe x 20 Fey20 Fe y 20 Fez20 Fe z 20 Fex21 Fe x 21 Fey21 Fe y 21 Fez21 Fe z 21 Fex22 Fe x 22 Fey22 Fe y 22 Fez22 Fe z 22 Fex23 Fe x 23 Fey23 Fe y 23 Fez23 Fe z 23 Fex24 Fe x 24 Fey24 Fe y 24 Fez24 Fe z 24 Fex25 Fe x 25 Fey25 Fe y 25 Fez25 Fe z 25 Fex26 Fe x 26 Fey26 Fe y 26 Fez26 Fe z 26 Fex27 Fe x 27 Fey27 Fe y 27 Fez27 Fe z 27 Fex28 Fe x 28 Fey28 Fe y 28 Fez28 Fe z 28 Fex29 Fe x 29 Fey29 Fe y 29 Fez29 Fe z 29 Fex30 Fe x 30 Fey30 Fe y 30 Fez30 Fe z 30 Fex31 Fe x 31 Fey31 Fe y 31 Fez31 Fe z 31 Fex32 Fe x 32 Fey32 Fe y 32 Fez32 Fe z 32 Fex33 Fe x 33 Fey33 Fe y 33 Fez33 Fe z 33 Fex34 Fe x 34 Fey34 Fe y 34 Fez34 Fe z 34 Fex35 Fe x 35 Fey35 Fe y 35 Fez35 Fe z 35 Fex36 Fe x 36 Fey36 Fe y 36 Fez36 Fe z 36 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Srx1 0 0 Sry1 0 0.0077(3) Srz1 0 0 Srx2 0 -0.0078(3) Sry2 0 0 Srz2 0 -0.0344(4) Srx3 0 0 Sry3 0 0.0092(4) Srz3 0 0 Srx4 0 -0.1896(4) Sry4 0 0 Srz4 0 0.0866(4) Srx5 0 0 Sry5 0 -0.0046(4) Srz5 0 0 Srx6 0 0.0427(4) Sry6 0 0 Srz6 0 -0.0242(5) Srx7 0 0 Sry7 0 -0.0071(4) Srz7 0 0 Srx8 0 0.0328(4) Sry8 0 0 Srz8 0 -0.0062(5) Srx9 0 0 Sry9 0 -0.0017(4) Srz9 0 0 Srx10 0 -0.0475(4) Sry10 0 0 Srz10 0 0.0733(4) Srx11 0 0 Sry11 0 0.0043(4) Srz11 0 0 Srx12 0 -0.0081(4) Sry12 0 0 Srz12 0 0.0104(5) Srx13 0 0 Sry13 0 0.0015(5) Srz13 0 0 Srx14 0 -0.0090(4) Sry14 0 0 Srz14 0 -0.0049(5) Srx15 0 0 Sry15 0 -0.0026(5) Srz15 0 0 Srx16 0 0.0008(4) Sry16 0 0 Srz16 0 -0.0078(5) Srx17 0 0 Sry17 0 0.0002(6) Srz17 0 0 Srx18 0 -0.0229(4) Sry18 0 0 Srz18 0 0.0101(4) Srx19 0 0 Sry19 0 0.0008(8) Srz19 0 0 Srx20 0 0.0094(4) Sry20 0 0 Srz20 0 -0.0032(5) Srx21 0 0 Sry21 0 -0.0003(8) Srz21 0 0 Srx22 0 0.0060(5) Sry22 0 0 Srz22 0 -0.0018(5) Srx23 0 0 Sry23 0 0.0010(9) Srz23 0 0 Srx24 0 -0.0076(4) Sry24 0 0 Srz24 0 0.0115(5) Srx25 0 0 Sry25 0 0.0002(8) Srz25 0 0 Srx26 0 -0.0045(4) Sry26 0 0 Srz26 0 0.0054(5) Srx27 0 0 Sry27 0 -0.0002(12) Srz27 0 0 Srx28 0 0.0007(5) Sry28 0 0 Srz28 0 -0.0027(5) Srx29 0 0 Sry29 0 0.0008(12) Srz29 0 0 Srx30 0 0.0005(5) Sry30 0 0 Srz30 0 -0.0007(6) Srx31 0 0 Sry31 0 0.0004(11) Srz31 0 0 Srx32 0 -0.0045(5) Sry32 0 0 Srz32 0 0.0026(6) Srx33 0 0 Sry33 0 -0.0026(12) Srz33 0 0 Srx34 0 0.0034(4) Sry34 0 0 Srz34 0 -0.0020(5) Srx35 0 0 Sry35 0 0.0003(9) Srz35 0 0 Srx36 0 0.0068(4) Sry36 0 0 Srz36 0 -0.0021(5) Bix1 0 0 Biy1 0 0.0077(3) Biz1 0 0 Bix2 0 -0.0078(3) Biy2 0 0 Biz2 0 -0.0344(4) Bix3 0 0 Biy3 0 0.0092(4) Biz3 0 0 Bix4 0 -0.1896(4) Biy4 0 0 Biz4 0 0.0866(4) Bix5 0 0 Biy5 0 -0.0046(4) Biz5 0 0 Bix6 0 0.0427(4) Biy6 0 0 Biz6 0 -0.0242(5) Bix7 0 0 Biy7 0 -0.0071(4) Biz7 0 0 Bix8 0 0.0328(4) Biy8 0 0 Biz8 0 -0.0062(5) Bix9 0 0 Biy9 0 -0.0017(4) Biz9 0 0 Bix10 0 -0.0475(4) Biy10 0 0 Biz10 0 0.0733(4) Bix11 0 0 Biy11 0 0.0043(4) Biz11 0 0 Bix12 0 -0.0081(4) Biy12 0 0 Biz12 0 0.0104(5) Bix13 0 0 Biy13 0 0.0015(5) Biz13 0 0 Bix14 0 -0.0090(4) Biy14 0 0 Biz14 0 -0.0049(5) Bix15 0 0 Biy15 0 -0.0026(5) Biz15 0 0 Bix16 0 0.0008(4) Biy16 0 0 Biz16 0 -0.0078(5) Bix17 0 0 Biy17 0 0.0002(6) Biz17 0 0 Bix18 0 -0.0229(4) Biy18 0 0 Biz18 0 0.0101(4) Bix19 0 0 Biy19 0 0.0008(8) Biz19 0 0 Bix20 0 0.0094(4) Biy20 0 0 Biz20 0 -0.0032(5) Bix21 0 0 Biy21 0 -0.0003(8) Biz21 0 0 Bix22 0 0.0060(5) Biy22 0 0 Biz22 0 -0.0018(5) Bix23 0 0 Biy23 0 0.0010(9) Biz23 0 0 Bix24 0 -0.0076(4) Biy24 0 0 Biz24 0 0.0115(5) Bix25 0 0 Biy25 0 0.0002(8) Biz25 0 0 Bix26 0 -0.0045(4) Biy26 0 0 Biz26 0 0.0054(5) Bix27 0 0 Biy27 0 -0.0002(12) Biz27 0 0 Bix28 0 0.0007(5) Biy28 0 0 Biz28 0 -0.0027(5) Bix29 0 0 Biy29 0 0.0008(12) Biz29 0 0 Bix30 0 0.0005(5) Biy30 0 0 Biz30 0 -0.0007(6) Bix31 0 0 Biy31 0 0.0004(11) Biz31 0 0 Bix32 0 -0.0045(5) Biy32 0 0 Biz32 0 0.0026(6) Bix33 0 0 Biy33 0 -0.0026(12) Biz33 0 0 Bix34 0 0.0034(4) Biy34 0 0 Biz34 0 -0.0020(5) Bix35 0 0 Biy35 0 0.0003(9) Biz35 0 0 Bix36 0 0.0068(4) Biy36 0 0 Biz36 0 -0.0021(5) Fex1 0 0 Fey1 0 0.0077(3) Fez1 0 0 Fex2 0 -0.0078(3) Fey2 0 0 Fez2 0 -0.0344(4) Fex3 0 0 Fey3 0 0.0092(4) Fez3 0 0 Fex4 0 -0.1896(4) Fey4 0 0 Fez4 0 0.0866(4) Fex5 0 0 Fey5 0 -0.0046(4) Fez5 0 0 Fex6 0 0.0427(4) Fey6 0 0 Fez6 0 -0.0242(5) Fex7 0 0 Fey7 0 -0.0071(4) Fez7 0 0 Fex8 0 0.0328(4) Fey8 0 0 Fez8 0 -0.0062(5) Fex9 0 0 Fey9 0 -0.0017(4) Fez9 0 0 Fex10 0 -0.0475(4) Fey10 0 0 Fez10 0 0.0733(4) Fex11 0 0 Fey11 0 0.0043(4) Fez11 0 0 Fex12 0 -0.0081(4) Fey12 0 0 Fez12 0 0.0104(5) Fex13 0 0 Fey13 0 0.0015(5) Fez13 0 0 Fex14 0 -0.0090(4) Fey14 0 0 Fez14 0 -0.0049(5) Fex15 0 0 Fey15 0 -0.0026(5) Fez15 0 0 Fex16 0 0.0008(4) Fey16 0 0 Fez16 0 -0.0078(5) Fex17 0 0 Fey17 0 0.0002(6) Fez17 0 0 Fex18 0 -0.0229(4) Fey18 0 0 Fez18 0 0.0101(4) Fex19 0 0 Fey19 0 0.0008(8) Fez19 0 0 Fex20 0 0.0094(4) Fey20 0 0 Fez20 0 -0.0032(5) Fex21 0 0 Fey21 0 -0.0003(8) Fez21 0 0 Fex22 0 0.0060(5) Fey22 0 0 Fez22 0 -0.0018(5) Fex23 0 0 Fey23 0 0.0010(9) Fez23 0 0 Fex24 0 -0.0076(4) Fey24 0 0 Fez24 0 0.0115(5) Fex25 0 0 Fey25 0 0.0002(8) Fez25 0 0 Fex26 0 -0.0045(4) Fey26 0 0 Fez26 0 0.0054(5) Fex27 0 0 Fey27 0 -0.0002(12) Fez27 