Electronic Supplementary Material for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Miguel Aranda' 'Sebastian Bruque' 'Laura Leon-Reina' 'A. Llobet' 'Enrique R. Losilla' 'Maria Martinez-Lara' 'Denis V. Sheptyakov' _publ_contact_author_name 'Dr Miguel Aranda' _publ_contact_author_address ; Quimica Inorganica Universidad de Malaga Campus Teatinos S/N Malaga 29071 SPAIN ; _publ_contact_author_email G_ARANDA@UMA.ES _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Interstitial oxygen in oxygen-stoichiometric apatites ; data_LA8SR2SI6_overall _database_code_depnum_ccdc_archive 'CCDC 265796' _refine_ls_shift/su_max 0.07 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 59 _refine_ls_goodness_of_fit_all 1.11 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0190 _pd_proc_ls_prof_wR_factor 0.0275 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2004-06-11T10:45|LA8SR2SI6_phase1|La8Sr2Si6O26_750K|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2004-06-11T10:45|LA8SR2SI6_H_01|La8Sr2Si6O26_750K|TOF 2004-06-11T10:45|LA8SR2SI6_H_02|La8Sr2Si6O26_750K|TOF # Information for phase 1 #data_LA8SR2SI6_phase_1 _pd_block_id 2004-06-11T10:45|LA8SR2SI6_phase1|La8Sr2Si6O26_750K|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #; #2004-06-11T10:45|LA8SR2SI6_H_01|La8Sr2Si6O26_750K|TOF #2004-06-11T10:45|LA8SR2SI6_H_02|La8Sr2Si6O26_750K|TOF #; #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP' _cell_length_a 9.7347(7) _cell_length_b 9.7347 _cell_length_c 7.2531(6) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 595.25037 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23162(14) -0.01341(15) 0.25 0.8 Uani 0.00692 6 LA La2 0.3333 0.6667 -0.00026(20) 0.8 Uani 0.01206 4 SI SI 0.39992(24) 0.37009(22) 0.25 1.0 Uani 0.00517 6 O O1 0.32340(20) 0.48470(22) 0.25 1.0 Uani 0.01306 6 O O2 0.59321(17) 0.47134(21) 0.25 1.0 Uani 0.01274 6 O O3 0.34152(17) 0.25453(17) 0.07083(13) 1.0 Uani 0.0164 12 O O4 0.0 0.0 0.25 1.027(11) Uani 0.02117 2 SR Sr1 0.23162(14) -0.01341(15) 0.25 0.2 Uani 0.00692 6 SR Sr2 0.33333 0.66667 -0.00026(20) 0.2 Uani 0.01206 4 O O5 0.007 0.241 0.613 -0.0044(18) Uiso 0.03 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0064(5) 0.0017(4) 0.0 0.0068(5) 0.0 0.0054(4) La2 0.0139(4) 0.00697(22) 0.0 0.0139(4) 0.0 0.0083(6) SI 0.0040(9) 0.0017(9) 0.0 0.0059(10) 0.0 0.0045(8) O1 0.0226(9) 0.0163(8) 0.0 0.0153(10) 0.0 0.0105(7) O2 0.0040(7) 0.0009(6) 0.0 0.0056(7) 0.0 0.0267(10) O3 0.0302(8) 0.0139(6) -0.0103(5) 0.0148(6) -0.0061(4) 0.0076(4) O4 0.0108(9) 0.0054(5) 0.0 0.0108(9) 0.0 0.0420(22) Sr1 0.0064(5) 0.0017(4) 0.0 0.0068(5) 0.0 0.0054(4) Sr2 0.0139(4) 0.00697(22) 0.0 0.0139(4) 0.0 0.0083(6) loop_ _atom_type_symbol _atom_type_number_in_cell LA 8.0 SI 6.0 O 26.0 SR 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.33 O4.33 Si Sr0.33' _chemical_formula_weight 311.83 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0232(19) . 3_555 N La1 La1 4.0232(19) . 5_555 N La1 La2 4.1296(12) . 1_545 N La1 La2 4.1302(12) . -2_556 N La1 SI 3.2411(23) . 1_555 N La1 SI 3.3254(24) . 5_555 N La1 O1 2.7403(21) . 5_555 N La1 O2 2.5075(21) . 3_655 N La1 O3 2.6165(17) . 1_555 N La1 O3 2.4774(11) . 6_555 N La1 O3 2.4774(11) . -3_555 N La1 O3 2.6165(17) . -4_556 N La1 O4 2.3228(11) . 1_555 N La1 Sr1 4.3067(6) . 2_554 N La1 Sr1 4.3067(6) . 2_555 N La1 Sr1 4.0232(19) . 3_555 N La1 Sr1 4.0232(19) . 5_555 N La1 Sr1 4.3067(6) . 6_554 N La1 Sr1 4.3067(6) . 6_555 N La1 Sr2 4.1301(12) . 1_545 N La1 Sr2 4.2796(12) . 2_655 N La1 Sr2 4.2796(12) . -1_665 N La1 Sr2 4.1301(12) . -2_556 N La1 O5 2.4790(11) . 4_554 N La1 O5 2.63345(20) . 5_555 N La1 O5 2.5645(11) . 6_554 N La1 O5 2.4790(11) . -1_556 N La1 O5 2.63345(20) . -2_556 N La1 O5 2.5645(11) . -3_556 N La2 La1 4.1296(12) . 1_565 N La2 La1 4.1302(12) . 3_555 N La2 La1 4.1305(12) . 5_665 N La2 La2 3.6228(30) . -2_565 N La2 La2 3.6303(30) . -2_566 N La2 SI 3.3288(19) . 2_554 N La2 SI 3.3293(19) . 4_664 N La2 SI 3.3284(19) . 6_564 N La2 O1 2.5044(15) . 1_555 N La2 O1 2.5041(15) . 3_665 N La2 O1 2.5037(15) . 5_565 N La2 O2 2.5606(16) . 2_554 N La2 O2 2.5613(16) . 4_664 N La2 O2 2.5608(16) . 6_564 N La2 O3 2.9058(14) . -1_665 N La2 O3 2.9048(14) . -3_565 N La2 O3 2.9055(14) . -5_555 N La2 Sr1 4.1296(12) . 1_565 N La2 Sr1 4.2800(12) . 2_554 N La2 Sr1 4.1302(12) . 3_555 N La2 Sr1 4.2797(12) . 4_664 N La2 Sr1 4.1305(12) . 5_665 N La2 Sr1 4.2792(12) . 6_564 N La2 Sr2 0.00056 . 1_555 N La2 Sr2 3.6228(30) . -2_565 N La2 Sr2 3.6303(30) . -2_566 N SI La1 3.2411(23) . 1_555 N SI La1 3.3254(24) . 3_555 N SI La2 3.3284(19) . 2_655 N SI La2 3.3293(19) . -1_665 N SI O1 1.6221(26) . 1_555 N SI O2 1.6301(25) . 1_555 N SI O3 1.6242(15) . 1_555 N SI O3 1.6242(15) . -4_556 N SI Sr1 3.2411(23) . 1_555 N SI Sr1 3.3254(24) . 3_555 N SI Sr1 3.6848(23) . 5_665 N SI Sr2 3.7312(18) . 1_555 N SI Sr2 3.3288(19) . 2_655 N SI Sr2 3.3288(19) . -1_665 N SI Sr2 3.7312(18) . -2_566 N SI O5 1.7568(16) . 6_554 N SI O5 1.7568(16) . -3_556 N O1 La1 2.7403(21) . 3_555 N O1 La2 2.5044(15) . 1_555 N O1 La2 2.5041(15) . -2_566 N O1 SI 1.6221(26) . 1_555 N O1 Sr1 2.7403(21) . 3_555 N O1 Sr2 2.5041(15) . 1_555 N O1 Sr2 2.5041(15) . -2_566 N O2 La1 2.5075(21) . 5_665 N O2 La2 2.5608(16) . 2_655 N O2 La2 2.5613(16) . -1_665 N O2 SI 1.6301(25) . 1_555 N O2 Sr1 2.5075(21) . 5_665 N O2 Sr2 2.5609(16) . 2_655 N O2 Sr2 2.5609(16) . -1_665 N O3 La1 2.6165(17) . 1_555 N O3 La1 2.4774(11) . 2_554 N O3 La2 2.9058(14) . -1_665 N O3 SI 1.6242(15) . 1_555 N O3 Sr1 2.6165(17) . 1_555 N O3 Sr1 2.4774(11) . 2_554 N O3 Sr1 3.4064(17) . 3_555 N O3 Sr2 2.9054(14) . -1_665 N O3 O5 0.9463(14) . 6_554 N O4 La1 2.3228(11) . 1_555 N O4 La1 2.3228(11) . 3_555 N O4 La1 2.3228(11) . 5_555 N O4 Sr1 2.3228(11) . 1_555 N O4 Sr1 2.3228(11) . 3_555 N O4 Sr1 2.3228(11) . 5_555 N Sr1 La1 4.3067(6) . 2_554 N Sr1 La1 4.3067(6) . 2_555 N Sr1 La1 4.0232(19) . 3_555 N Sr1 La1 4.0232(19) . 5_555 N Sr1 La1 4.3067(6) . 6_554 N Sr1 La1 4.3067(6) . 6_555 N Sr1 La2 4.1296(12) . 1_545 N Sr1 La2 4.2792(12) . 2_655 N Sr1 La2 4.2797(12) . -1_665 N Sr1 La2 4.1302(12) . -2_556 N Sr1 SI 3.2411(23) . 1_555 N Sr1 SI 3.6848(23) . 3_655 N Sr1 SI 3.3254(24) . 5_555 N Sr1 O1 2.7403(21) . 5_555 N Sr1 O2 2.5075(21) . 3_655 N Sr1 O3 2.6165(17) . 1_555 N Sr1 O3 3.4064(17) . 5_555 N Sr1 O3 2.4774(11) . 6_555 N Sr1 O3 3.4064(17) . -2_556 N Sr1 O3 2.4774(11) . -3_555 N Sr1 O3 2.6165(17) . -4_556 N Sr1 O4 2.3228(11) . 1_555 N Sr1 Sr1 4.3067(6) . 2_554 N Sr1 Sr1 4.3067(6) . 2_555 N Sr1 Sr1 4.0232(19) . 3_555 N Sr1 Sr1 4.0232(19) . 5_555 N Sr1 Sr1 4.3067(6) . 6_554 N Sr1 Sr1 4.3067(6) . 6_555 N Sr1 Sr2 4.1301(12) . 1_545 N Sr1 Sr2 4.2796(12) . 2_655 N Sr1 Sr2 4.2796(12) . -1_665 N Sr1 Sr2 4.1301(12) . -2_556 N Sr1 O5 2.4790(11) . 4_554 N Sr1 O5 2.63345(20) . 5_555 N Sr1 O5 2.5645(11) . 6_554 N Sr1 O5 2.4790(11) . -1_556 N Sr1 O5 2.63345(20) . -2_556 N Sr1 O5 2.5645(11) . -3_556 N Sr2 La1 4.1301(12) . 