0 0 Fex28 0 0.0007(5) Fey28 0 0 Fez28 0 -0.0027(5) Fex29 0 0 Fey29 0 0.0008(12) Fez29 0 0 Fex30 0 0.0005(5) Fey30 0 0 Fez30 0 -0.0007(6) Fex31 0 0 Fey31 0 0.0004(11) Fez31 0 0 Fex32 0 -0.0045(5) Fey32 0 0 Fez32 0 0.0026(6) Fex33 0 0 Fey33 0 -0.0026(12) Fez33 0 0 Fex34 0 0.0034(4) Fey34 0 0 Fez34 0 -0.0020(5) Fex35 0 0 Fey35 0 0.0003(9) Fez35 0 0 Fex36 0 0.0068(4) Fey36 0 0 Fez36 0 -0.0021(5) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff O1 x 1 0.180(6) O1 y 1 0 O1 z 1 0.000(6) O1 x 2 0 O1 y 2 -0.070(6) O1 z 2 0 O1 x 3 0.262(9) O1 y 3 0 O1 z 3 0.158(10) O1 x 4 0 O1 y 4 0.034(8) O1 z 4 0 O1 x 5 -0.144(11) O1 y 5 0 O1 z 5 0.146(13) O1 x 6 0 O1 y 6 0.052(10) O1 z 6 0 O1 x 7 -0.044(13) O1 y 7 0 O1 z 7 -0.006(15) O1 x 8 0 O1 y 8 -0.005(12) O1 z 8 0 O2 x 1 -0.076(6) O2 y 1 0.010(5) O2 z 1 0.010(6) O2 x 2 -0.012(10) O2 y 2 -0.015(7) O2 z 2 0.018(11) O2 x 3 0.091(9) O2 y 3 0.015(8) O2 z 3 -0.062(10) O2 x 4 -0.020(17) O2 y 4 -0.011(12) O2 z 4 0.020(16) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id SrU111 Sr U11 1 SrU221 Sr U22 1 SrU331 Sr U33 1 SrU121 Sr U12 1 SrU131 Sr U13 1 SrU231 Sr U23 1 SrU112 Sr U11 2 SrU222 Sr U22 2 SrU332 Sr U33 2 SrU122 Sr U12 2 SrU132 Sr U13 2 SrU232 Sr U23 2 SrU113 Sr U11 3 SrU223 Sr U22 3 SrU333 Sr U33 3 SrU123 Sr U12 3 SrU133 Sr U13 3 SrU233 Sr U23 3 SrU114 Sr U11 4 SrU224 Sr U22 4 SrU334 Sr U33 4 SrU124 Sr U12 4 SrU134 Sr U13 4 SrU234 Sr U23 4 SrU115 Sr U11 5 SrU225 Sr U22 5 SrU335 Sr U33 5 SrU125 Sr U12 5 SrU135 Sr U13 5 SrU235 Sr U23 5 SrU116 Sr U11 6 SrU226 Sr U22 6 SrU336 Sr U33 6 SrU126 Sr U12 6 SrU136 Sr U13 6 SrU236 Sr U23 6 SrU117 Sr U11 7 SrU227 Sr U22 7 SrU337 Sr U33 7 SrU127 Sr U12 7 SrU137 Sr U13 7 SrU237 Sr U23 7 SrU118 Sr U11 8 SrU228 Sr U22 8 SrU338 Sr U33 8 SrU128 Sr U12 8 SrU138 Sr U13 8 SrU238 Sr U23 8 SrU119 Sr U11 9 SrU229 Sr U22 9 SrU339 Sr U33 9 SrU129 Sr U12 9 SrU139 Sr U13 9 SrU239 Sr U23 9 SrU1110 Sr U11 10 SrU2210 Sr U22 10 SrU3310 Sr U33 10 SrU1210 Sr U12 10 SrU1310 Sr U13 10 SrU2310 Sr U23 10 SrU1111 Sr U11 11 SrU2211 Sr U22 11 SrU3311 Sr U33 11 SrU1211 Sr U12 11 SrU1311 Sr U13 11 SrU2311 Sr U23 11 SrU1112 Sr U11 12 SrU2212 Sr U22 12 SrU3312 Sr U33 12 SrU1212 Sr U12 12 SrU1312 Sr U13 12 SrU2312 Sr U23 12 SrU1113 Sr U11 13 SrU2213 Sr U22 13 SrU3313 Sr U33 13 SrU1213 Sr U12 13 SrU1313 Sr U13 13 SrU2313 Sr U23 13 SrU1114 Sr U11 14 SrU2214 Sr U22 14 SrU3314 Sr U33 14 SrU1214 Sr U12 14 SrU1314 Sr U13 14 SrU2314 Sr U23 14 BiU111 Bi U11 1 BiU221 Bi U22 1 BiU331 Bi U33 1 BiU121 Bi U12 1 BiU131 Bi U13 1 BiU231 Bi U23 1 BiU112 Bi U11 2 BiU222 Bi U22 2 BiU332 Bi U33 2 BiU122 Bi U12 2 BiU132 Bi U13 2 BiU232 Bi U23 2 BiU113 Bi U11 3 BiU223 Bi U22 3 BiU333 Bi U33 3 BiU123 Bi U12 3 BiU133 Bi U13 3 BiU233 Bi U23 3 BiU114 Bi U11 4 BiU224 Bi U22 4 BiU334 Bi U33 4 BiU124 Bi U12 4 BiU134 Bi U13 4 BiU234 Bi U23 4 BiU115 Bi U11 5 BiU225 Bi U22 5 BiU335 Bi U33 5 BiU125 Bi U12 5 BiU135 Bi U13 5 BiU235 Bi U23 5 BiU116 Bi U11 6 BiU226 Bi U22 6 BiU336 Bi U33 6 BiU126 Bi U12 6 BiU136 Bi U13 6 BiU236 Bi U23 6 BiU117 Bi U11 7 BiU227 Bi U22 7 BiU337 Bi U33 7 BiU127 Bi U12 7 BiU137 Bi U13 7 BiU237 Bi U23 7 BiU118 Bi U11 8 BiU228 Bi U22 8 BiU338 Bi U33 8 BiU128 Bi U12 8 BiU138 Bi U13 8 BiU238 Bi U23 8 BiU119 Bi U11 9 BiU229 Bi U22 9 BiU339 Bi U33 9 BiU129 Bi U12 9 BiU139 Bi U13 9 BiU239 Bi U23 9 BiU1110 Bi U11 10 BiU2210 Bi U22 10 BiU3310 Bi U33 10 BiU1210 Bi U12 10 BiU1310 Bi U13 10 BiU2310 Bi U23 10 BiU1111 Bi U11 11 BiU2211 Bi U22 11 BiU3311 Bi U33 11 BiU1211 Bi U12 11 BiU1311 Bi U13 11 BiU2311 Bi U23 11 BiU1112 Bi U11 12 BiU2212 Bi U22 12 BiU3312 Bi U33 12 BiU1212 Bi U12 12 BiU1312 Bi U13 12 BiU2312 Bi U23 12 BiU1113 Bi U11 13 BiU2213 Bi U22 13 BiU3313 Bi U33 13 BiU1213 Bi U12 13 BiU1313 Bi U13 13 BiU2313 Bi U23 13 BiU1114 Bi U11 14 BiU2214 Bi U22 14 BiU3314 Bi U33 14 BiU1214 Bi U12 14 BiU1314 Bi U13 14 BiU2314 Bi U23 14 FeU111 Fe U11 1 FeU221 Fe U22 1 FeU331 Fe U33 1 FeU121 Fe U12 1 FeU131 Fe U13 1 FeU231 Fe U23 1 FeU112 Fe U11 2 FeU222 Fe U22 2 FeU332 Fe U33 2 FeU122 Fe U12 2 FeU132 Fe U13 2 FeU232 Fe U23 2 FeU113 Fe U11 3 FeU223 Fe U22 3 FeU333 Fe U33 3 FeU123 Fe U12 3 FeU133 Fe U13 3 FeU233 Fe U23 3 FeU114 Fe U11 4 FeU224 Fe U22 4 FeU334 Fe U33 4 FeU124 Fe U12 4 FeU134 Fe U13 4 FeU234 Fe U23 4 FeU115 Fe U11 5 FeU225 Fe U22 5 FeU335 Fe U33 5 FeU125 Fe U12 5 FeU135 Fe U13 5 FeU235 Fe U23 5 FeU116 Fe U11 6 FeU226 Fe U22 6 FeU336 Fe U33 6 FeU126 Fe U12 6 FeU136 Fe U13 6 FeU236 Fe U23 6 FeU117 Fe U11 7 FeU227 Fe U22 7 FeU337 Fe U33 7 FeU127 Fe U12 7 FeU137 Fe U13 7 FeU237 Fe U23 7 FeU118 Fe U11 8 FeU228 Fe U22 8 FeU338 Fe U33 8 FeU128 Fe U12 8 FeU138 Fe U13 8 FeU238 Fe U23 8 FeU119 Fe U11 9 FeU229 Fe U22 9 FeU339 Fe U33 9 FeU129 Fe U12 9 FeU139 Fe U13 9 FeU239 Fe U23 9 FeU1110 Fe U11 10 FeU2210 Fe U22 10 FeU3310 Fe U33 10 FeU1210 Fe U12 10 FeU1310 Fe U13 10 FeU2310 Fe U23 10 FeU1111 Fe U11 11 FeU2211 Fe U22 11 FeU3311 Fe U33 11 FeU1211 Fe U12 11 FeU1311 Fe U13 11 FeU2311 Fe U23 11 FeU1112 Fe U11 12 FeU2212 Fe U22 12 FeU3312 Fe U33 12 FeU1212 Fe U12 12 FeU1312 Fe U13 12 FeU2312 Fe U23 12 FeU1113 Fe U11 13 FeU2213 Fe U22 13 FeU3313 Fe U33 13 FeU1213 Fe U12 13 FeU1313 Fe U13 13 FeU2313 Fe U23 13 FeU1114 Fe U11 14 FeU2214 Fe U22 14 FeU3314 Fe U33 14 FeU1214 Fe U12 14 FeU1314 Fe U13 14 FeU2314 Fe U23 14 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin SrU111 0 0 SrU221 0 0 SrU331 0 0 SrU121 -0.0004(9) 0 SrU131 0 0 SrU231 0.0001(8) 0 SrU112 0.0007(8) 0 SrU222 0.0035(10) 0 SrU332 0.0015(8) 0 SrU122 0 0 SrU132 0.0023(6) 0 SrU232 0 0 SrU113 0 0 SrU223 0 0 SrU333 0 0 SrU123 0.0011(9) 0 SrU133 0 0 SrU233 -0.0001(7) 0 SrU114 -0.0008(7) 0 SrU224 -0.0018(10) 0 SrU334 0.0015(7) 0 SrU124 0 0 SrU134 -0.0014(5) 0 SrU234 0 0 SrU115 0 0 SrU225 0 0 SrU335 0 0 SrU125 0.0014(9) 0 SrU135 0 0 SrU235 -0.0003(6) 0 SrU116 0.0010(6) 0 SrU226 -0.0015(9) 0 SrU336 0.0007(7) 0 SrU126 0 0 SrU136 -0.0041(5) 0 SrU236 0 0 SrU117 0 0 SrU227 0 0 SrU337 0 0 SrU127 0.0000(9) 0 SrU137 0 0 SrU237 0.0004(7) 0 SrU118 0.0040(6) 0 SrU228 0.0031(9) 0 SrU338 0.0011(6) 0 SrU128 0 0 SrU138 -0.0009(5) 0 SrU238 0 0 SrU119 0 0 SrU229 0 0 SrU339 0 0 SrU129 0.0014(10) 0 SrU139 0 0 SrU239 -0.0006(7) 0 SrU1110 0.0005(6) 0 SrU2210 0.0002(9) 0 SrU3310 -0.0008(7) 0 SrU1210 0 0 SrU1310 -0.0004(5) 0 SrU2310 0 0 SrU1111 0 0 SrU2211 0 0 SrU3311 0 0 SrU1211 0.0012(7) 0 SrU1311 0 0 SrU2311 -0.0003(6) 0 SrU1112 0.0002(6) 0 SrU2212 -0.0030(9) 0 SrU3312 -0.0001(6) 0 SrU1212 0 0 SrU1312 -0.0020(4) 0 SrU2312 0 0 SrU1113 0 0 SrU2213 0 0 SrU3313 0 0 SrU1213 -0.0006(9) 0 SrU1313 0 0 SrU2313 0.0000(8) 0 SrU1114 0.0058(5) 0 SrU2214 0.0034(9) 0 SrU3314 0.0010(6) 0 SrU1214 0 0 SrU1314 -0.0022(4) 0 SrU2314 0 0 BiU111 0 0 BiU221 0 0 BiU331 0 0 BiU121 -0.0004(9) 0 BiU131 0 0 BiU231 0.0001(8) 0 BiU112 0.0007(8) 0 BiU222 0.0035(10) 0 BiU332 0.0015(8) 0 BiU122 0 0 BiU132 0.0023(6) 0 BiU232 0 0 BiU113 0 0 BiU223 0 0 BiU333 0 0 BiU123 0.0011(9) 0 BiU133 0 0 BiU233 -0.0001(7) 0 BiU114 -0.0008(7) 0 BiU224 -0.0018(10) 0 BiU334 0.0015(7) 0 BiU124 0 0 BiU134 -0.0014(5) 0 BiU234 0 0 BiU115 0 0 BiU225 0 0 BiU335 0 0 BiU125 0.0014(9) 0 BiU135 0 0 BiU235 -0.0003(6) 0 BiU116 0.0010(6) 0 BiU226 -0.0015(9) 0 BiU336 0.0007(7) 0 BiU126 0 0 BiU136 -0.0041(5) 0 BiU236 0 0 BiU117 0 0 BiU227 0 0 BiU337 0 0 BiU127 0.0000(9) 0 BiU137 0 0 BiU237 0.0004(7) 0 BiU118 0.0040(6) 0 BiU228 0.0031(9) 0 BiU338 0.0011(6) 0 BiU128 0 0 BiU138 -0.0009(5) 0 BiU238 0 0 BiU119 0 0 BiU229 0 0 BiU339 0 0 BiU129 0.0014(10) 0 BiU139 0 0 BiU239 -0.0006(7) 0 BiU1110 0.0005(6) 0 BiU2210 0.0002(9) 0 BiU3310 -0.0008(7) 0 BiU1210 0 0 BiU1310 -0.0004(5) 0 BiU2310 0 0 BiU1111 0 0 BiU2211 0 0 BiU3311 0 0 BiU1211 0.0012(7) 0 BiU1311 0 0 BiU2311 -0.0003(6) 0 BiU1112 0.0002(6) 0 BiU2212 -0.0030(9) 0 BiU3312 -0.0001(6) 0 BiU1212 0 0 BiU1312 -0.0020(4) 0 BiU2312 0 0 BiU1113 0 0 BiU2213 0 0 BiU3313 0 0 BiU1213 -0.0006(9) 0 BiU1313 0 0 BiU2313 0.0000(8) 0 BiU1114 0.0058(5) 0 BiU2214 0.0034(9) 0 BiU3314 0.0010(6) 0 BiU1214 0 0 BiU1314 -0.0022(4) 0 BiU2314 0 0 FeU111 0 0 FeU221 0 0 FeU331 0 0 FeU121 -0.0004(9) 0 FeU131 0 0 FeU231 0.0001(8) 0 FeU112 0.0007(8) 0 FeU222 0.0035(10) 0 FeU332 0.0015(8) 0 FeU122 0 0 FeU132 0.0023(6) 0 FeU232 0 0 FeU113 0 0 FeU223 0 0 FeU333 0 0 FeU123 0.0011(9) 0 FeU133 0 0 FeU233 -0.0001(7) 0 FeU114 -0.0008(7) 0 FeU224 -0.0018(10) 0 FeU334 0.0015(7) 0 FeU124 0 0 FeU134 -0.0014(5) 0 FeU234 0 0 FeU115 0 0 FeU225 0 0 FeU335 0 0 FeU125 0.0014(9) 0 FeU135 0 0 FeU235 -0.0003(6) 0 FeU116 0.0010(6) 0 FeU226 -0.0015(9) 0 FeU336 0.0007(7) 0 FeU126 0 0 FeU136 -0.0041(5) 0 FeU236 0 0 FeU117 0 0 FeU227 0 0 FeU337 0 0 FeU127 0.0000(9) 0 FeU137 0 0 FeU237 0.0004(7) 0 FeU118 0.0040(6) 0 FeU228 0.0031(9) 0 FeU338 0.0011(6) 0 FeU128 0 0 FeU138 -0.0009(5) 0 FeU238 0 0 FeU119 0 0 FeU229 0 0 FeU339 0 0 FeU129 0.0014(10) 0 FeU139 0 0 FeU239 -0.0006(7) 0 FeU1110 0.0005(6) 0 FeU2210 0.0002(9) 0 FeU3310 -0.0008(7) 0 FeU1210 0 0 FeU1310 -0.0004(5) 0 FeU2310 0 0 FeU1111 0 0 FeU2211 0 0 FeU3311 0 0 FeU1211 0.0012(7) 0 FeU1311 0 0 FeU2311 -0.0003(6) 0 FeU1112 0.0002(6) 0 FeU2212 -0.0030(9) 0 FeU3312 -0.0001(6) 0 FeU1212 0 0 FeU1312 -0.0020(4) 0 FeU2312 0 0 FeU1113 0 0 FeU2213 0 0 FeU3313 0 0 FeU1213 -0.0006(9) 0 FeU1313 0 0 FeU2313 0.0000(8) 0 FeU1114 0.0058(5) 0 FeU2214 0.0034(9) 0 FeU3314 0.0010(6) 0 FeU1214 0 0 FeU1314 -0.0022(4) 0 FeU2314 0 0 data_II _chemical_formula_sum 'Bi14 Fe12 O61 Sr21' _chemical_formula_weight 6411.8 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name X2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1+1/2,x2+1/2,x3+1/2,x4+1/2 6 -x1+1/2,x2+1/2,-x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 8 x1+1/2,-x2+1/2,x3+1/2,x4 _cell_length_a 3.5905 _cell_length_b 5.4903 _cell_length_c 3.4954 _cell_angle_alpha 90 _cell_angle_beta 81.8989 _cell_angle_gamma 90 _cell_volume 68.21695 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.276596 0.000000 -0.297872 _jana_cell_commen_supercell_matrix_1_1 4 _jana_cell_commen_supercell_matrix_1_3 5 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_3_1 -3 _jana_cell_commen_supercell_matrix_3_3 8 _jana_cell_commen_t_section_1 -0.25 _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1248.213 _exptl_crystal_F_000 59 _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 11954 _reflns_number_gt 6846 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0860 _refine_ls_wR_factor_gt 0.0998 _refine_ls_R_factor_all 0.1447 _refine_ls_wR_factor_ref 0.1042 _refine_ls_goodness_of_fit_ref 2.60 _refine_ls_goodness_of_fit_gt 3.30 _refine_ls_number_reflns 11954 _refine_ls_number_parameters 158 _refine_ls_number_constraints 981 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 35.75 _refine_diff_density_min -12.86 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.1077 10.2566 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr 0 0 0 Uani 0.01011(9) 4 0.2234 d ? ? ? Bi Bi 0 0 0 Uani 0.01011(9) 8 0.0745 d ? ? ? Fe Fe 0 0 0 Uani 0.01011(9) 4 0.1277 d ? ? ? O1 O 0 0.4494(8) 0 Uiso 0.0215(8) 4 0.3723 d ? ? ? O2 O 0.2395(15) 0.2462(7) 0.2645(15) Uiso 0.0127(7) 8 0.1383 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 Sr Sr 0.01350(15) 0.00468(14) 0.01352(16) 0 -0.00666(11) 0 Bi Bi 0.01350(15) 0.00468(14) 0.01352(16) 0 -0.00666(11) 0 Fe Fe 0.01350(15) 0.00468(14) 0.01352(16) 0 -0.00666(11) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr 0.75 0.2234 Bi 0.8989 0.0745 Fe 0 0.1277 O1 0.25 0.3723 O2 -0.0072(6) 0.1383 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Srx1 Sr x 1 Sry1 Sr y 1 Srz1 Sr z 1 Srx2 Sr x 2 Sry2 Sr y 2 Srz2 Sr z 2 Srx3 Sr x 3 Sry3 Sr y 3 Srz3 Sr z 3 Srx4 Sr x 4 Sry4 Sr y 4 Srz4 Sr z 4 Srx5 Sr x 5 Sry5 Sr y 5 Srz5 Sr z 5 Srx6 Sr x 6 Sry6 Sr y 6 Srz6 Sr z 6 Srx7 Sr x 7 Sry7 Sr y 7 Srz7 Sr z 7 Srx8 Sr x 8 Sry8 Sr y 8 Srz8 Sr z 8 Srx9 Sr x 9 Sry9 Sr y 9 Srz9 Sr z 9 Srx10 Sr x 10 Sry10 Sr y 10 Srz10 Sr z 10 Srx11 Sr x 11 Sry11 Sr y 11 Srz11 Sr z 11 Srx12 Sr x 12 Sry12 Sr y 12 Srz12 Sr z 12 Srx13 Sr x 13 Sry13 Sr y 13 Srz13 Sr z 13 Srx14 Sr x 14 Sry14 Sr y 14 Srz14 Sr z 14 Srx15 Sr x 15 Sry15 Sr y 15 Srz15 Sr z 15 Srx16 Sr x 16 Sry16 Sr y 16 Srz16 Sr z 16 Srx17 Sr x 17 Sry17 Sr y 17 Srz17 Sr z 17 Srx18 Sr x 18 Sry18 Sr y 18 Srz18 Sr z 18 Srx19 Sr x 19 Sry19 Sr y 19 Srz19 Sr z 19 Srx20 Sr x 20 Sry20 Sr y 20 Srz20 Sr z 20 Srx21 Sr x 21 Sry21 Sr y 21 Srz21 Sr z 21 Srx22 Sr x 22 Sry22 Sr y 22 Srz22 Sr z 22 Srx23 Sr x 23 Sry23 Sr y 23 Srz23 Sr z 23 Srx24 Sr x 24 Sry24 Sr y 24 Srz24 Sr z 24 Srx25 Sr x 25 Sry25 Sr y 25 Srz25 Sr z 25 Srx26 Sr x 26 Sry26 Sr y 26 Srz26 Sr z 26 Srx27 Sr x 27 Sry27 Sr y 27 Srz27 Sr z 27 Srx28 Sr x 28 Sry28 Sr y 28 Srz28 Sr z 28 Srx29 Sr x 29 Sry29 Sr y 29 Srz29 Sr z 29 Srx30 Sr x 30 Sry30 Sr y 30 Srz30 Sr z 30 Srx31 Sr x 31 Sry31 Sr y 31 Srz31 Sr z 31 Srx32 Sr x 32 Sry32 Sr y 32 Srz32 Sr z 32 Srx33 Sr x 33 Sry33 Sr y 33 Srz33 Sr z 33 Srx34 Sr x 34 Sry34 Sr y 34 Srz34 Sr z 34 Srx35 Sr x 35 Sry35 Sr y 35 Srz35 Sr z 35 Srx36 Sr x 36 Sry36 Sr y 36 Srz36 Sr z 36 Srx37 Sr x 37 Sry37 Sr y 37 Srz37 Sr z 37 Srx38 Sr x 38 Sry38 Sr y 38 Srz38 Sr z 38 Srx39 Sr x 39 Sry39 Sr y 39 Srz39 Sr z 39 Srx40 Sr x 40 Sry40 Sr y 40 Srz40 Sr z 40 Bix1 Bi x 1 Biy1 Bi y 1 Biz1 Bi z 1 Bix2 Bi x 2 Biy2 Bi y 2 Biz2 Bi z 2 Bix3 Bi x 3 Biy3 Bi y 3 Biz3 Bi z 3 Bix4 Bi x 4 Biy4 Bi y 4 Biz4 Bi z 4 Bix5 Bi x 5 Biy5 Bi y 5 Biz5 Bi z 5 Bix6 Bi x 6 Biy6 Bi y 6 Biz6 Bi z 6 Bix7 Bi x 7 Biy7 Bi y 7 Biz7 Bi z 7 Bix8 Bi x 8 Biy8 Bi y 8 Biz8 Bi z 8 Bix9 Bi x 9 Biy9 Bi y 9 Biz9 Bi z 9 Bix10 Bi x 10 Biy10 Bi y 10 Biz10 Bi z 10 Bix11 Bi x 11 Biy11 Bi y 11 Biz11 Bi z 11 Bix12 Bi x 12 Biy12 Bi y 12 Biz12 Bi z 12 Bix13 Bi x 13 Biy13 Bi y 13 Biz13 Bi z 13 Bix14 Bi x 14 Biy14 Bi y 14 Biz14 Bi z 14 Bix15 Bi x 15 Biy15 Bi y 15 Biz15 Bi z 15 Bix16 Bi x 16 Biy16 Bi y 16 Biz16 Bi z 16 Bix17 Bi x 17 Biy17 Bi y 17 Biz17 Bi z 17 Bix18 Bi x 18 Biy18 Bi y 18 Biz18 Bi z 18 Bix19 Bi x 19 Biy19 Bi y 19 Biz19 Bi z 19 Bix20 Bi x 20 Biy20 Bi y 20 Biz20 Bi z 20 Bix21 Bi x 21 Biy21 Bi y 21 Biz21 Bi z 21 Bix22 Bi x 22 Biy22 Bi y 22 Biz22 Bi z 22 Bix23 Bi x 23 Biy23 Bi y 23 Biz23 Bi z 23 Bix24 Bi x 24 Biy24 Bi y 24 Biz24 Bi z 24 Bix25 Bi x 25 Biy25 Bi y 25 Biz25 Bi z 25 Bix26 Bi x 26 Biy26 Bi y 26 Biz26 Bi z 26 Bix27 Bi x 27 Biy27 Bi y 27 Biz27 Bi z 27 Bix28 Bi x 28 Biy28 Bi y 28 Biz28 Bi z 28 Bix29 Bi x 29 Biy29 Bi y 29 Biz29 Bi z 29 Bix30 Bi x 30 Biy30 Bi y 30 Biz30 Bi z 30 Bix31 Bi x 31 Biy31 Bi y 31 Biz31 Bi z 31 Bix32 Bi x 32 Biy32 Bi y 32 Biz32 Bi z 32 Bix33 Bi x 33 Biy33 Bi y 33 Biz33 Bi z 33 Bix34 Bi x 34 Biy34 Bi y 34 Biz34 Bi z 34 Bix35 Bi x 35 Biy35 Bi y 35 Biz35 Bi z 35 Bix36 Bi x 36 Biy36 Bi y 36 Biz36 Bi z 36 Bix37 Bi x 37 Biy37 Bi y 37 Biz37 Bi z 37 Bix38 Bi x 38 Biy38 Bi y 38 Biz38 Bi z 38 Bix39 Bi x 39 Biy39 Bi y 39 Biz39 Bi z 39 Bix40 Bi x 40 Biy40 Bi y 40 Biz40 Bi z 40 Fex1 Fe x 1 Fey1 Fe y 1 Fez1 Fe z 1 Fex2 Fe x 2 Fey2 Fe y 2 Fez2 Fe z 2 Fex3 Fe x 3 Fey3 Fe