1_565 N Sr2 La1 4.2796(12) . 2_554 N Sr2 La1 4.1301(12) . 3_555 N Sr2 La1 4.2796(12) . 4_664 N Sr2 La1 4.1301(12) . 5_665 N Sr2 La1 4.2796(12) . 6_564 N Sr2 La2 0.00056 . 1_555 N Sr2 La2 3.6228(30) . -2_565 N Sr2 La2 3.6303(30) . -2_566 N Sr2 SI 3.7312(18) . 1_555 N Sr2 SI 3.3288(19) . 2_554 N Sr2 SI 3.7312(18) . 3_665 N Sr2 SI 3.3288(19) . 4_664 N Sr2 SI 3.7312(18) . 5_565 N Sr2 SI 3.3288(19) . 6_564 N Sr2 O1 2.5041(15) . 1_555 N Sr2 O1 2.5041(15) . 3_665 N Sr2 O1 2.5041(15) . 5_565 N Sr2 O2 2.5609(16) . 2_554 N Sr2 O2 2.5609(16) . 4_664 N Sr2 O2 2.5609(16) . 6_564 N Sr2 O3 2.9054(14) . -1_665 N Sr2 O3 2.9053(14) . -3_565 N Sr2 O3 2.9053(14) . -5_555 N Sr2 Sr1 4.1301(12) . 1_565 N Sr2 Sr1 4.2796(12) . 2_554 N Sr2 Sr1 4.1301(12) . 3_555 N Sr2 Sr1 4.2796(12) . 4_664 N Sr2 Sr1 4.1301(12) . 5_665 N Sr2 Sr1 4.2796(12) . 6_564 N Sr2 Sr2 3.6228(30) . -2_565 N Sr2 Sr2 3.6303(30) . -2_566 N O5 La1 2.5645(11) . 2_555 N O5 La1 2.63345(20) . 3_555 N O5 La1 2.4790(11) . 4_555 N O5 SI 1.7568(16) . 2_555 N O5 O3 0.9463(14) . 2_555 N O5 Sr1 2.5645(11) . 2_555 N O5 Sr1 2.63345(20) . 3_555 N O5 Sr1 2.4790(11) . 4_555 N O5 O5 1.98736(15) . -4_557 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 La1 O2 99.55(6) 5_555 . 3_655 N O1 La1 O3 148.240(28) 5_555 . 1_555 N O1 La1 O3 71.98(4) 5_555 . 6_555 N O1 La1 O3 71.98(4) 5_555 . -3_555 N O1 La1 O3 148.240(28) 5_555 . -4_556 N O1 La1 O4 110.30(5) 5_555 . 1_555 N O1 La1 Sr1 140.30(5) 5_555 . 3_555 N O1 La1 Sr1 80.30(5) 5_555 . 5_555 N O1 La1 O5 53.79(4) 5_555 . 4_554 N O1 La1 O5 91.174(26) 5_555 . 5_555 N O1 La1 O5 154.988(26) 5_555 . 6_554 N O1 La1 O5 53.79(4) 5_555 . -1_556 N O1 La1 O5 91.174(26) 5_555 . -2_556 N O1 La1 O5 154.988(26) 5_555 . -3_556 N O2 La1 O3 71.77(5) 3_655 . 1_555 N O2 La1 O3 84.55(4) 3_655 . 6_555 N O2 La1 O3 84.55(4) 3_655 . -3_555 N O2 La1 O3 71.77(5) 3_655 . -4_556 N O2 La1 O4 150.16(6) 3_655 . 1_555 N O2 La1 Sr1 120.16(6) 3_655 . 3_555 N O2 La1 Sr1 179.84550(20) 3_655 . 5_555 N O2 La1 O5 142.05(4) 3_655 . 4_554 N O2 La1 O5 89.621(25) 3_655 . 5_555 N O2 La1 O5 90.95(5) 3_655 . 6_554 N O2 La1 O5 142.05(4) 3_655 . -1_556 N O2 La1 O5 89.621(25) 3_655 . -2_556 N O2 La1 O5 90.95(5) 3_655 . -3_556 N O3 La1 O3 134.72(6) 1_555 . 6_555 N O3 La1 O3 76.741(26) 1_555 . -3_555 N O3 La1 O3 59.56(5) 1_555 . -4_556 N O3 La1 O4 82.44(4) 1_555 . 1_555 N O3 La1 Sr1 57.12(4) 1_555 . 3_555 N O3 La1 Sr1 108.37(4) 1_555 . 5_555 N O3 La1 O5 115.16(4) 1_555 . 4_554 N O3 La1 O5 118.59(5) 1_555 . 5_555 N O3 La1 O5 21.016(29) 1_555 . 6_554 N O3 La1 O5 145.42(5) 1_555 . -1_556 N O3 La1 O5 59.032(25) 1_555 . -2_556 N O3 La1 O5 56.731(34) 1_555 . -3_556 N O3 La1 O3 139.87(8) 6_555 . -3_555 N O3 La1 O3 76.741(26) 6_555 . -4_556 N O3 La1 O4 104.27(4) 6_555 . 1_555 N O3 La1 Sr1 109.44(4) 6_555 . 3_555 N O3 La1 Sr1 95.40(5) 6_555 . 5_555 N O3 La1 O5 107.32(5) 6_555 . 4_554 N O3 La1 O5 21.054(31) 6_555 . 5_555 N O3 La1 O5 132.02(5) 6_555 . 6_554 N O3 La1 O5 62.91(4) 6_555 . -1_556 N O3 La1 O5 160.90(6) 6_555 . -2_556 N O3 La1 O5 86.646(33) 6_555 . -3_556 N O3 La1 O3 134.72(6) -3_555 . -4_556 N O3 La1 O4 104.27(4) -3_555 . 1_555 N O3 La1 Sr1 109.44(4) -3_555 . 3_555 N O3 La1 Sr1 95.40(5) -3_555 . 5_555 N O3 La1 O5 62.91(4) -3_555 . 4_554 N O3 La1 O5 160.90(6) -3_555 . 5_555 N O3 La1 O5 86.646(33) -3_555 . 6_554 N O3 La1 O5 107.32(5) -3_555 . -1_556 N O3 La1 O5 21.054(31) -3_555 . -2_556 N O3 La1 O5 132.02(5) -3_555 . -3_556 N O3 La1 O4 82.44(4) -4_556 . 1_555 N O3 La1 Sr1 57.12(4) -4_556 . 3_555 N O3 La1 Sr1 108.37(4) -4_556 . 5_555 N O3 La1 O5 145.42(5) -4_556 . 4_554 N O3 La1 O5 59.032(25) -4_556 . 5_555 N O3 La1 O5 56.731(34) -4_556 . 6_554 N O3 La1 O5 115.16(4) -4_556 . -1_556 N O3 La1 O5 118.59(5) -4_556 . -2_556 N O3 La1 O5 21.016(29) -4_556 . -3_556 N O4 La1 Sr1 30.0 1_555 . 3_555 N O4 La1 Sr1 30.0 1_555 . 5_555 N O4 La1 O5 63.133(28) 1_555 . 4_554 N O4 La1 O5 89.768(23) 1_555 . 5_555 N O4 La1 O5 61.767(26) 1_555 . 6_554 N O4 La1 O5 63.133(28) 1_555 . -1_556 N O4 La1 O5 89.768(23) 1_555 . -2_556 N O4 La1 O5 61.767(26) 1_555 . -3_556 N Sr1 La1 Sr1 60.0 3_555 . 5_555 N Sr1 La1 O5 90.406(26) 3_555 . 4_554 N Sr1 La1 O5 89.216(24) 3_555 . 5_555 N Sr1 La1 O5 36.361(25) 3_555 . 6_554 N Sr1 La1 O5 90.406(26) 3_555 . -1_556 N Sr1 La1 O5 89.216(24) 3_555 . -2_556 N Sr1 La1 O5 36.361(25) 3_555 . -3_556 N Sr1 La1 O5 37.829(28) 5_555 . 4_554 N Sr1 La1 O5 90.382(25) 5_555 . 5_555 N Sr1 La1 O5 89.195(24) 5_555 . 6_554 N Sr1 La1 O5 37.829(28) 5_555 . -1_556 N Sr1 La1 O5 90.382(25) 5_555 . -2_556 N Sr1 La1 O5 89.195(24) 5_555 . -3_556 N O5 La1 O5 114.53(4) 4_554 . 5_555 N O5 La1 O5 105.157(30) 4_554 . 6_554 N O5 La1 O5 47.262(23) 4_554 . -1_556 N O5 La1 O5 67.271(16) 4_554 . -2_556 N O5 La1 O5 124.90(4) 4_554 . -3_556 N O5 La1 O5 111.68(4) 5_555 . 6_554 N O5 La1 O5 67.271(16) 5_555 . -1_556 N O5 La1 O5 177.62(5) 5_555 . -2_556 N O5 La1 O5 66.083(15) 5_555 . -3_556 N O5 La1 O5 124.90(4) 6_554 . -1_556 N O5 La1 O5 66.083(15) 6_554 . -2_556 N O5 La1 O5 45.596(21) 6_554 . -3_556 N O5 La1 O5 114.53(4) -1_556 . -2_556 N O5 La1 O5 105.157(30) -1_556 . -3_556 N O5 La1 O5 111.68(4) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 136.44(4) -2_565 . 1_555 N La2 La2 O1 136.45(4) -2_565 . 3_665 N La2 La2 O1 136.48(4) -2_565 . 5_565 N La2 La2 O2 44.99(4) -2_565 . 2_554 N La2 La2 O2 44.98(4) -2_565 . 4_664 N La2 La2 O2 44.98(4) -2_565 . 6_564 N La2 La2 Sr2 89.9756 -2_565 . 1_555 N La2 La2 Sr2 0.0 -2_565 . -2_565 N La2 La2 Sr2 179.972 -2_565 . -2_566 N La2 La2 O1 43.54(4) -2_566 . 1_555 N La2 La2 O1 43.53(4) -2_566 . 3_665 N La2 La2 O1 43.55(4) -2_566 . 5_565 N La2 La2 O2 135.04(4) -2_566 . 2_554 N La2 La2 O2 135.00(4) -2_566 . 4_664 N La2 La2 O2 135.02(4) -2_566 . 6_564 N La2 La2 Sr2 90.000(35) -2_566 . 1_555 N La2 La2 Sr2 179.972 -2_566 . -2_565 N La2 La2 Sr2 0.0 -2_566 . -2_566 N O1 La2 O1 73.25(6) 1_555 . 3_665 N O1 La2 O1 73.25(6) 1_555 . 5_565 N O1 La2 O2 125.02(4) 1_555 . 2_554 N O1 La2 O2 93.64(4) 1_555 . 4_664 N O1 La2 O2 154.21(5) 1_555 . 6_564 N O1 La2 Sr2 54.5831 1_555 . 1_555 N O1 La2 Sr2 136.44(4) 1_555 . -2_565 N O1 La2 Sr2 43.54(4) 1_555 . -2_566 N O1 La2 O1 73.26(6) 3_665 . 5_565 N O1 La2 O2 154.25(5) 3_665 . 2_554 N O1 La2 O2 125.00(4) 3_665 . 4_664 N O1 La2 O2 93.66(4) 3_665 . 6_564 N O1 La2 Sr2 88.079(32) 3_665 . 1_555 N O1 La2 Sr2 136.46(4) 3_665 . -2_565 N O1 La2 Sr2 43.54(4) 3_665 . -2_566 N O1 La2 O2 93.67(4) 5_565 . 2_554 N O1 La2 O2 154.22(5) 5_565 . 4_664 N O1 La2 O2 125.04(4) 5_565 . 6_564 N O1 La2 Sr2 127.740(30) 5_565 . 1_555 N O1 La2 Sr2 136.47(4) 5_565 . -2_565 N O1 La2 Sr2 43.54(4) 5_565 . -2_566 N O2 La2 O2 75.49(6) 2_554 . 4_664 N O2 La2 O2 75.50(6) 2_554 . 6_564 N O2 La2 Sr2 116.99(4) 2_554 . 1_555 N O2 La2 Sr2 44.98(4) 2_554 . -2_565 N O2 La2 Sr2 135.03(4) 2_554 . -2_566 N O2 La2 O2 75.49(6) 4_664 . 6_564 N O2 La2 Sr2 45.87(4) 4_664 . 1_555 N O2 La2 Sr2 44.98(4) 4_664 . -2_565 N O2 La2 Sr2 135.00(4) 4_664 . -2_566 N O2 La2 Sr2 103.977(23) 6_564 . 1_555 N O2 La2 Sr2 44.98(4) 6_564 . -2_565 N O2 La2 Sr2 135.02(4) 6_564 . -2_566 N Sr2 La2 Sr2 89.9956 1_555 . -2_565 N Sr2 La2 Sr2 90.020(17) 1_555 . -2_566 N Sr2 La2 Sr2 180.0 -2_565 . -2_566 N O1 SI O2 111.86(15) 1_555 . 1_555 N O1 SI O3 110.75(10) 1_555 . 1_555 N O1 SI O3 110.75(10) 1_555 . -4_556 N O1 SI Sr1 130.60(12) 1_555 . 1_555 N O1 SI Sr1 55.05(9) 1_555 . 3_555 N O1 SI Sr2 136.48(8) 1_555 . 2_655 N O1 SI Sr2 136.48(8) 1_555 . -1_665 N O1 SI O5 89.12(10) 1_555 . 6_554 N O1 SI O5 89.12(10) 1_555 . -3_556 N O2 SI O3 108.50(10) 1_555 . 1_555 N O2 SI O3 108.50(10) 1_555 . -4_556 N O2 SI Sr1 117.54(11) 1_555 . 1_555 N O2 SI Sr1 166.91(12) 1_555 . 3_555 N O2 SI Sr2 48.58(6) 1_555 . 2_655 N O2 SI Sr2 48.58(6) 1_555 . -1_665 N O2 SI O5 140.44(7) 1_555 . 6_554 N O2 SI O5 140.44(7) 1_555 . -3_556 N O3 SI O3 106.28(14) 1_555 . -4_556 N O3 SI Sr1 53.27(7) 1_555 . 1_555 N O3 SI Sr1 78.83(8) 1_555 . 3_555 N O3 SI Sr2 112.50(10) 1_555 . 2_655 N O3 SI Sr2 60.78(7) 1_555 . -1_665 N O3 SI O5 32.20(6) 1_555 . 6_554 N O3 SI O5 93.38(11) 1_555 . -3_556 N O3 SI Sr1 53.27(7) -4_556 . 1_555 N O3 SI Sr1 78.83(8) -4_556 . 3_555 N O3 SI Sr2 60.78(7) -4_556 . 2_655 N O3 SI Sr2 112.50(10) -4_556 . -1_665 N O3 SI O5 93.38(11) -4_556 . 6_554 N O3 SI O5 32.20(6) -4_556 . -3_556 N Sr1 SI Sr1 75.55(5) 1_555 . 3_555 N Sr1 SI Sr2 81.28(4) 1_555 . 2_655 N Sr1 SI Sr2 81.28(4) 1_555 . -1_665 N Sr1 SI O5 51.98(5) 1_555 . 6_554 N Sr1 SI O5 51.98(5) 1_555 . -3_556 N Sr1 SI Sr2 139.58(4) 3_555 . 2_655 N Sr1 SI Sr2 139.58(4) 3_555 . -1_665 N Sr1 SI O5 46.79(5) 3_555 . 6_554 N Sr1 SI O5 46.79(5) 3_555 . -3_556 N Sr2 SI Sr2 65.93(6) 2_655 . -1_665 N Sr2 SI O5 131.83(9) 2_655 . 6_554 N Sr2 SI O5 92.94(5) 2_655 . -3_556 N Sr2 SI O5 92.94(5) -1_665 . 6_554 N Sr2 SI O5 131.83(9) -1_665 . -3_556 N O5 SI O5 68.89(7) 6_554 . -3_556 N La1 O1 La2 103.82(5) 3_555 . 1_555 N La1 O1 La2 103.83(5) 3_555 . -2_566 N La1 O1 SI 95.93(11) 3_555 . 1_555 N La1 O1 Sr1 0.0 3_555 . 3_555 N La1 O1 Sr2 103.82(5) 3_555 . 1_555 N La1 O1 Sr2 103.82(5) 3_555 . -2_566 N La2 O1 La2 92.91(7) 1_555 . -2_566 N La2 O1 SI 128.18(5) 1_555 . 1_555 N La2 O1 Sr1 103.82(5) 1_555 . 3_555 N La2 O1 Sr2 0.0 1_555 . 1_555 N La2 O1 Sr2 92.91(7) 1_555 . -2_566 N La2 O1 SI 128.16(5) -2_566 . 1_555 N La2 O1 Sr1 103.83(5) -2_566 . 3_555 N La2 O1 Sr2 92.92(7) -2_566 . 1_555 N La2 O1 Sr2 0.0 -2_566 . -2_566 N SI O1 Sr1 95.93(11) 1_555 . 3_555 N SI O1 Sr2 128.17(5) 1_555 . 1_555 N SI O1 Sr2 128.17(5) 1_555 . -2_566 N Sr1 O1 Sr2 103.82(5) 3_555 . 1_555 N Sr1 O1 Sr2 103.82(5) 3_555 . -2_566 N Sr2 O1 Sr2 92.92(7) 1_555 . -2_566 N La1 O2 La2 115.22(5) 5_665 . 2_655 N La1 O2 La2 115.21(5) 5_665 . -1_665 N La1 O2 SI 124.52(12) 5_665 . 1_555 N La1 O2 Sr1 0.0 5_665 . 5_665 N La1 O2 Sr2 115.21(5) 5_665 . 2_655 N La1 O2 Sr2 115.21(5) 5_665 . -1_665 N La2 O2 La2 90.03(8) 2_655 . -1_665 N La2 O2 SI 102.90(7) 2_655 . 1_555 N La2 O2 Sr1 115.22(5) 2_655 . 5_665 N La2 O2 Sr2 0.0 2_655 . 2_655 N La2 O2 Sr2 90.04(8) 2_655 . -1_665 N La2 O2 SI 102.91(7) -1_665 . 1_555 N La2 O2 Sr1 115.21(5) -1_665 . 5_665 N La2 O2 Sr2 90.03(8) -1_665 . 2_655 N La2 O2 Sr2 0.0 -1_665 . -1_665 N SI O2 Sr1 124.52(12) 1_555 . 5_665 N SI O2 Sr2 102.91(7) 1_555 . 2_655 N SI O2 Sr2 102.91(7) 1_555 . -1_665 N Sr1 O2 Sr2 115.21(5) 5_665 . 2_655 N Sr1 O2 Sr2 115.21(5) 5_665 . -1_665 N Sr2 O2 Sr2 90.04(8) 2_655 . -1_665 N La1 O3 La1 115.41(7) 1_555 . 2_554 N La1 O3 SI 96.90(7) 1_555 . 1_555 N La1 O3 Sr1 0.0 1_555 . 1_555 N La1 O3 Sr1 115.41(7) 1_555 . 2_554 N La1 O3 Sr2 101.49(4) 1_555 . -1_665 N La1 O3 O5 76.39(8) 1_555 . 6_554 N La1 O3 SI 143.09(9) 2_554 . 1_555 N La1 O3 Sr1 115.41(7) 2_554 . 1_555 N La1 O3 Sr1 0.0 2_554 . 2_554 N La1 O3 Sr2 99.92(5) 2_554 . -1_665 N La1 O3 O5 88.80(7) 2_554 . 6_554 N SI O3 Sr1 96.90(7) 1_555 . 1_555 N SI O3 Sr1 143.09(9) 1_555 . 2_554 N SI O3 Sr2 90.01(9) 1_555 . -1_665 N SI O3 O5 81.64(10) 1_555 . 6_554 N Sr1 O3 Sr1 115.41(7) 1_555 . 2_554 N Sr1 O3 Sr2 101.49(4) 1_555 . -1_665 N Sr1 O3 O5 76.39(8) 1_555 . 6_554 N Sr1 O3 Sr2 99.92(5) 2_554 . -1_665 N Sr1 O3 O5 88.80(7) 2_554 . 6_554 N Sr2 O3 O5 171.01(8) -1_665 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 Sr1 0.0 1_555 . 1_555 N La1 O4 Sr1 120.0 1_555 . 3_555 N La1 O4 Sr1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 3_555 . 1_555 N La1 O4 Sr1 0.0 3_555 . 3_555 N La1 O4 Sr1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 5_555 . 1_555 N La1 O4 Sr1 120.0 5_555 . 3_555 N La1 O4 Sr1 0.0 5_555 . 5_555 N Sr1 O4 Sr1 120.0 1_555 . 3_555 N Sr1 O4 Sr1 120.0 1_555 . 5_555 N Sr1 O4 Sr1 120.0 3_555 . 5_555 N La1 Sr1 La1 60.0 3_555 . 5_555 N La1 Sr1 SI 53.17(5) 3_555 . 1_555 N La1 Sr1 SI 111.27(5) 3_555 . 5_555 N La1 Sr1 O1 140.30(5) 3_555 . 5_555 N La1 Sr1 O2 120.16(6) 3_555 . 3_655 N La1 Sr1 O3 57.12(4) 3_555 . 1_555 N La1 Sr1 O3 109.44(4) 3_555 . 6_555 N La1 Sr1 O3 109.44(4) 3_555 . -3_555 N La1 Sr1 O3 57.12(4) 3_555 . -4_556 N La1 Sr1 O4 30.0 3_555 . 1_555 N La1 Sr1 Sr1 0.0 3_555 . 3_555 N La1 Sr1 Sr1 60.0 3_555 . 5_555 N La1 Sr1 Sr2 150.709(23) 3_555 . 1_545 N La1 Sr1 Sr2 97.50(4) 3_555 . 2_655 N La1 Sr1 Sr2 97.50(4) 3_555 . -1_665 N La1 Sr1 Sr2 150.709(23) 3_555 . -2_556 N La1 Sr1 O5 90.406(26) 3_555 . 4_554 N La1 Sr1 O5 89.216(24) 3_555 . 5_555 N La1 Sr1 O5 36.361(25) 3_555 . 6_554 N La1 Sr1 O5 90.406(26) 3_555 . -1_556 N La1 Sr1 O5 89.216(24) 3_555 . -2_556 N La1 Sr1 O5 36.361(25) 3_555 . -3_556 N La1 Sr1 SI 113.17(5) 5_555 . 1_555 N La1 Sr1 SI 51.27(5) 5_555 . 5_555 N La1 Sr1 O1 80.30(5) 5_555 . 5_555 N La1 Sr1 O2 179.84550(20) 5_555 . 3_655 N La1 Sr1 O3 108.37(4) 5_555 . 1_555 N La1 Sr1 O3 95.40(5) 5_555 . 6_555 N La1 Sr1 O3 95.40(5) 5_555 . -3_555 N La1 Sr1 O3 108.37(4) 5_555 . -4_556 N La1 Sr1 O4 30.0 5_555 . 1_555 N La1 Sr1 Sr1 60.0 5_555 . 3_555 N La1 Sr1 Sr1 0.0 5_555 . 5_555 N La1 Sr1 Sr2 104.47(4) 5_555 . 1_545 N La1 Sr1 Sr2 147.318(26) 5_555 . 2_655 N La1 Sr1 Sr2 147.318(26) 5_555 . -1_665 N La1 Sr1 Sr2 104.47(4) 5_555 . -2_556 N La1 Sr1 O5 37.829(28) 5_555 . 4_554 N La1 Sr1 O5 90.382(25) 5_555 . 5_555 N La1 Sr1 O5 89.195(24) 5_555 . 6_554 N La1 Sr1 O5 37.829(28) 5_555 . -1_556 N La1 Sr1 O5 90.382(25) 5_555 . -2_556 N La1 Sr1 O5 89.195(24) 5_555 . -3_556 N SI Sr1 SI 164.45(5) 1_555 . 5_555 N SI Sr1 O1 166.53(6) 1_555 . 5_555 N SI Sr1 O2 66.98(6) 1_555 . 3_655 N SI Sr1 O3 29.834(27) 1_555 . 1_555 N SI Sr1 O3 105.44(4) 1_555 . 6_555 N SI Sr1 O3 105.44(4) 1_555 . -3_555 N SI Sr1 O3 29.834(27) 1_555 . -4_556 N SI Sr1 O4 83.17(5) 1_555 . 1_555 N SI Sr1 Sr1 53.17(5) 1_555 . 3_555 N SI Sr1 Sr1 113.17(5) 1_555 . 5_555 N SI Sr1 Sr2 134.02(4) 1_555 . 1_545 N SI Sr1 Sr2 50.250(34) 1_555 . 2_655 N SI Sr1 Sr2 50.250(34) 1_555 . -1_665 N SI Sr1 Sr2 134.01(4) 1_555 . -2_556 N SI Sr1 O5 137.52(4) 1_555 . 