y 3 Fez3 Fe z 3 Fex4 Fe x 4 Fey4 Fe y 4 Fez4 Fe z 4 Fex5 Fe x 5 Fey5 Fe y 5 Fez5 Fe z 5 Fex6 Fe x 6 Fey6 Fe y 6 Fez6 Fe z 6 Fex7 Fe x 7 Fey7 Fe y 7 Fez7 Fe z 7 Fex8 Fe x 8 Fey8 Fe y 8 Fez8 Fe z 8 Fex9 Fe x 9 Fey9 Fe y 9 Fez9 Fe z 9 Fex10 Fe x 10 Fey10 Fe y 10 Fez10 Fe z 10 Fex11 Fe x 11 Fey11 Fe y 11 Fez11 Fe z 11 Fex12 Fe x 12 Fey12 Fe y 12 Fez12 Fe z 12 Fex13 Fe x 13 Fey13 Fe y 13 Fez13 Fe z 13 Fex14 Fe x 14 Fey14 Fe y 14 Fez14 Fe z 14 Fex15 Fe x 15 Fey15 Fe y 15 Fez15 Fe z 15 Fex16 Fe x 16 Fey16 Fe y 16 Fez16 Fe z 16 Fex17 Fe x 17 Fey17 Fe y 17 Fez17 Fe z 17 Fex18 Fe x 18 Fey18 Fe y 18 Fez18 Fe z 18 Fex19 Fe x 19 Fey19 Fe y 19 Fez19 Fe z 19 Fex20 Fe x 20 Fey20 Fe y 20 Fez20 Fe z 20 Fex21 Fe x 21 Fey21 Fe y 21 Fez21 Fe z 21 Fex22 Fe x 22 Fey22 Fe y 22 Fez22 Fe z 22 Fex23 Fe x 23 Fey23 Fe y 23 Fez23 Fe z 23 Fex24 Fe x 24 Fey24 Fe y 24 Fez24 Fe z 24 Fex25 Fe x 25 Fey25 Fe y 25 Fez25 Fe z 25 Fex26 Fe x 26 Fey26 Fe y 26 Fez26 Fe z 26 Fex27 Fe x 27 Fey27 Fe y 27 Fez27 Fe z 27 Fex28 Fe x 28 Fey28 Fe y 28 Fez28 Fe z 28 Fex29 Fe x 29 Fey29 Fe y 29 Fez29 Fe z 29 Fex30 Fe x 30 Fey30 Fe y 30 Fez30 Fe z 30 Fex31 Fe x 31 Fey31 Fe y 31 Fez31 Fe z 31 Fex32 Fe x 32 Fey32 Fe y 32 Fez32 Fe z 32 Fex33 Fe x 33 Fey33 Fe y 33 Fez33 Fe z 33 Fex34 Fe x 34 Fey34 Fe y 34 Fez34 Fe z 34 Fex35 Fe x 35 Fey35 Fe y 35 Fez35 Fe z 35 Fex36 Fe x 36 Fey36 Fe y 36 Fez36 Fe z 36 Fex37 Fe x 37 Fey37 Fe y 37 Fez37 Fe z 37 Fex38 Fe x 38 Fey38 Fe y 38 Fez38 Fe z 38 Fex39 Fe x 39 Fey39 Fe y 39 Fez39 Fe z 39 Fex40 Fe x 40 Fey40 Fe y 40 Fez40 Fe z 40 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Srx1 0 0 Sry1 0 0.00834(9) Srz1 0 0 Srx2 0 -0.00588(13) Sry2 0 0 Srz2 0 -0.03459(14) Srx3 0 0 Sry3 0 0.00963(10) Srz3 0 0 Srx4 0 -0.19288(15) Sry4 0 0 Srz4 0 0.09113(17) Srx5 0 0 Sry5 0 -0.00543(11) Srz5 0 0 Srx6 0 0.04458(16) Sry6 0 0 Srz6 0 -0.02751(18) Srx7 0 0 Sry7 0 -0.00775(9) Srz7 0 0 Srx8 0 0.03134(16) Sry8 0 0 Srz8 0 -0.00550(17) Srx9 0 0 Sry9 0 -0.00227(11) Srz9 0 0 Srx10 0 -0.04928(15) Sry10 0 0 Srz10 0 0.07792(16) Srx11 0 0 Sry11 0 0.00531(12) Srz11 0 0 Srx12 0 -0.00695(16) Sry12 0 0 Srz12 0 0.01154(18) Srx13 0 0 Sry13 0 0.00126(15) Srz13 0 0 Srx14 0 -0.00975(15) Sry14 0 0 Srz14 0 -0.00256(17) Srx15 0 0 Sry15 0 -0.00256(14) Srz15 0 0 Srx16 0 0.00015(16) Sry16 0 0 Srz16 0 -0.00640(17) Srx17 0 0 Sry17 0 0.00008(16) Srz17 0 0 Srx18 0 -0.02626(16) Sry18 0 0 Srz18 0 0.01131(17) Srx19 0 0 Sry19 0 0.00030(17) Srz19 0 0 Srx20 0 0.00974(16) Sry20 0 0 Srz20 0 -0.00413(18) Srx21 0 0 Sry21 0 -0.00160(18) Srz21 0 0 Srx22 0 0.00605(17) Sry22 0 0 Srz22 0 -0.00272(19) Srx23 0 0 Sry23 0 0.0001(2) Srz23 0 0 Srx24 0 -0.00970(17) Sry24 0 0 Srz24 0 0.01462(19) Srx25 0 0 Sry25 0 0.00063(18) Srz25 0 0 Srx26 0 -0.00439(17) Sry26 0 0 Srz26 0 0.00544(19) Srx27 0 0 Sry27 0 0.0003(2) Srz27 0 0 Srx28 0 0.00146(18) Sry28 0 0 Srz28 0 -0.0026(2) Srx29 0 0 Sry29 0 0.0020(2) Srz29 0 0 Srx30 0 -0.00018(18) Sry30 0 0 Srz30 0 0.0010(2) Srx31 0 0 Sry31 0 0.0007(2) Srz31 0 0 Srx32 0 -0.00735(19) Sry32 0 0 Srz32 0 0.0055(2) Srx33 0 0 Sry33 0 0.0021(2) Srz33 0 0 Srx34 0 0.00470(18) Sry34 0 0 Srz34 0 -0.0015(2) Srx35 0 0 Sry35 0 0.0010(2) Srz35 0 0 Srx36 0 0.00372(18) Sry36 0 0 Srz36 0 -0.0021(2) Srx37 0 0 Sry37 0 0.0021(2) Srz37 0 0 Srx38 0 -0.00475(17) Sry38 0 0 Srz38 0 0.0041(2) Srx39 0 0 Sry39 0 -0.0027(2) Srz39 0 0 Srx40 0 -0.00481(19) Sry40 0 0 Srz40 0 0.0009(2) Bix1 0 0 Biy1 0 0.00834(9) Biz1 0 0 Bix2 0 -0.00588(13) Biy2 0 0 Biz2 0 -0.03459(14) Bix3 0 0 Biy3 0 0.00963(10) Biz3 0 0 Bix4 0 -0.19288(15) Biy4 0 0 Biz4 0 0.09113(17) Bix5 0 0 Biy5 0 -0.00543(11) Biz5 0 0 Bix6 0 0.04458(16) Biy6 0 0 Biz6 0 -0.02751(18) Bix7 0 0 Biy7 0 -0.00775(9) Biz7 0 0 Bix8 0 0.03134(16) Biy8 0 0 Biz8 0 -0.00550(17) Bix9 0 0 Biy9 0 -0.00227(11) Biz9 0 0 Bix10 0 -0.04928(15) Biy10 0 0 Biz10 0 0.07792(16) Bix11 0 0 Biy11 0 0.00531(12) Biz11 0 0 Bix12 0 -0.00695(16) Biy12 0 0 Biz12 0 0.01154(18) Bix13 0 0 Biy13 0 0.00126(15) Biz13 0 0 Bix14 0 -0.00975(15) Biy14 0 0 Biz14 0 -0.00256(17) Bix15 0 0 Biy15 0 -0.00256(14) Biz15 0 0 Bix16 0 0.00015(16) Biy16 0 0 Biz16 0 -0.00640(17) Bix17 0 0 Biy17 0 0.00008(16) Biz17 0 0 Bix18 0 -0.02626(16) Biy18 0 0 Biz18 0 0.01131(17) Bix19 0 0 Biy19 0 0.00030(17) Biz19 0 0 Bix20 0 0.00974(16) Biy20 0 0 Biz20 0 -0.00413(18) Bix21 0 0 Biy21 0 -0.00160(18) Biz21 0 0 Bix22 0 0.00605(17) Biy22 0 0 Biz22 0 -0.00272(19) Bix23 0 0 Biy23 0 0.0001(2) Biz23 0 0 Bix24 0 -0.00970(17) Biy24 0 0 Biz24 0 0.01462(19) Bix25 0 0 Biy25 0 0.00063(18) Biz25 0 0 Bix26 0 -0.00439(17) Biy26 0 0 Biz26 0 0.00544(19) Bix27 0 0 Biy27 0 0.0003(2) Biz27 0 0 Bix28 0 0.00146(18) Biy28 0 0 Biz28 0 -0.0026(2) Bix29 0 0 Biy29 0 0.0020(2) Biz29 0 0 Bix30 0 -0.00018(18) Biy30 0 0 Biz30 0 0.0010(2) Bix31 0 0 Biy31 0 0.0007(2) Biz31 0 0 Bix32 0 -0.00735(19) Biy32 0 0 Biz32 0 0.0055(2) Bix33 0 0 Biy33 0 0.0021(2) Biz33 0 0 Bix34 0 0.00470(18) Biy34 0 0 Biz34 0 -0.0015(2) Bix35 0 0 Biy35 0 0.0010(2) Biz35 0 0 