4_554 N SI Sr1 O5 88.815(27) 1_555 . 5_555 N SI Sr1 O5 32.660(29) 1_555 . 6_554 N SI Sr1 O5 137.52(4) 1_555 . -1_556 N SI Sr1 O5 88.815(27) 1_555 . -2_556 N SI Sr1 O5 32.660(29) 1_555 . -3_556 N SI Sr1 O1 29.02(5) 5_555 . 5_555 N SI Sr1 O2 128.57(6) 5_555 . 3_655 N SI Sr1 O3 145.90(4) 5_555 . 1_555 N SI Sr1 O3 78.55(4) 5_555 . 6_555 N SI Sr1 O3 78.55(4) 5_555 . -3_555 N SI Sr1 O3 145.90(4) 5_555 . -4_556 N SI Sr1 O4 81.27(5) 5_555 . 1_555 N SI Sr1 Sr1 111.27(5) 5_555 . 3_555 N SI Sr1 Sr1 51.27(5) 5_555 . 5_555 N SI Sr1 Sr2 58.885(33) 5_555 . 1_545 N SI Sr1 Sr2 142.01(4) 5_555 . 2_655 N SI Sr1 Sr2 142.01(4) 5_555 . -1_665 N SI Sr1 Sr2 58.886(33) 5_555 . -2_556 N SI Sr1 O5 31.100(25) 5_555 . 4_554 N SI Sr1 O5 91.117(27) 5_555 . 5_555 N SI Sr1 O5 135.26(5) 5_555 . 6_554 N SI Sr1 O5 31.100(25) 5_555 . -1_556 N SI Sr1 O5 91.117(27) 5_555 . -2_556 N SI Sr1 O5 135.26(5) 5_555 . -3_556 N O1 Sr1 O2 99.55(6) 5_555 . 3_655 N O1 Sr1 O3 148.240(28) 5_555 . 1_555 N O1 Sr1 O3 71.98(4) 5_555 . 6_555 N O1 Sr1 O3 71.98(4) 5_555 . -3_555 N O1 Sr1 O3 148.240(28) 5_555 . -4_556 N O1 Sr1 O4 110.30(5) 5_555 . 1_555 N O1 Sr1 Sr1 140.30(5) 5_555 . 3_555 N O1 Sr1 Sr1 80.30(5) 5_555 . 5_555 N O1 Sr1 Sr2 36.068(26) 5_555 . 1_545 N O1 Sr1 Sr2 118.19(4) 5_555 . 2_655 N O1 Sr1 Sr2 118.19(4) 5_555 . -1_665 N O1 Sr1 Sr2 36.068(26) 5_555 . -2_556 N O1 Sr1 O5 53.79(4) 5_555 . 4_554 N O1 Sr1 O5 91.174(26) 5_555 . 5_555 N O1 Sr1 O5 154.988(26) 5_555 . 6_554 N O1 Sr1 O5 53.79(4) 5_555 . -1_556 N O1 Sr1 O5 91.174(26) 5_555 . -2_556 N O1 Sr1 O5 154.988(26) 5_555 . -3_556 N O2 Sr1 O3 71.77(5) 3_655 . 1_555 N O2 Sr1 O3 84.55(4) 3_655 . 6_555 N O2 Sr1 O3 84.55(4) 3_655 . -3_555 N O2 Sr1 O3 71.77(5) 3_655 . -4_556 N O2 Sr1 O4 150.16(6) 3_655 . 1_555 N O2 Sr1 Sr1 120.16(6) 3_655 . 3_555 N O2 Sr1 Sr1 179.84550(20) 3_655 . 5_555 N O2 Sr1 Sr2 75.39(4) 3_655 . 1_545 N O2 Sr1 Sr2 32.780(28) 3_655 . 2_655 N O2 Sr1 Sr2 32.779(28) 3_655 . -1_665 N O2 Sr1 Sr2 75.39(4) 3_655 . -2_556 N O2 Sr1 O5 142.05(4) 3_655 . 4_554 N O2 Sr1 O5 89.621(25) 3_655 . 5_555 N O2 Sr1 O5 90.95(5) 3_655 . 6_554 N O2 Sr1 O5 142.05(4) 3_655 . -1_556 N O2 Sr1 O5 89.621(25) 3_655 . -2_556 N O2 Sr1 O5 90.95(5) 3_655 . -3_556 N O3 Sr1 O3 134.72(6) 1_555 . 6_555 N O3 Sr1 O3 76.741(26) 1_555 . -3_555 N O3 Sr1 O3 59.56(5) 1_555 . -4_556 N O3 Sr1 O4 82.44(4) 1_555 . 1_555 N O3 Sr1 Sr1 57.12(4) 1_555 . 3_555 N O3 Sr1 Sr1 108.37(4) 1_555 . 5_555 N O3 Sr1 Sr2 113.623(32) 1_555 . 1_545 N O3 Sr1 Sr2 70.97(4) 1_555 . 2_655 N O3 Sr1 Sr2 41.704(33) 1_555 . -1_665 N O3 Sr1 Sr2 146.85(5) 1_555 . -2_556 N O3 Sr1 O5 115.16(4) 1_555 . 4_554 N O3 Sr1 O5 118.59(5) 1_555 . 5_555 N O3 Sr1 O5 21.016(29) 1_555 . 6_554 N O3 Sr1 O5 145.42(5) 1_555 . -1_556 N O3 Sr1 O5 59.032(25) 1_555 . -2_556 N O3 Sr1 O5 56.731(34) 1_555 . -3_556 N O3 Sr1 O3 139.87(8) 6_555 . -3_555 N O3 Sr1 O3 76.741(26) 6_555 . -4_556 N O3 Sr1 O4 104.27(4) 6_555 . 1_555 N O3 Sr1 Sr1 109.44(4) 6_555 . 3_555 N O3 Sr1 Sr1 95.40(5) 6_555 . 5_555 N O3 Sr1 Sr2 96.01(5) 6_555 . 1_545 N O3 Sr1 Sr2 68.52(4) 6_555 . 2_655 N O3 Sr1 Sr2 115.40(5) 6_555 . -1_665 N O3 Sr1 Sr2 43.86(4) 6_555 . -2_556 N O3 Sr1 O5 107.32(5) 6_555 . 4_554 N O3 Sr1 O5 21.054(31) 6_555 . 5_555 N O3 Sr1 O5 132.02(5) 6_555 . 6_554 N O3 Sr1 O5 62.91(4) 6_555 . -1_556 N O3 Sr1 O5 160.90(6) 6_555 . -2_556 N O3 Sr1 O5 86.646(33) 6_555 . -3_556 N O3 Sr1 O3 134.72(6) -3_555 . -4_556 N O3 Sr1 O4 104.27(4) -3_555 . 1_555 N O3 Sr1 Sr1 109.44(4) -3_555 . 3_555 N O3 Sr1 Sr1 95.40(5) -3_555 . 5_555 N O3 Sr1 Sr2 43.86(4) -3_555 . 1_545 N O3 Sr1 Sr2 115.40(5) -3_555 . 2_655 N O3 Sr1 Sr2 68.52(4) -3_555 . -1_665 N O3 Sr1 Sr2 96.01(5) -3_555 . -2_556 N O3 Sr1 O5 62.91(4) -3_555 . 4_554 N O3 Sr1 O5 160.90(6) -3_555 . 5_555 N O3 Sr1 O5 86.646(33) -3_555 . 6_554 N O3 Sr1 O5 107.32(5) -3_555 . -1_556 N O3 Sr1 O5 21.054(31) -3_555 . -2_556 N O3 Sr1 O5 132.02(5) -3_555 . -3_556 N O3 Sr1 O4 82.44(4) -4_556 . 1_555 N O3 Sr1 Sr1 57.12(4) -4_556 . 3_555 N O3 Sr1 Sr1 108.37(4) -4_556 . 5_555 N O3 Sr1 Sr2 146.86(5) -4_556 . 1_545 N O3 Sr1 Sr2 41.704(33) -4_556 . 2_655 N O3 Sr1 Sr2 70.97(4) -4_556 . -1_665 N O3 Sr1 Sr2 113.623(32) -4_556 . -2_556 N O3 Sr1 O5 145.42(5) -4_556 . 4_554 N O3 Sr1 O5 59.032(25) -4_556 . 5_555 N O3 Sr1 O5 56.731(34) -4_556 . 6_554 N O3 Sr1 O5 115.16(4) -4_556 . -1_556 N O3 Sr1 O5 118.59(5) -4_556 . -2_556 N O3 Sr1 O5 21.016(29) -4_556 . -3_556 N O4 Sr1 Sr1 30.0 1_555 . 3_555 N O4 Sr1 Sr1 30.0 1_555 . 5_555 N O4 Sr1 Sr2 130.38(4) 1_555 . 1_545 N O4 Sr1 Sr2 124.14(4) 1_555 . 2_655 N O4 Sr1 Sr2 124.14(4) 1_555 . -1_665 N O4 Sr1 Sr2 130.38(4) 1_555 . -2_556 N O4 Sr1 O5 63.133(28) 1_555 . 4_554 N O4 Sr1 O5 89.768(23) 1_555 . 5_555 N O4 Sr1 O5 61.767(26) 1_555 . 6_554 N O4 Sr1 O5 63.133(28) 1_555 . -1_556 N O4 Sr1 O5 89.768(23) 1_555 . -2_556 N O4 Sr1 O5 61.767(26) 1_555 . -3_556 N Sr1 Sr1 Sr1 60.0 3_555 . 5_555 N Sr1 Sr1 Sr2 150.709(23) 3_555 . 1_545 N Sr1 Sr1 Sr2 97.50(4) 3_555 . 2_655 N Sr1 Sr1 Sr2 97.50(4) 3_555 . -1_665 N Sr1 Sr1 Sr2 150.709(23) 3_555 . -2_556 N Sr1 Sr1 O5 90.406(26) 3_555 . 4_554 N Sr1 Sr1 O5 89.216(24) 3_555 . 5_555 N Sr1 Sr1 O5 36.361(25) 3_555 . 6_554 N Sr1 Sr1 O5 90.406(26) 3_555 . -1_556 N Sr1 Sr1 O5 89.216(24) 3_555 . -2_556 N Sr1 Sr1 O5 36.361(25) 3_555 . -3_556 N Sr1 Sr1 Sr2 104.47(4) 5_555 . 1_545 N Sr1 Sr1 Sr2 147.318(26) 5_555 . 2_655 N Sr1 Sr1 Sr2 147.318(26) 5_555 . -1_665 N Sr1 Sr1 Sr2 104.47(4) 5_555 . -2_556 N Sr1 Sr1 O5 37.829(28) 5_555 . 4_554 N Sr1 Sr1 O5 90.382(25) 5_555 . 5_555 N Sr1 Sr1 O5 89.195(24) 5_555 . 6_554 N Sr1 Sr1 O5 37.829(28) 5_555 . -1_556 N Sr1 Sr1 O5 90.382(25) 5_555 . -2_556 N Sr1 Sr1 O5 89.195(24) 5_555 . -3_556 N Sr2 Sr1 Sr2 105.365(24) 1_545 . 2_655 N Sr2 Sr1 Sr2 83.853(16) 1_545 . -1_665 N Sr2 Sr1 Sr2 52.14(4) 1_545 . -2_556 N Sr2 Sr1 O5 67.711(23) 1_545 . 4_554 N Sr2 Sr1 O5 117.04(4) 1_545 . 5_555 N Sr2 Sr1 O5 128.940(22) 1_545 . 6_554 N Sr2 Sr1 O5 88.456(34) 1_545 . -1_556 N Sr2 Sr1 O5 64.906(25) 1_545 . -2_556 N Sr2 Sr1 O5 165.72(4) 1_545 . -3_556 N Sr2 Sr1 Sr2 50.08(4) 2_655 . -1_665 N Sr2 Sr1 Sr2 83.853(16) 2_655 . -2_556 N Sr2 Sr1 O5 171.93(4) 2_655 . 4_554 N Sr2 Sr1 O5 64.191(25) 2_655 . 5_555 N Sr2 Sr1 O5 82.343(32) 2_655 . 6_554 N Sr2 Sr1 O5 130.600(20) 2_655 . -1_556 N Sr2 Sr1 O5 114.27(4) 2_655 . -2_556 N Sr2 Sr1 O5 62.532(22) 2_655 . -3_556 N Sr2 Sr1 Sr2 105.365(24) -1_665 . -2_556 N Sr2 Sr1 O5 130.600(20) -1_665 . 4_554 N Sr2 Sr1 O5 114.27(4) -1_665 . 5_555 N Sr2 Sr1 O5 62.532(22) -1_665 . 6_554 N Sr2 Sr1 O5 171.93(4) -1_665 . -1_556 N Sr2 Sr1 O5 64.191(25) -1_665 . -2_556 N Sr2 Sr1 O5 82.343(32) -1_665 . -3_556 N Sr2 Sr1 O5 88.456(34) -2_556 . 4_554 N Sr2 Sr1 O5 64.906(25) -2_556 . 5_555 N Sr2 Sr1 O5 165.72(4) -2_556 . 6_554 N Sr2 Sr1 O5 67.711(23) -2_556 . -1_556 N Sr2 Sr1 O5 117.04(4) -2_556 . -2_556 N Sr2 Sr1 O5 128.940(22) -2_556 . -3_556 N O5 Sr1 O5 114.53(4) 4_554 . 5_555 N O5 Sr1 O5 105.157(30) 4_554 . 6_554 N O5 Sr1 O5 47.262(23) 4_554 . -1_556 N O5 Sr1 O5 67.271(16) 4_554 . -2_556 N O5 Sr1 O5 124.90(4) 4_554 . -3_556 N O5 Sr1 O5 111.68(4) 5_555 . 6_554 N O5 Sr1 O5 67.271(16) 5_555 . -1_556 N O5 Sr1 O5 177.62(5) 5_555 . -2_556 N O5 Sr1 O5 66.083(15) 5_555 . -3_556 N O5 Sr1 O5 124.90(4) 6_554 . -1_556 N O5 Sr1 O5 66.083(15) 6_554 . -2_556 N O5 Sr1 O5 45.596(21) 6_554 . -3_556 N O5 Sr1 O5 114.53(4) -1_556 . -2_556 N O5 Sr1 O5 105.157(30) -1_556 . -3_556 N O5 Sr1 O5 111.68(4) -2_556 . -3_556 N La2 Sr2 La2 90.009(25) 1_555 . -2_565 N La2 Sr2 La2 90.0336 1_555 . -2_566 N La2 Sr2 SI 84.67(4) 1_555 . 2_554 N La2 Sr2 SI 140.22(4) 1_555 . 4_664 N La2 Sr2 SI 47.49(5) 1_555 . 6_564 N La2 Sr2 O1 125.417(32) 1_555 . 1_555 N La2 Sr2 O1 91.91(4) 1_555 . 3_665 N La2 Sr2 O1 52.22(4) 1_555 . 5_565 N La2 Sr2 O2 62.98(4) 1_555 . 2_554 N La2 Sr2 O2 134.109(32) 1_555 . 4_664 N La2 Sr2 O2 76.00(4) 1_555 . 6_564 N La2 Sr2 O3 135.627(27) 1_555 . -1_665 N La2 Sr2 O3 19.231(25) 1_555 . -3_565 N La2 Sr2 O3 103.230(26) 1_555 . -5_555 N La2 Sr2 Sr1 30.670(19) 1_555 . 1_565 N La2 Sr2 Sr1 133.088(19) 1_555 . 2_554 N La2 Sr2 Sr1 102.028(22) 1_555 . 3_555 N La2 Sr2 Sr1 100.009(14) 1_555 . 4_664 N La2 Sr2 Sr1 130.804(20) 1_555 . 5_665 N La2 Sr2 Sr1 31.020(34) 1_555 . 6_564 N La2 Sr2 Sr2 90.0001 1_555 . -2_565 N La2 Sr2 Sr2 90.0247 1_555 . -2_566 N La2 Sr2 La2 180.0 -2_565 . -2_566 N La2 Sr2 SI 57.041(29) -2_565 . 2_554 N La2 Sr2 SI 57.025(29) -2_565 . 4_664 N La2 Sr2 SI 57.032(29) -2_565 . 6_564 N La2 Sr2 O1 136.46(4) -2_565 . 1_555 N La2 Sr2 O1 136.45(4) -2_565 . 3_665 N La2 Sr2 O1 136.47(4) -2_565 . 5_565 N La2 Sr2 O2 44.99(4) -2_565 . 2_554 N La2 Sr2 O2 44.98(4) -2_565 . 4_664 N La2 Sr2 O2 44.98(4) -2_565 . 6_564 N La2 Sr2 O3 79.844(33) -2_565 . -1_665 N La2 Sr2 O3 79.855(33) -2_565 . -3_565 N La2 Sr2 O3 79.859(33) -2_565 . -5_555 N La2 Sr2 Sr1 116.074(20) -2_565 . 1_565 N La2 Sr2 Sr1 64.961(20) -2_565 . 2_554 N La2 Sr2 Sr1 116.078(20) -2_565 . 3_555 N La2 Sr2 Sr1 64.951(20) -2_565 . 4_664 N La2 Sr2 Sr1 116.063(20) -2_565 . 5_665 N La2 Sr2 Sr1 64.966(20) -2_565 . 6_564 N La2 Sr2 Sr2 0.0 -2_565 . -2_565 N La2 Sr2 Sr2 180.0 -2_565 . -2_566 N La2 Sr2 SI 122.976(29) -2_566 . 2_554 N La2 Sr2 SI 122.960(29) -2_566 . 4_664 N La2 Sr2 SI 122.967(29) -2_566 . 6_564 N La2 Sr2 O1 43.54(4) -2_566 . 1_555 N La2 Sr2 O1 43.53(4) -2_566 . 3_665 N La2 Sr2 O1 43.55(4) -2_566 . 5_565 N La2 Sr2 O2 135.03(4) -2_566 . 2_554 N La2 Sr2 O2 135.02(4) -2_566 . 4_664 N La2 Sr2 O2 135.01(4) -2_566 . 6_564 N La2 Sr2 O3 100.139(33) -2_566 . -1_665 N La2 Sr2 O3 100.150(33) -2_566 . -3_565 N La2 Sr2 O3 100.154(33) -2_566 . -5_555 N La2 Sr2 Sr1 63.931(20) -2_566 . 1_565 N La2 Sr2 Sr1 115.043(20) -2_566 . 2_554 N La2 Sr2 Sr1 63.935(20) -2_566 . 3_555 N La2 Sr2 Sr1 115.033(20) -2_566 . 4_664 N La2 Sr2 Sr1 63.920(20) -2_566 . 5_665 N La2 Sr2 Sr1 115.048(20) -2_566 . 6_564 N La2 Sr2 Sr2 180.0 -2_566 . -2_565 N La2 Sr2 Sr2 0.0 -2_566 . -2_566 N SI Sr2 SI 93.20(4) 2_554 . 4_664 N SI Sr2 SI 93.20(4) 2_554 . 6_564 N SI Sr2 O1 97.89(5) 2_554 . 1_555 N SI Sr2 O1 166.23(5) 2_554 . 3_665 N SI Sr2 O1 94.29(4) 2_554 . 5_565 N SI Sr2 O2 28.51(4) 2_554 . 2_554 N SI Sr2 O2 65.01(5) 2_554 . 4_664 N SI Sr2 O2 98.42(6) 2_554 . 6_564 N SI Sr2 O3 122.34(5) 2_554 . -1_665 N SI Sr2 O3 92.89(4) 2_554 . -3_565 N SI Sr2 O3 29.204(34) 2_554 . -5_555 N SI Sr2 Sr1 111.93(4) 2_554 . 1_565 N SI Sr2 Sr1 48.47(4) 2_554 . 2_554 N SI Sr2 Sr1 61.953(24) 2_554 . 3_555 N SI Sr2 Sr1 121.82(5) 2_554 . 4_664 N SI Sr2 Sr1 144.51(4) 2_554 . 5_665 N SI Sr2 Sr1 56.28(4) 2_554 . 6_564 N SI Sr2 Sr2 57.033(29) 2_554 . -2_565 N SI Sr2 Sr2 122.968(29) 2_554 . -2_566 N SI Sr2 SI 93.20(4) 4_664 . 6_564 N SI Sr2 O1 94.29(4) 4_664 . 1_555 N SI Sr2 O1 97.89(5) 4_664 . 3_665 N SI Sr2 O1 166.23(5) 4_664 . 5_565 N SI Sr2 O2 98.42(6) 4_664 . 2_554 N SI Sr2 O2 28.51(4) 4_664 . 4_664 N SI Sr2 O2 65.01(5) 4_664 . 6_564 N SI Sr2 O3 29.204(34) 4_664 . -1_665 N SI Sr2 O3 122.34(5) 4_664 . -3_565 N SI Sr2 O3 92.89(4) 4_664 . -5_555 N SI Sr2 Sr1 144.51(4) 4_664 . 1_565 N SI Sr2 Sr1 56.28(4) 4_664 . 2_554 N SI Sr2 Sr1 111.93(4) 4_664 . 3_555 N SI Sr2 Sr1 48.47(4) 4_664 . 4_664 N SI Sr2 Sr1 61.953(24) 4_664 . 5_665 N SI Sr2 Sr1 121.82(5) 4_664 . 6_564 N SI Sr2 Sr2 57.032(29) 4_664 . -2_565 N SI Sr2 Sr2 122.967(29) 4_664 . -2_566 N SI Sr2 O1 166.23(5) 6_564 . 1_555 N SI Sr2 O1 94.29(4) 6_564 . 3_665 N SI Sr2 O1 97.89(5) 6_564 . 5_565 N SI Sr2 O2 65.01(5) 6_564 . 2_554 N SI Sr2 O2 98.42(6) 6_564 . 4_664 N SI Sr2 O2 28.51(4) 6_564 . 6_564 N SI Sr2 O3 92.89(4) 6_564 . -1_665 N SI Sr2 O3 29.204(34) 6_564 . -3_565 N SI Sr2 O3 122.34(5) 6_564 . -5_555 N SI Sr2 Sr1 61.953(24) 6_564 . 1_565 N SI Sr2 Sr1 121.82(5) 6_564 . 2_554 N SI Sr2 Sr1 144.51(4) 6_564 . 3_555 N SI Sr2 Sr1 56.28(4) 6_564 . 4_664 N SI Sr2 Sr1 111.93(4) 6_564 . 5_665 N SI Sr2 Sr1 48.47(4) 6_564 . 6_564 N SI Sr2 Sr2 57.033(29) 6_564 . -2_565 N SI Sr2 Sr2 122.968(29) 6_564 . -2_566 N O1 Sr2 O1 73.25(6) 1_555 . 3_665 N O1 Sr2 O1 73.25(6) 1_555 . 5_565 N O1 Sr2 O2 125.02(4) 1_555 . 2_554 N O1 Sr2 O2 93.66(4) 1_555 . 4_664 N O1 Sr2 O2 154.23(5) 1_555 . 6_564 N O1 Sr2 O3 88.06(5) 1_555 . -1_665 N O1 Sr2 O3 141.15(6) 1_555 . -3_565 N O1 Sr2 O3 68.79(5) 1_555 . -5_555 N O1 Sr2 Sr1 106.01(5) 1_555 . 1_565 N O1 Sr2 Sr1 71.892(30) 1_555 . 2_554 N O1 Sr2 Sr1 40.11(4) 1_555 . 3_555 N O1 Sr2 Sr1 122.53(4) 1_555 . 4_664 N O1 Sr2 Sr1 62.18(4) 1_555 . 5_665 N O1 Sr2 Sr1 133.91(4) 1_555 . 6_564 N O1 Sr2 Sr2 136.46(4) 1_555 . -2_565 N O1 Sr2 Sr2 43.54(4) 1_555 . -2_566 N O1 Sr2 O1 73.25(6) 3_665 . 5_565 N O1 Sr2 O2 154.23(5) 3_665 . 2_554 N O1 Sr2 O2 125.02(4) 3_665 . 4_664 N O1 Sr2 O2 93.66(4) 3_665 . 6_564 N O1 Sr2 O3 68.79(5) 3_665 . -1_665 N O1 Sr2 O3 88.06(5) 3_665 . -3_565 N O1 Sr2 O3 141.15(6) 3_665 . -5_555 N O1 Sr2 Sr1 62.18(4) 3_665 . 1_565 N O1 Sr2 Sr1 133.91(4) 3_665 . 2_554 N O1 Sr2 Sr1 106.01(5) 3_665 . 3_555 N O1 Sr2 Sr1 71.892(30) 3_665 . 4_664 N O1 Sr2 Sr1 40.11(4) 3_665 . 5_665 N O1 Sr2 Sr1 122.53(4) 3_665 . 6_564 N O1 Sr2 Sr2 136.46(4) 3_665 . -2_565 N O1 Sr2 Sr2 43.54(4) 3_665 . -2_566 N O1 Sr2 O2 93.66(4) 5_565 . 2_554 N O1 Sr2 O2 154.23(5) 5_565 . 4_664 N O1 Sr2 O2 125.02(4) 5_565 . 6_564 N O1 Sr2 O3 141.15(6) 5_565 . -1_665 N O1 Sr2 O3 68.79(5) 5_565 . -3_565 N O1 Sr2 O3 88.06(5) 5_565 . -5_555 N O1 Sr2 Sr1 40.11(4) 5_565 . 1_565 N O1 Sr2 Sr1 122.53(4) 5_565 . 2_554 N O1 Sr2 Sr1 62.18(4) 5_565 . 3_555 N O1 Sr2 Sr1 133.91(4) 5_565 . 4_664 N O1 Sr2 Sr1 106.01(5) 5_565 . 5_665 N O1 Sr2 Sr1 71.893(30) 5_565 . 6_564 N O1 Sr2 Sr2 136.46(4) 5_565 . -2_565 N O1 Sr2 Sr2 43.54(4) 5_565 . -2_566 N O2 Sr2 O2 75.49(6) 2_554 . 4_664 N O2 Sr2 O2 75.49(6) 2_554 . 6_564 N O2 Sr2 O3 124.52(6) 2_554 . -1_665 N O2 Sr2 O3 66.34(4) 2_554 . -3_565 N O2 Sr2 O3 57.37(4) 2_554 . -5_555 N O2 Sr2 Sr1 93.39(4) 2_554 . 1_565 N O2 Sr2 Sr1 71.86(4) 2_554 . 