Bix36 0 0.00372(18) Biy36 0 0 Biz36 0 -0.0021(2) Bix37 0 0 Biy37 0 0.0021(2) Biz37 0 0 Bix38 0 -0.00475(17) Biy38 0 0 Biz38 0 0.0041(2) Bix39 0 0 Biy39 0 -0.0027(2) Biz39 0 0 Bix40 0 -0.00481(19) Biy40 0 0 Biz40 0 0.0009(2) Fex1 0 0 Fey1 0 0.00834(9) Fez1 0 0 Fex2 0 -0.00588(13) Fey2 0 0 Fez2 0 -0.03459(14) Fex3 0 0 Fey3 0 0.00963(10) Fez3 0 0 Fex4 0 -0.19288(15) Fey4 0 0 Fez4 0 0.09113(17) Fex5 0 0 Fey5 0 -0.00543(11) Fez5 0 0 Fex6 0 0.04458(16) Fey6 0 0 Fez6 0 -0.02751(18) Fex7 0 0 Fey7 0 -0.00775(9) Fez7 0 0 Fex8 0 0.03134(16) Fey8 0 0 Fez8 0 -0.00550(17) Fex9 0 0 Fey9 0 -0.00227(11) Fez9 0 0 Fex10 0 -0.04928(15) Fey10 0 0 Fez10 0 0.07792(16) Fex11 0 0 Fey11 0 0.00531(12) Fez11 0 0 Fex12 0 -0.00695(16) Fey12 0 0 Fez12 0 0.01154(18) Fex13 0 0 Fey13 0 0.00126(15) Fez13 0 0 Fex14 0 -0.00975(15) Fey14 0 0 Fez14 0 -0.00256(17) Fex15 0 0 Fey15 0 -0.00256(14) Fez15 0 0 Fex16 0 0.00015(16) Fey16 0 0 Fez16 0 -0.00640(17) Fex17 0 0 Fey17 0 0.00008(16) Fez17 0 0 Fex18 0 -0.02626(16) Fey18 0 0 Fez18 0 0.01131(17) Fex19 0 0 Fey19 0 0.00030(17) Fez19 0 0 Fex20 0 0.00974(16) Fey20 0 0 Fez20 0 -0.00413(18) Fex21 0 0 Fey21 0 -0.00160(18) Fez21 0 0 Fex22 0 0.00605(17) Fey22 0 0 Fez22 0 -0.00272(19) Fex23 0 0 Fey23 0 0.0001(2) Fez23 0 0 Fex24 0 -0.00970(17) Fey24 0 0 Fez24 0 0.01462(19) Fex25 0 0 Fey25 0 0.00063(18) Fez25 0 0 Fex26 0 -0.00439(17) Fey26 0 0 Fez26 0 0.00544(19) Fex27 0 0 Fey27 0 0.0003(2) Fez27 0 0 Fex28 0 0.00146(18) Fey28 0 0 Fez28 0 -0.0026(2) Fex29 0 0 Fey29 0 0.0020(2) Fez29 0 0 Fex30 0 -0.00018(18) Fey30 0 0 Fez30 0 0.0010(2) Fex31 0 0 Fey31 0 0.0007(2) Fez31 0 0 Fex32 0 -0.00735(19) Fey32 0 0 Fez32 0 0.0055(2) Fex33 0 0 Fey33 0 0.0021(2) Fez33 0 0 Fex34 0 0.00470(18) Fey34 0 0 Fez34 0 -0.0015(2) Fex35 0 0 Fey35 0 0.0010(2) Fez35 0 0 Fex36 0 0.00372(18) Fey36 0 0 Fez36 0 -0.0021(2) Fex37 0 0 Fey37 0 0.0021(2) Fez37 0 0 Fex38 0 -0.00475(17) Fey38 0 0 Fez38 0 0.0041(2) Fex39 0 0 Fey39 0 -0.0027(2) Fez39 0 0 Fex40 0 -0.00481(19) Fey40 0 0 Fez40 0 0.0009(2) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff O1 x 1 0.179(2) O1 y 1 0 O1 z 1 -0.006(3) O1 x 2 0 O1 y 2 -0.0741(19) O1 z 2 0 O1 x 3 0.257(4) O1 y 3 0 O1 z 3 0.124(4) O1 x 4 0 O1 y 4 0.021(3) O1 z 4 0 O1 x 5 -0.146(5) O1 y 5 0 O1 z 5 0.121(5) O1 x 6 0 O1 y 6 0.030(4) O1 z 6 0 O1 x 7 -0.039(6) O1 y 7 0 O1 z 7 -0.024(7) O1 x 8 0 O1 y 8 -0.019(5) O1 z 8 0 O1 x 9 0.054(7) O1 y 9 0 O1 z 9 -0.141(7) O1 x 10 0 O1 y 10 0.029(5) O1 z 10 0 O2 x 1 -0.084(2) O2 y 1 -0.0032(14) O2 z 1 0.003(2) O2 x 2 0.002(4) O2 y 2 -0.0100(19) O2 z 2 0.006(4) O2 x 3 0.080(3) O2 y 3 -0.007(2) O2 z 3 -0.080(4) O2 x 4 0.003(6) O2 y 4 -0.010(3) O2 z 4 -0.006(6) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id SrU111 Sr U11 1 SrU221 Sr U22 1 SrU331 Sr U33 1 SrU121 Sr U12 1 SrU131 Sr U13 1 SrU231 Sr U23 1 SrU112 Sr U11 2 SrU222 Sr U22 2 SrU332 Sr U33 2 SrU122 Sr U12 2 SrU132 Sr U13 2 SrU232 Sr U23 2 SrU113 Sr U11 3 SrU223 Sr U22 3 SrU333 Sr U33 3 SrU123 Sr U12 3 SrU133 Sr U13 3 SrU233 Sr U23 3 SrU114 Sr U11 4 SrU224 Sr U22 4 SrU334 Sr U33 4 SrU124 Sr U12 4 SrU134 Sr U13 4 SrU234 Sr U23 4 SrU115 Sr U11 5 SrU225 Sr U22 5 SrU335 Sr U33 5 SrU125 Sr U12 5 SrU135 Sr U13 5 SrU235 Sr U23 5 SrU116 Sr U11 6 SrU226 Sr U22 6 SrU336 Sr U33 6 SrU126 Sr U12 6 SrU136 Sr U13 6 SrU236 Sr U23 6 SrU117 Sr U11 7 SrU227 Sr U22 7 SrU337 Sr U33 7 SrU127 Sr U12 7 SrU137 Sr U13 7 SrU237 Sr U23 7 SrU118 Sr U11 8 SrU228 Sr U22 8 SrU338 Sr U33 8 SrU128 Sr U12 8 SrU138 Sr U13 8 SrU238 Sr U23 8 SrU119 Sr U11 9 SrU229 Sr U22 9 SrU339 Sr U33 9 SrU129 Sr U12 9 SrU139 Sr U13 9 SrU239 Sr U23 9 SrU1110 Sr U11 10 SrU2210 Sr U22 10 SrU3310 Sr U33 10 SrU1210 Sr U12 10 SrU1310 Sr U13 10 SrU2310 Sr U23 10 SrU1111 Sr U11 11 SrU2211 Sr U22 11 SrU3311 Sr U33 11 SrU1211 Sr U12 11 SrU1311 Sr U13 11 SrU2311 Sr U23 11 SrU1112 Sr U11 12 SrU2212 Sr U22 12 SrU3312 Sr U33 12 SrU1212 Sr U12 12 SrU1312 Sr U13 12 SrU2312 Sr U23 12 SrU1113 Sr U11 13 SrU2213 Sr U22 13 SrU3313 Sr U33 13 SrU1213 Sr U12 13 SrU1313 Sr U13 13 SrU2313 Sr U23 13 SrU1114 Sr U11 14 SrU2214 Sr U22 14 SrU3314 Sr U33 14 SrU1214 Sr U12 14 SrU1314 Sr U13 14 SrU2314 Sr U23 14 SrU1115 Sr U11 15 SrU2215 Sr U22 15 SrU3315 Sr U33 15 SrU1215 Sr U12 15 SrU1315 Sr U13 15 SrU2315 Sr U23 15 SrU1116 Sr U11 16 SrU2216 Sr U22 16 SrU3316 Sr U33 16 SrU1216 Sr U12 16 SrU1316 Sr U13 16 SrU2316 Sr U23 16 SrU1117 Sr U11 17 SrU2217 Sr U22 17 SrU3317 Sr U33 17 SrU1217 Sr U12 17 SrU1317 Sr U13 17 SrU2317 Sr U23 17 SrU1118 Sr U11 18 SrU2218 Sr U22 18 SrU3318 Sr U33 18 SrU1218 Sr U12 18 SrU1318 Sr U13 18 SrU2318 Sr U23 18 SrU1119 Sr U11 19 SrU2219 Sr U22 19 SrU3319 Sr U33 19 SrU1219 Sr U12 19 SrU1319 Sr U13 19 SrU2319 Sr U23 19 SrU1120 Sr U11 20 SrU2220 Sr U22 20 SrU3320 Sr U33 20 SrU1220 Sr U12 20 SrU1320 Sr U13 20 SrU2320 Sr U23 20 BiU111 Bi U11 1 BiU221 Bi U22 1 BiU331 Bi U33 1 BiU121 Bi U12 1 BiU131 Bi U13 1 BiU231 Bi U23 1 BiU112 Bi U11 2 BiU222 Bi U22 2 BiU332 Bi U33 2 BiU122 Bi U12 2 