2_554 N O2 Sr2 Sr1 86.097(31) 2_554 . 3_555 N O2 Sr2 Sr1 105.14(5) 2_554 . 4_664 N O2 Sr2 Sr1 160.31(5) 2_554 . 5_665 N O2 Sr2 Sr1 32.01(4) 2_554 . 6_564 N O2 Sr2 Sr2 44.98(4) 2_554 . -2_565 N O2 Sr2 Sr2 135.02(4) 2_554 . -2_566 N O2 Sr2 O2 75.49(6) 4_664 . 6_564 N O2 Sr2 O3 57.37(4) 4_664 . -1_665 N O2 Sr2 O3 124.52(6) 4_664 . -3_565 N O2 Sr2 O3 66.34(4) 4_664 . -5_555 N O2 Sr2 Sr1 160.31(5) 4_664 . 1_565 N O2 Sr2 Sr1 32.01(4) 4_664 . 2_554 N O2 Sr2 Sr1 93.39(4) 4_664 . 3_555 N O2 Sr2 Sr1 71.86(4) 4_664 . 4_664 N O2 Sr2 Sr1 86.097(31) 4_664 . 5_665 N O2 Sr2 Sr1 105.14(5) 4_664 . 6_564 N O2 Sr2 Sr2 44.98(4) 4_664 . -2_565 N O2 Sr2 Sr2 135.02(4) 4_664 . -2_566 N O2 Sr2 O3 66.34(4) 6_564 . -1_665 N O2 Sr2 O3 57.37(4) 6_564 . -3_565 N O2 Sr2 O3 124.52(6) 6_564 . -5_555 N O2 Sr2 Sr1 86.097(31) 6_564 . 1_565 N O2 Sr2 Sr1 105.14(5) 6_564 . 2_554 N O2 Sr2 Sr1 160.31(5) 6_564 . 3_555 N O2 Sr2 Sr1 32.01(4) 6_564 . 4_664 N O2 Sr2 Sr1 93.39(4) 6_564 . 5_665 N O2 Sr2 Sr1 71.86(4) 6_564 . 6_564 N O2 Sr2 Sr2 44.98(4) 6_564 . -2_565 N O2 Sr2 Sr2 135.02(4) 6_564 . -2_566 N O3 Sr2 O3 116.965(20) -1_665 . -3_565 N O3 Sr2 O3 116.965(20) -1_665 . -5_555 N O3 Sr2 Sr1 121.239(33) -1_665 . 1_565 N O3 Sr2 Sr1 80.792(31) -1_665 . 2_554 N O3 Sr2 Sr1 121.362(34) -1_665 . 3_555 N O3 Sr2 Sr1 36.808(30) -1_665 . 4_664 N O3 Sr2 Sr1 36.219(22) -1_665 . 5_665 N O3 Sr2 Sr1 137.47(5) -1_665 . 6_564 N O3 Sr2 Sr2 79.853(33) -1_665 . -2_565 N O3 Sr2 Sr2 100.147(33) -1_665 . -2_566 N O3 Sr2 O3 116.965(20) -3_565 . -5_555 N O3 Sr2 Sr1 36.219(22) -3_565 . 1_565 N O3 Sr2 Sr1 137.47(5) -3_565 . 2_554 N O3 Sr2 Sr1 121.239(33) -3_565 . 3_555 N O3 Sr2 Sr1 80.792(31) -3_565 . 4_664 N O3 Sr2 Sr1 121.363(34) -3_565 . 5_665 N O3 Sr2 Sr1 36.808(30) -3_565 . 6_564 N O3 Sr2 Sr2 79.853(33) -3_565 . -2_565 N O3 Sr2 Sr2 100.147(33) -3_565 . -2_566 N O3 Sr2 Sr1 121.363(34) -5_555 . 1_565 N O3 Sr2 Sr1 36.808(30) -5_555 . 2_554 N O3 Sr2 Sr1 36.219(22) -5_555 . 3_555 N O3 Sr2 Sr1 137.47(5) -5_555 . 4_664 N O3 Sr2 Sr1 121.239(33) -5_555 . 5_665 N O3 Sr2 Sr1 80.792(31) -5_555 . 6_564 N O3 Sr2 Sr2 79.853(33) -5_555 . -2_565 N O3 Sr2 Sr2 100.147(33) -5_555 . -2_566 N Sr1 Sr2 Sr1 157.965(23) 1_565 . 2_554 N Sr1 Sr2 Sr1 102.138(25) 1_565 . 3_555 N Sr1 Sr2 Sr1 96.147(16) 1_565 . 4_664 N Sr1 Sr2 Sr1 102.138(25) 1_565 . 5_665 N Sr1 Sr2 Sr1 61.578(20) 1_565 . 6_564 N Sr1 Sr2 Sr2 116.071(20) 1_565 . -2_565 N Sr1 Sr2 Sr2 63.929(20) 1_565 . -2_566 N Sr1 Sr2 Sr1 61.577(20) 2_554 . 3_555 N Sr1 Sr2 Sr1 103.372(24) 2_554 . 4_664 N Sr1 Sr2 Sr1 96.146(16) 2_554 . 5_665 N Sr1 Sr2 Sr1 103.372(24) 2_554 . 6_564 N Sr1 Sr2 Sr2 64.959(20) 2_554 . -2_565 N Sr1 Sr2 Sr2 115.041(20) 2_554 . -2_566 N Sr1 Sr2 Sr1 157.965(23) 3_555 . 4_664 N Sr1 Sr2 Sr1 102.138(25) 3_555 . 5_665 N Sr1 Sr2 Sr1 96.147(16) 3_555 . 6_564 N Sr1 Sr2 Sr2 116.071(20) 3_555 . -2_565 N Sr1 Sr2 Sr2 63.929(20) 3_555 . -2_566 N Sr1 Sr2 Sr1 61.577(20) 4_664 . 5_665 N Sr1 Sr2 Sr1 103.372(24) 4_664 . 6_564 N Sr1 Sr2 Sr2 64.959(20) 4_664 . -2_565 N Sr1 Sr2 Sr2 115.041(20) 4_664 . -2_566 N Sr1 Sr2 Sr1 157.965(23) 5_665 . 6_564 N Sr1 Sr2 Sr2 116.071(20) 5_665 . -2_565 N Sr1 Sr2 Sr2 63.929(20) 5_665 . -2_566 N Sr1 Sr2 Sr2 64.959(20) 6_564 . -2_565 N Sr1 Sr2 Sr2 115.041(20) 6_564 . -2_566 N Sr2 Sr2 Sr2 180.0 -2_565 . -2_566 N La1 O5 La1 111.890(34) 2_555 . 3_555 N La1 O5 La1 105.81(4) 2_555 . 4_555 N La1 O5 SI 95.36(6) 2_555 . 2_555 N La1 O5 O3 82.59(8) 2_555 . 2_555 N La1 O5 Sr1 0.0 2_555 . 2_555 N La1 O5 Sr1 111.890(34) 2_555 . 3_555 N La1 O5 Sr1 105.81(4) 2_555 . 4_555 N La1 O5 La1 114.753(34) 3_555 . 4_555 N La1 O5 SI 124.11(5) 3_555 . 2_555 N La1 O5 O3 70.14(6) 3_555 . 2_555 N La1 O5 Sr1 111.890(34) 3_555 . 2_555 N La1 O5 Sr1 0.0 3_555 . 3_555 N La1 O5 Sr1 114.753(34) 3_555 . 4_555 N La1 O5 SI 102.11(6) 4_555 . 2_555 N La1 O5 O3 166.56(8) 4_555 . 2_555 N La1 O5 Sr1 105.81(4) 4_555 . 2_555 N La1 O5 Sr1 114.753(34) 4_555 . 3_555 N La1 O5 Sr1 0.0 4_555 . 4_555 N SI O5 O3 66.16(9) 2_555 . 2_555 N SI O5 Sr1 95.36(6) 2_555 . 2_555 N SI O5 Sr1 124.11(5) 2_555 . 3_555 N SI O5 Sr1 102.11(6) 2_555 . 4_555 N O3 O5 Sr1 82.59(8) 2_555 . 2_555 N O3 O5 Sr1 70.14(6) 2_555 . 3_555 N O3 O5 Sr1 166.56(8) 2_555 . 4_555 N Sr1 O5 Sr1 111.890(34) 2_555 . 3_555 N Sr1 O5 Sr1 105.81(4) 2_555 . 4_555 N Sr1 O5 Sr1 114.753(34) 3_555 . 4_555 N # Powder diffraction data for histogram 1 #data_LA8SR2SI6_p_01 #_pd_block_id #2004-06-11T10:45|LA8SR2SI6_H_01|La8Sr2Si6O26_750K|TOF #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:45|LA8SR2SI6_phase1|La8Sr2Si6O26_750K|| ? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.2400E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.3003E-04 #6(sig-1) = 48.465 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 International_Tables_Vol_C #SI 0.4149 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #SR 0.7020 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0187 #_pd_proc_ls_prof_wR_factor 0.0280 #_pd_proc_ls_prof_wR_expected 0.0249 #_refine_ls_R_Fsqd_factor 0.04388 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 1.53742 2: 3.273270E-02 3: -3.351890E-04 4: 2.296600E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:45:18 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 153.00 #---- raw/calc data loop ----- #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:45|LA8SR2SI6_phase1|La8Sr2Si6O26_750K|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.3452E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.9293E-04 #6(sig-1) = 95.984 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #SR 0.7020 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0192 #_pd_proc_ls_prof_wR_factor 0.0269 #_pd_proc_ls_prof_wR_expected 0.0249 #_refine_ls_R_Fsqd_factor 0.05012 #_pd_proc_ls_background_function #; #GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 1.77896 2: 3.337310E-02 3: -3.531670E-04 4: 2.490140E-06 #; #_exptl_absorpt_process_details #; #GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:45:18 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed -153.00 #---- raw/calc data loop ----- data_La933Si6_773K_overall _database_code_depnum_ccdc_archive 'CCDC 265797' _pd_block_id 2005-03-07T16:11|La933Si6_773K|M.A.G._Aranda|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2005-03-07T16:11 _audit_author_name 'M.A.G. Aranda' _audit_update_record ; 2005-03-07T16:11 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 87 _refine_ls_goodness_of_fit_all 1.95 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2005-03-07T16:11|La933Si6_773K_phase1|M.A.G._Aranda|| 2005-03-07T16:11|La933Si6_773K_phase2|M.A.G._Aranda|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2005-03-07T16:11|La933Si6_773K_H_01|M.A.G._Aranda|hrpt_npd # Information for phase 1 #data_La933Si6_773K_phase_1 #_pd_block_id #2005-03-07T16:11|La933Si6_773K_phase1|M.A.G._Aranda|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2005-03-07T16:11|La933Si6_773K_H_01|M.A.G._Aranda|hrpt_npd #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/Rietveld/Laura_Rietveld/Sinq_Dic2003/LaSiO/LaSiO_RT/LA933S' _cell_length_a 9.77167(28) _cell_length_b 9.77167 _cell_length_c 7.21223(21) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 596.40027 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23028(28) -0.01302(33) 0.25 1.0 Uani 0.01139 6 LA La2 0.3333 0.6667 -0.0010(6) 0.841 Uani 0.01897 4 SI SI 0.4002(6) 0.3709(6) 0.25 1.0 Uani 0.01104 6 O O1 0.3228(5) 0.4834(5) 0.25 1.0 Uani 0.03133 6 O O2 0.5923(4) 0.4712(5) 0.25 1.0 Uani 0.02269 6 O O3 0.34242(32) 0.25520(30) 0.07072(27) 1.0 Uani 0.03432 12 O O4 0.0 0.0 0.25 0.946(13) Uani 0.03604 2 O O5 0.01(4) 0.23(4) 0.62(4) 0.0089(22) Uiso 0.03 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0161(15) 0.0050(13) 0.0 0.0093(14) 0.0 0.0070(9) La2 0.0125(13) 0.0063(6) 0.0 0.0125(13) 0.0 0.0319(22) SI 0.0095(26) 0.0067(24) 0.0 0.0071(23) 0.0 0.0199(24) O1 0.0410(28) 0.0307(29) 0.0 0.035(4) 0.0 0.0333(27) O2 0.0173(22) 0.0049(26) 0.0 0.0124(23) 0.0 0.0351(27) O3 0.0656(24) 0.0214(17) -0.0197(15) 0.0187(16) -0.0113(10) 0.0191(15) O4 0.0176(25) 0.0088(13) 0.0 0.0176(25) 0.0 0.073(7) loop_ _atom_type_symbol _atom_type_number_in_cell LA 9.364 SI 6.0 O 26.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.56 O4.33 Si' _chemical_formula_weight 314.21 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.012(4) . 3_555 N La1 La1 4.012(4) . 5_555 N La1 La2 4.1517(30) . 1_545 N La1 La2 4.1523(30) . -2_556 N La1 SI 3.256(6) . 1_555 N La1 SI 3.339(6) . 5_555 N La1 O1 2.751(6) . 5_555 N La1 O2 2.531(4) . 3_655 N La1 O3 2.6211(34) . 1_555 N La1 O3 2.4722(22) . 6_555 N La1 O3 2.4722(22) . -3_555 N La1 O3 2.6211(34) . -4_556 N La1 O4 2.3165(22) . 1_555 N La1 O5 2.46(33) . 4_554 N La1 O5 2.65(26) . 5_555 N La1 O5 2.45(30) . 6_554 N La1 O5 2.46(33) . -1_556 N La1 O5 2.65(26) . -2_556 N La1 O5 2.45(30) . -3_556 N La2 La1 4.1517(30) . 1_565 N La2 La1 4.1523(30) . 3_555 N La2 La1 4.1526(30) . 5_665 N La2 La2 3.591(9) . -2_565 N La2 La2 3.621(9) . -2_566 N La2 SI 3.331(5) . 2_554 N La2 SI 3.331(5) . 4_664 N La2 SI 3.331(5) . 6_564 N La2 O1 2.513(4) . 1_555 N La2 O1 2.512(4) . 3_665 N La2 O1 2.512(4) . 5_565 N La2 O2 2.558(4) . 2_554 N La2 O2 2.559(4) . 4_664 N La2 O2 2.558(4) . 6_564 N La2 O3 2.9082(28) . -1_665 N La2 O3 2.9073(28) . -3_565 N La2 O3 2.9079(28) . -5_555 N SI La1 3.256(6) . 1_555 N SI La1 3.339(6) . 3_555 N SI La2 3.331(5) . 2_655 N SI La2 3.331(5) . -1_665 N SI O1 1.616(5) . 1_555 N SI O2 1.627(5) . 1_555 N SI O3 1.622(4) . 1_555 N SI O3 1.622(4) . -4_556 N SI O5 1.83(28) . 6_554 N SI O5 1.83(28) . -3_556 N O1 La1 2.751(6) . 3_555 N O1 La2 2.513(4) . 1_555 N O1 La2 2.512(4) . -2_566 N O1 SI 1.616(5) . 1_555 N O2 La1 2.531(4) . 5_665 N O2 La2 2.558(4) . 2_655 N O2 La2 2.559(4) . -1_665 N O2 SI 1.627(5) . 1_555 N O3 La1 2.6211(34) . 1_555 N O3 La1 2.4722(22) . 2_554 N O3 La2 2.9082(28) . -1_665 N O3 SI 1.622(4) . 1_555 N O3 O5 1.01(32) . 6_554 N O4 La1 2.3165(22) . 1_555 N O4 La1 2.3165(22) . 3_555 N O4 La1 2.3165(22) . 5_555 N O5 La1 2.45(30) . 2_555 N O5 La1 2.65(26) . 3_555 N O5 La1 2.46(33) . 4_555 N O5 SI 1.83(28) . 2_555 N O5 O3 1.01(32) . 2_555 N O5 O5 1.9(5) . -4_557 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 La1 O2 99.05(14) 5_555 . 3_655 N O1 La1 O3 148.23(6) 5_555 . 1_555 N O1 La1 O3 71.56(8) 5_555 . 6_555 N O1 La1 O3 71.56(8) 5_555 . -3_555 N O1 La1 O3 148.23(6) 5_555 . -4_556 N O1 La1 O4 110.34(12) 5_555 . 1_555 N O1 La1 O5 56(6) 5_555 . 4_554 N O1 La1 O5 91(7) 5_555 . 5_555 N O1 La1 O5 154(6) 5_555 . 6_554 N O1 La1 O5 56(6) 5_555 . -1_556 N O1 La1 O5 91(7) 5_555 . -2_556 N O1 La1 O5 154(6) 5_555 . -3_556 N O2 La1 O3 71.62(12) 3_655 . 1_555 N O2 La1 O3 83.97(9) 3_655 . 6_555 N O2 La1 O3 83.97(9) 3_655 . -3_555 N O2 La1 O3 71.62(12) 3_655 . -4_556 N O2 La1 O4 150.61(16) 3_655 . 1_555 N O2 La1 O5 144(6) 3_655 . 4_554 N O2 La1 O5 92(6) 3_655 . 5_555 N O2 La1 O5 93(7) 3_655 . 6_554 N O2 La1 O5 144(6) 3_655 . -1_556 N O2 La1 O5 92(6) 3_655 . -2_556 N O2 La1 O5 93(7) 3_655 . -3_556 N O3 La1 O3 134.55(12) 1_555 . 6_555 N O3 La1 O3 77.20(5) 1_555 . -3_555 N O3 La1 O3 59.12(11) 1_555 . -4_556 N O3 La1 O4 82.93(9) 1_555 . 1_555 N O3 La1 O5 115(6) 1_555 . 4_554 N O3 La1 O5 119(7) 1_555 . 5_555 N O3 La1 O5 23(7) 1_555 . 6_554 N O3 La1 O5 143(6) 1_555 . -1_556 N O3 La1 O5 60(7) 1_555 . -2_556 N O3 La1 O5 57(6) 1_555 . -3_556 N O3 La1 O3 138.66(16) 6_555 . -3_555 N O3 La1 O3 77.20(5) 6_555 . -4_556 N O3 La1 O4 104.89(9) 6_555 . 1_555 N O3 La1 O5 108(6) 6_555 . 4_554 N O3 La1 O5 22(7) 6_555 . 5_555 N O3 La1 O5 133(6) 6_555 . 6_554 N O3 La1 O5 65(6) 6_555 . -1_556 N O3 La1 O5 161(7) 6_555 . -2_556 N O3 La1 O5 87(6) 6_555 . -3_556 N O3 La1 O3 134.55(12) -3_555 . -4_556 N O3 La1 O4 104.89(9) -3_555 . 1_555 N O3 La1 O5 65(6) -3_555 . 4_554 N O3 La1 O5 161(7) -3_555 . 5_555 N O3 La1 O5 87(6) -3_555 . 6_554 N O3 La1 O5 108(6) -3_555 . -1_556 N O3 La1 O5 22(7) -3_555 . -2_556 N O3 La1 O5 133(6) -3_555 . -3_556 N O3 La1 O4 82.93(9) -4_556 . 1_555 N O3 La1 O5 143(6) -4_556 . 4_554 N O3 La1 O5 60(7) -4_556 . 5_555 N O3 La1 O5 57(6) -4_556 . 6_554 N O3 La1 O5 115(6) -4_556 . -1_556 N O3 La1 O5 119(7) -4_556 . -2_556 N O3 La1 O5 23(7) -4_556 . -3_556 N O4 La1 O5 60(6) 1_555 . 4_554 N O4 La1 O5 88(6) 1_555 . 5_555 N O4 La1 O5 61(8) 1_555 . 6_554 N O4 La1 O5 60(6) 1_555 . -1_556 N O4 La1 O5 88(6) 1_555 . -2_556 N O4 La1 O5 61(8) 1_555 . -3_556 N O5 La1 O5 111(10) 4_554 . 5_555 N O5 La1 O5 102(13) 4_554 . 6_554 N O5 La1 O5 46(13) 4_554 . -1_556 N O5 La1 O5 66(8) 4_554 . -2_556 N O5 La1 O5 121(11) 4_554 . -3_556 N O5 La1 O5 112(11) 5_555 . 6_554 N O5 La1 O5 66(8) 5_555 . -1_556 N O5 La1 O5 175(12) 5_555 . -2_556 N O5 La1 O5 66(8) 5_555 . -3_556 N O5 La1 O5 121(11) 6_554 . -1_556 N O5 La1 O5 66(8) 6_554 . -2_556 N O5 La1 O5 46(13) 6_554 . -3_556 N O5 La1 O5 111(10) -1_556 . -2_556 N O5 La1 O5 102(13) -1_556 . -3_556 N O5 La1 O5 112(11) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 136.09(10) -2_565 . 1_555 N La2 La2 O1 136.10(10) -2_565 . 3_665 N La2 La2 O1 136.13(10) -2_565 . 5_565 N La2 La2 O2 45.43(10) -2_565 . 2_554 N La2 La2 O2 45.42(10) -2_565 . 4_664 N La2 La2 O2 45.42(10) -2_565 . 6_564 N La2 La2 O1 43.89(10) -2_566 . 1_555 N La2 La2 O1 43.88(10) -2_566 . 3_665 N La2 La2 O1 43.90(10) -2_566 . 5_565 N La2 La2 O2 134.60(10) -2_566 . 2_554 N La2 La2 O2 134.56(10) -2_566 . 4_664 N La2 La2 O2 134.58(10) -2_566 . 6_564 N O1 La2 O1 73.79(15) 1_555 . 3_665 N O1 La2 O1 73.80(15) 1_555 . 5_565 N O1 La2 O2 124.40(11) 1_555 . 2_554 N O1 La2 O2 92.94(8) 1_555 . 4_664 N O1 La2 O2 154.24(12) 1_555 . 6_564 N O1 La2 O1 73.81(15) 3_665 . 5_565 N O1 La2 O2 154.29(12) 3_665 . 2_554 N O1 La2 O2 124.38(11) 3_665 . 4_664 N O1 La2 O2 92.96(8) 3_665 . 6_564 N O1 La2 O2 92.97(8) 5_565 . 