BiU132 Bi U13 2 BiU232 Bi U23 2 BiU113 Bi U11 3 BiU223 Bi U22 3 BiU333 Bi U33 3 BiU123 Bi U12 3 BiU133 Bi U13 3 BiU233 Bi U23 3 BiU114 Bi U11 4 BiU224 Bi U22 4 BiU334 Bi U33 4 BiU124 Bi U12 4 BiU134 Bi U13 4 BiU234 Bi U23 4 BiU115 Bi U11 5 BiU225 Bi U22 5 BiU335 Bi U33 5 BiU125 Bi U12 5 BiU135 Bi U13 5 BiU235 Bi U23 5 BiU116 Bi U11 6 BiU226 Bi U22 6 BiU336 Bi U33 6 BiU126 Bi U12 6 BiU136 Bi U13 6 BiU236 Bi U23 6 BiU117 Bi U11 7 BiU227 Bi U22 7 BiU337 Bi U33 7 BiU127 Bi U12 7 BiU137 Bi U13 7 BiU237 Bi U23 7 BiU118 Bi U11 8 BiU228 Bi U22 8 BiU338 Bi U33 8 BiU128 Bi U12 8 BiU138 Bi U13 8 BiU238 Bi U23 8 BiU119 Bi U11 9 BiU229 Bi U22 9 BiU339 Bi U33 9 BiU129 Bi U12 9 BiU139 Bi U13 9 BiU239 Bi U23 9 BiU1110 Bi U11 10 BiU2210 Bi U22 10 BiU3310 Bi U33 10 BiU1210 Bi U12 10 BiU1310 Bi U13 10 BiU2310 Bi U23 10 BiU1111 Bi U11 11 BiU2211 Bi U22 11 BiU3311 Bi U33 11 BiU1211 Bi U12 11 BiU1311 Bi U13 11 BiU2311 Bi U23 11 BiU1112 Bi U11 12 BiU2212 Bi U22 12 BiU3312 Bi U33 12 BiU1212 Bi U12 12 BiU1312 Bi U13 12 BiU2312 Bi U23 12 BiU1113 Bi U11 13 BiU2213 Bi U22 13 BiU3313 Bi U33 13 BiU1213 Bi U12 13 BiU1313 Bi U13 13 BiU2313 Bi U23 13 BiU1114 Bi U11 14 BiU2214 Bi U22 14 BiU3314 Bi U33 14 BiU1214 Bi U12 14 BiU1314 Bi U13 14 BiU2314 Bi U23 14 BiU1115 Bi U11 15 BiU2215 Bi U22 15 BiU3315 Bi U33 15 BiU1215 Bi U12 15 BiU1315 Bi U13 15 BiU2315 Bi U23 15 BiU1116 Bi U11 16 BiU2216 Bi U22 16 BiU3316 Bi U33 16 BiU1216 Bi U12 16 BiU1316 Bi U13 16 BiU2316 Bi U23 16 BiU1117 Bi U11 17 BiU2217 Bi U22 17 BiU3317 Bi U33 17 BiU1217 Bi U12 17 BiU1317 Bi U13 17 BiU2317 Bi U23 17 BiU1118 Bi U11 18 BiU2218 Bi U22 18 BiU3318 Bi U33 18 BiU1218 Bi U12 18 BiU1318 Bi U13 18 BiU2318 Bi U23 18 BiU1119 Bi U11 19 BiU2219 Bi U22 19 BiU3319 Bi U33 19 BiU1219 Bi U12 19 BiU1319 Bi U13 19 BiU2319 Bi U23 19 BiU1120 Bi U11 20 BiU2220 Bi U22 20 BiU3320 Bi U33 20 BiU1220 Bi U12 20 BiU1320 Bi U13 20 BiU2320 Bi U23 20 FeU111 Fe U11 1 FeU221 Fe U22 1 FeU331 Fe U33 1 FeU121 Fe U12 1 FeU131 Fe U13 1 FeU231 Fe U23 1 FeU112 Fe U11 2 FeU222 Fe U22 2 FeU332 Fe U33 2 FeU122 Fe U12 2 FeU132 Fe U13 2 FeU232 Fe U23 2 FeU113 Fe U11 3 FeU223 Fe U22 3 FeU333 Fe U33 3 FeU123 Fe U12 3 FeU133 Fe U13 3 FeU233 Fe U23 3 FeU114 Fe U11 4 FeU224 Fe U22 4 FeU334 Fe U33 4 FeU124 Fe U12 4 FeU134 Fe U13 4 FeU234 Fe U23 4 FeU115 Fe U11 5 FeU225 Fe U22 5 FeU335 Fe U33 5 FeU125 Fe U12 5 FeU135 Fe U13 5 FeU235 Fe U23 5 FeU116 Fe U11 6 FeU226 Fe U22 6 FeU336 Fe U33 6 FeU126 Fe U12 6 FeU136 Fe U13 6 FeU236 Fe U23 6 FeU117 Fe U11 7 FeU227 Fe U22 7 FeU337 Fe U33 7 FeU127 Fe U12 7 FeU137 Fe U13 7 FeU237 Fe U23 7 FeU118 Fe U11 8 FeU228 Fe U22 8 FeU338 Fe U33 8 FeU128 Fe U12 8 FeU138 Fe U13 8 FeU238 Fe U23 8 FeU119 Fe U11 9 FeU229 Fe U22 9 FeU339 Fe U33 9 FeU129 Fe U12 9 FeU139 Fe U13 9 FeU239 Fe U23 9 FeU1110 Fe U11 10 FeU2210 Fe U22 10 FeU3310 Fe U33 10 FeU1210 Fe U12 10 FeU1310 Fe U13 10 FeU2310 Fe U23 10 FeU1111 Fe U11 11 FeU2211 Fe U22 11 FeU3311 Fe U33 11 FeU1211 Fe U12 11 FeU1311 Fe U13 11 FeU2311 Fe U23 11 FeU1112 Fe U11 12 FeU2212 Fe U22 12 FeU3312 Fe U33 12 FeU1212 Fe U12 12 FeU1312 Fe U13 12 FeU2312 Fe U23 12 FeU1113 Fe U11 13 FeU2213 Fe U22 13 FeU3313 Fe U33 13 FeU1213 Fe U12 13 FeU1313 Fe U13 13 FeU2313 Fe U23 13 FeU1114 Fe U11 14 FeU2214 Fe U22 14 FeU3314 Fe U33 14 FeU1214 Fe U12 14 FeU1314 Fe U13 14 FeU2314 Fe U23 14 FeU1115 Fe U11 15 FeU2215 Fe U22 15 FeU3315 Fe U33 15 FeU1215 Fe U12 15 FeU1315 Fe U13 15 FeU2315 Fe U23 15 FeU1116 Fe U11 16 FeU2216 Fe U22 16 FeU3316 Fe U33 16 FeU1216 Fe U12 16 FeU1316 Fe U13 16 FeU2316 Fe U23 16 FeU1117 Fe U11 17 FeU2217 Fe U22 17 FeU3317 Fe U33 17 FeU1217 Fe U12 17 FeU1317 Fe U13 17 FeU2317 Fe U23 17 FeU1118 Fe U11 18 FeU2218 Fe U22 18 FeU3318 Fe U33 18 FeU1218 Fe U12 18 FeU1318 Fe U13 18 FeU2318 Fe U23 18 FeU1119 Fe U11 19 FeU2219 Fe U22 19 FeU3319 Fe U33 19 FeU1219 Fe U12 19 FeU1319 Fe U13 19 FeU2319 Fe U23 19 FeU1120 Fe U11 20 FeU2220 Fe U22 20 FeU3320 Fe U33 20 FeU1220 Fe U12 20 FeU1320 Fe U13 20 FeU2320 Fe U23 20 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin SrU111 0 0 SrU221 0 0 SrU331 0 0 SrU121 -0.0012(2) 0 SrU131 0 0 SrU231 0.0001(2) 0 SrU112 -0.0037(2) 0 SrU222 0.0005(2) 0 SrU332 -0.0010(2) 0 SrU122 0 0 SrU132 0.00383(19) 0 SrU232 0 0 SrU113 0 0 SrU223 0 0 SrU333 0 0 SrU123 0.0000(2) 0 SrU133 0 0 SrU233 0.0009(2) 0 SrU114 -0.0016(2) 0 SrU224 -0.00257(19) 0 SrU334 0.0008(2) 0 SrU124 0 0 SrU134 -0.00183(16) 0 SrU234 0 0 SrU115 0 0 SrU225 0 0 SrU335 0 0 SrU125 0.0006(2) 0 SrU135 0 0 SrU235 -0.00032(19) 0 SrU116 0.0012(2) 0 SrU226 -0.00268(17) 0 SrU336 0.0009(2) 0 SrU126 0 0 SrU136 -0.00507(16) 0 SrU236 0 0 SrU117 0 0 SrU227 0 0 SrU337 0 0 SrU127 0.0002(2) 0 SrU137 0 0 SrU237 0.0005(2) 0 SrU118 0.00345(19) 0 SrU228 0.00235(18) 0 SrU338 -0.0005(2) 0 SrU128 0 0 SrU138 0.00013(16) 0 SrU238 0 0 SrU119 0 0 SrU229 0 0 SrU339 0 0 SrU129 -0.0001(2) 0 SrU139 0 0 SrU239 -0.0003(2) 0 SrU1110 -0.0006(2) 0 SrU2210 0.00065(20) 0 SrU3310 -0.0013(2) 0 SrU1210 0 0 SrU1310 0.00017(17) 0 SrU2310 0 0 SrU1111 0 0 SrU2211 0 0 SrU3311 0 0 SrU1211 0.0010(3) 0 SrU1311 0 0 SrU2311 -0.0003(2) 0 SrU1112 0.0006(2) 0 SrU2212 -0.00026(19) 0 SrU3312 -0.0013(2) 0 SrU1212 0 0 SrU1312 -0.00138(17) 0 SrU2312 0 0 SrU1113 0 0 SrU2213 0 0 SrU3313 0 0 SrU1213 -0.0011(2) 0 SrU1313 0 0 SrU2313 0.0002(2) 0 SrU1114 0.0054(2) 0 SrU2214 0.00216(19) 0 SrU3314 0.0031(2) 0 SrU1214 0 0 SrU1314 -0.00308(16) 0 SrU2314 0 0 SrU1115 0 0 SrU2215 0 0 SrU3315 0 0 SrU1215 -0.0007(2) 0 SrU1315 0 0 SrU2315 0.0000(2) 0 SrU1116 -0.0018(2) 0 SrU2216 0.0002(2) 0 SrU3316 0.0003(2) 0 SrU1216 0 0 SrU1316 0.00178(16) 0 SrU2316 0 0 SrU1117 0 0 SrU2217 0 0 SrU3317 0 0 SrU1217 -0.0005(2) 0 SrU1317 0 0 SrU2317 0.0006(2) 0 SrU1118 0.00271(17) 0 SrU2218 -0.00099(19) 0 SrU3318 0.00094(19) 0 SrU1218 0 0 SrU1318 -0.00102(14) 0 SrU2318 0 0 SrU1119 0 0 SrU2219 0 0 SrU3319 0 0 SrU1219 0.0011(2) 0 SrU1319 0 0 SrU2319 -0.0002(2) 0 SrU1120 -0.0015(2) 0 SrU2220 -0.0018(2) 0 SrU3320 0.0030(2) 0 SrU1220 0 0 SrU1320 -0.00120(16) 0 SrU2320 0 0 BiU111 0 0 BiU221 0 0 BiU331 0 0 BiU121 -0.0012(2) 0 BiU131 0 0 BiU231 0.0001(2) 0 BiU112 -0.0037(2) 0 BiU222 0.0005(2) 0 BiU332 -0.0010(2) 0 BiU122 0 0 BiU132 0.00383(19) 0 BiU232 0 0 BiU113 0 0 BiU223 0 0 BiU333 0 0 BiU123 0.0000(2) 0 BiU133 0 0 BiU233 0.0009(2) 0 BiU114 -0.0016(2) 0 BiU224 -0.00257(19) 0 BiU334 0.0008(2) 0 BiU124 0 0 BiU134 -0.00183(16) 0 BiU234 0 0 BiU115 0 0 BiU225 0 0 BiU335 0 0 BiU125 0.0006(2) 0 BiU135 0 0 BiU235 -0.00032(19) 0 BiU116 0.0012(2) 0 BiU226 -0.00268(17) 0 BiU336 0.0009(2) 0 BiU126 0 0 BiU136 -0.00507(16) 0 BiU236 0 0 BiU117 0 0 BiU227 0 0 BiU337 0 0 BiU127 0.0002(2) 0 BiU137 0 0 BiU237 0.0005(2) 0 BiU118 0.00345(19) 0 BiU228 0.00235(18) 0 BiU338 -0.0005(2) 0 BiU128 0 0 BiU138 0.00013(16) 0 BiU238 0 0 BiU119 0 0 BiU229 0 0 BiU339 0 0 BiU129 -0.0001(2) 0 BiU139 0 0 BiU239 -0.0003(2) 0 BiU1110 -0.0006(2) 0 BiU2210 0.00065(20) 0 BiU3310 -0.0013(2) 0 BiU1210 0 0 BiU1310 0.00017(17) 0 BiU2310 0 0 BiU1111 0 0 BiU2211 0 0 BiU3311 0 0 BiU1211 0.0010(3) 0 BiU1311 0 0 BiU2311 -0.0003(2) 0 BiU1112 0.0006(2) 0 BiU2212 -0.00026(19) 0 BiU3312 -0.0013(2) 0 BiU1212 0 0 BiU1312 -0.00138(17) 0 BiU2312 0 0 BiU1113 0 0 BiU2213 0 0 BiU3313 0 0 BiU1213 -0.0011(2) 0 BiU1313 0 0 BiU2313 0.0002(2) 0 BiU1114 0.0054(2) 0 BiU2214 0.00216(19) 0 BiU3314 0.0031(2) 0 BiU1214 0 0 BiU1314 -0.00308(16) 0 BiU2314 0 0 BiU1115 0 0 BiU2215 0 0 BiU3315 0 0 BiU1215 -0.0007(2) 0 BiU1315 0 0 BiU2315 0.0000(2) 0 BiU1116 -0.0018(2) 0 BiU2216 0.0002(2) 0 BiU3316 0.0003(2) 0 BiU1216 0 0 BiU1316 0.00178(16) 0 BiU2316 0 0 BiU1117 0 0 BiU2217 0 0 BiU3317 0 0 BiU1217 -0.0005(2) 0 BiU1317 0 0 BiU2317 0.0006(2) 0 BiU1118 0.00271(17) 0 BiU2218 -0.00099(19) 0 BiU3318 0.00094(19) 0 BiU1218 0 0 BiU1318 -0.00102(14) 0 BiU2318 0 0 BiU1119 0 0 BiU2219 0 0 BiU3319 0 0 BiU1219 0.0011(2) 0 BiU1319 0 0 BiU2319 -0.0002(2) 0 BiU1120 -0.0015(2) 0 BiU2220 -0.0018(2) 0 BiU3320 0.0030(2) 0 BiU1220 0 0 BiU1320 -0.00120(16) 0 BiU2320 0 0 FeU111 0 0 FeU221 0 0 FeU331 0 0 FeU121 -0.0012(2) 0 FeU131 0 0 FeU231 0.0001(2) 0 FeU112 -0.0037(2) 0 FeU222 0.0005(2) 0 FeU332 -0.0010(2) 0 FeU122 0 0 FeU132 0.00383(19) 0 FeU232 0 0 FeU113 0 0 FeU223 0 0 FeU333 0 0 FeU123 0.0000(2) 0 FeU133 0 0 FeU233 0.0009(2) 0 FeU114 -0.0016(2) 0 FeU224 -0.00257(19) 0 FeU334 0.0008(2) 0 FeU124 0 0 FeU134 -0.00183(16) 0 FeU234 0 0 FeU115 0 0 FeU225 0 0 FeU335 0 0 FeU125 0.0006(2) 0 FeU135 0 0 FeU235 -0.00032(19) 0 FeU116 0.0012(2) 0 FeU226 -0.00268(17) 0 FeU336 0.0009(2) 0 FeU126 0 0 FeU136 -0.00507(16) 0 FeU236 0 0 FeU117 0 0 FeU227 0 0 FeU337 0 0 FeU127 0.0002(2) 0 FeU137 0 0 FeU237 0.0005(2) 0 FeU118 0.00345(19) 0 FeU228 0.00235(18) 0 FeU338 -0.0005(2) 0 FeU128 0 0 FeU138 0.00013(16) 0 FeU238 0 0 FeU119 0 0 FeU229 0 0 FeU339 0 0 FeU129 -0.0001(2) 0 FeU139 0 0 FeU239 -0.0003(2) 0 FeU1110 -0.0006(2) 0 FeU2210 0.00065(20) 0 FeU3310 -0.0013(2) 0 FeU1210 0 0 FeU1310 0.00017(17) 0 FeU2310 0 0 FeU1111 0 0 FeU2211 0 0 FeU3311 0 0 FeU1211 0.0010(3) 0 FeU1311 0 0 FeU2311 -0.0003(2) 0 FeU1112 0.0006(2) 0 FeU2212 -0.00026(19) 0 FeU3312 -0.0013(2) 0 FeU1212 0 0 FeU1312 -0.00138(17) 0 FeU2312 0 0 FeU1113 0 0 FeU2213 0 0 FeU3313 0 0 FeU1213 -0.0011(2) 0 FeU1313 0 0 FeU2313 0.0002(2) 0 FeU1114 0.0054(2) 0 FeU2214 0.00216(19) 0 FeU3314 0.0031(2) 0 FeU1214 0 0 FeU1314 -0.00308(16) 0 FeU2314 0 0 FeU1115 0 0 FeU2215 0 0 FeU3315 0 0 FeU1215 -0.0007(2) 0 FeU1315 0 0 FeU2315 0.0000(2) 0 FeU1116 -0.0018(2) 0 FeU2216 0.0002(2) 0 FeU3316 0.0003(2) 0 FeU1216 0 0 FeU1316 0.00178(16) 0 FeU2316 0 0 FeU1117 0 0 FeU2217 0 0 FeU3317 0 0 FeU1217 -0.0005(2) 0 FeU1317 0 0 FeU2317 0.0006(2) 0 FeU1118 0.00271(17) 0 FeU2218 -0.00099(19) 0 FeU3318 0.00094(19) 0 FeU1218 0 0 FeU1318 -0.00102(14) 0 FeU2318 0 0 FeU1119 0 0 FeU2219 0 0 FeU3319 0 0 FeU1219 0.0011(2) 0 FeU1319 0 0 FeU2319 -0.0002(2) 0 FeU1120 -0.0015(2) 0 FeU2220 -0.0018(2) 0 FeU3320 0.0030(2) 0 FeU1220 0 0 FeU1320 -0.00120(16) 0 FeU2320 0 0