2_554 N O1 La2 O2 154.26(12) 5_565 . 4_664 N O1 La2 O2 124.42(11) 5_565 . 6_564 N O2 La2 O2 76.18(16) 2_554 . 4_664 N O2 La2 O2 76.18(16) 2_554 . 6_564 N O2 La2 O2 76.17(16) 4_664 . 6_564 N O1 SI O2 112.4(4) 1_555 . 1_555 N O1 SI O3 110.86(22) 1_555 . 1_555 N O1 SI O3 110.86(22) 1_555 . -4_556 N O1 SI O5 91(11) 1_555 . 6_554 N O1 SI O5 91(11) 1_555 . -3_556 N O2 SI O3 108.33(24) 1_555 . 1_555 N O2 SI O3 108.33(24) 1_555 . -4_556 N O2 SI O5 142(10) 1_555 . 6_554 N O2 SI O5 142(10) 1_555 . -3_556 N O3 SI O3 105.74(33) 1_555 . -4_556 N O3 SI O5 33(10) 1_555 . 6_554 N O3 SI O5 90(8) 1_555 . -3_556 N O3 SI O5 90(8) -4_556 . 6_554 N O3 SI O5 33(10) -4_556 . -3_556 N O5 SI O5 63(17) 6_554 . -3_556 N La1 O1 La2 104.07(12) 3_555 . 1_555 N La1 O1 La2 104.09(12) 3_555 . -2_566 N La1 O1 SI 96.28(26) 3_555 . 1_555 N La2 O1 La2 92.21(19) 1_555 . -2_566 N La2 O1 SI 128.23(13) 1_555 . 1_555 N La2 O1 SI 128.22(13) -2_566 . 1_555 N La1 O2 La2 115.06(11) 5_665 . 2_655 N La1 O2 La2 115.05(11) 5_665 . -1_665 N La1 O2 SI 124.79(32) 5_665 . 1_555 N La2 O2 La2 89.15(21) 2_655 . -1_665 N La2 O2 SI 103.22(19) 2_655 . 1_555 N La2 O2 SI 103.23(19) -1_665 . 1_555 N La1 O3 La1 114.57(14) 1_555 . 2_554 N La1 O3 SI 97.44(17) 1_555 . 1_555 N La1 O3 O5 69(17) 1_555 . 6_554 N La1 O3 SI 142.87(21) 2_554 . 1_555 N La1 O3 O5 89(15) 2_554 . 6_554 N SI O3 O5 85(15) 1_555 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O5 La1 114(11) 2_555 . 3_555 N La1 O5 La1 109(10) 2_555 . 4_555 N La1 O5 SI 98(13) 2_555 . 2_555 N La1 O5 O3 88(20) 2_555 . 2_555 N La1 O5 La1 114(12) 3_555 . 4_555 N La1 O5 SI 119(13) 3_555 . 2_555 N La1 O5 O3 69(14) 3_555 . 2_555 N La1 O5 SI 101(12) 4_555 . 2_555 N La1 O5 O3 158(23) 4_555 . 2_555 N SI O5 O3 62(14) 2_555 . 2_555 N # Powder diffraction data for histogram 1 #data_La933Si6_773K_p_01 #_pd_block_id #2005-03-07T16:11|La933Si6_773K_H_01|M.A.G._Aranda|hrpt_npd # #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2005-03-07T16:11|La933Si6_773K_phase1|M.A.G._Aranda|| 56.99 #; #CW Profile function number 2 with 18 terms #Profile coefficients for Simpson's rule integration of pseudovoigt function #C.J. Howard (1982). J. Appl. Cryst.,15,615-620. #P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 235.369 #2(GV) = -667.810 #3(GW) = 638.091 #4(LX) = 0.000 #5(LY) = 7.293 #6(trns) = 0.000 #7(asym) = -0.6645 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 International_Tables_Vol_C #SI 0.4149 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #FE 0.9450 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_diffrn_radiation_wavelength 1.886 #_pd_proc_ls_prof_R_factor 0.0155 #_pd_proc_ls_prof_wR_factor 0.0207 #_pd_proc_ls_prof_wR_expected 0.0110 #_refine_ls_R_Fsqd_factor 0.25140 #_pd_proc_ls_background_function #; GSAS Background function number 7 with 36 terms. #Linear interpolation #1: 4552.68 2: 4249.89 3: 4352.76 4: 4341.62 #5: 4630.36 6: 4719.37 7: 4618.06 8: 5401.33 #9: 5144.56 10: 5572.65 11: 6505.57 12: 7394.30 #13: 6286.75 14: 7983.57 15: 5874.13 16: 5837.06 #17: 5848.88 18: 6170.19 19: 6365.00 20: 6801.28 #21: 6958.93 22: 7458.33 23: 7391.74 24: 7484.52 #25: 7635.89 26: 7764.68 27: 8144.31 28: 9492.20 #29: 7622.32 30: 7940.30 31: 7720.59 32: 7477.60 #33: 7490.74 34: 7736.11 35: 7381.73 36: 7702.16 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2005-03-07T16:11:30 #_pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- #_pd_meas_2theta_range_min 4.0 #_pd_meas_2theta_range_max 164.8 #_pd_meas_2theta_range_inc 0.1 #_pd_proc_2theta_range_min 3.9915 #_pd_proc_2theta_range_max 164.7915 #_pd_proc_2theta_range_inc 0.1 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# data_LA9.33SI3GE3_675K_overall _database_code_depnum_ccdc_archive 'CCDC 265798' _pd_block_id 2004-06-11T10:12|LA9.33SI3GE3_675K|La9.33Si3Ge3O26|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2004-06-11T10:12 _audit_author_name La9.33Si3Ge3O26 _audit_update_record ; 2004-06-11T10:12 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 62 _refine_ls_goodness_of_fit_all 1.98 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0158 _pd_proc_ls_prof_wR_factor 0.0230 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2004-06-11T10:12|LA9.33SI3GE3_675K_phase1|La9.33Si3Ge3O26|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2004-06-11T10:12|LA9.33SI3GE3_675K_H_01|La9.33Si3Ge3O26|TOF_675k 2004-06-11T10:12|LA9.33SI3GE3_675K_H_02|La9.33Si3Ge3O26|TOF_675K # Information for phase 1 #data_LA9.33SI3GE3_675K_phase_1 #_pd_block_id #2004-06-11T10:12|LA9.33SI3GE3_675K_phase1|La9.33Si3Ge3O26|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2004-06-11T10:12|LA9.33SI3GE3_675K_H_01|La9.33Si3Ge3O26|TOF_675k #2004-06-11T10:12|LA9.33SI3GE3_675K_H_02|La9.33Si3Ge3O26|TOF_675K #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP' _cell_length_a 9.8527(17) _cell_length_b 9.8527 _cell_length_c 7.2714(13) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 611.30286 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23126(19) -0.01083(23) 0.25 1.0 Uani 0.01259 6 LA La2 0.3333 0.6667 0.0004(4) 0.833 Uani 0.01483 4 SI SI 0.40138(26) 0.37318(21) 0.25 0.5 Uani 0.00909 6 O O1 0.32071(33) 0.48945(34) 0.25 1.0 Uani 0.02708 6 O O2 0.59859(25) 0.47477(27) 0.25 1.0 Uani 0.02396 6 O O3 0.34458(32) 0.25478(25) 0.06522(22) 1.0 Uani 0.03456 12 O O4 0.0 0.0 0.25 0.828(14) Uani 0.02317 2 O O5 0.007(10) 0.241(9) 0.613(8) 0.0287(24) Uiso 0.03 12 GE Ge 0.40138(26) 0.37318(21) 0.25 0.5 Uani 0.00909 6 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0077(8) -0.0008(6) 0.0 0.0113(8) 0.0 0.0113(6) La2 0.0146(7) 0.00732(34) 0.0 0.0146(7) 0.0 0.0152(13) SI 0.0127(9) 0.0046(9) 0.0 0.0044(10) 0.0 0.0107(8) O1 0.0541(20) 0.0380(17) 0.0 0.0269(17) 0.0 0.0239(14) O2 0.0049(10) -0.0046(8) 0.0 -0.0031(8) 0.0 0.0633(22) O3 0.0728(17) 0.0224(10) -0.0297(8) 0.0224(9) -0.0100(6) 0.0066(6) O4 0.0031(13) 0.0015(6) 0.0 0.0031(13) 0.0 0.063(5) Ge 0.0127(9) 0.0046(9) 0.0 0.0044(10) 0.0 0.0107(8) loop_ _atom_type_symbol _atom_type_number_in_cell LA 9.332 SI 3.0 O 26.0 GE 3.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge0.50 La1.56 O4.33 Si0.50' _chemical_formula_weight 335.71 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0421(27) . 3_555 N La1 La1 4.0421(27) . 5_555 N La1 SI 3.2837(29) . 1_555 N La1 SI 3.3920(28) . 5_555 N La1 O1 2.797(4) . 5_555 N La1 O2 2.5113(26) . 3_655 N La1 O3 2.6417(28) . 1_555 N La1 O3 2.4684(15) . 6_555 N La1 O3 2.4684(15) . -3_555 N La1 O3 2.6417(28) . -4_556 N La1 O4 2.3337(15) . 1_555 N La1 O5 2.51(8) . 4_554 N La1 O5 2.64(6) . 5_555 N La1 O5 2.57(8) . 6_554 N La1 O5 2.51(8) . -1_556 N La1 O5 2.64(6) . -2_556 N La1 O5 2.57(8) . -3_556 N La1 Ge 3.2837(29) . 1_555 N La1 Ge 3.3920(28) . 5_555 N La2 La2 3.641(5) . -2_565 N La2 La2 3.631(5) . -2_566 N La2 SI 3.3653(22) . 2_554 N La2 SI 3.3658(22) . 4_664 N La2 SI 3.3650(22) . 6_564 N La2 O1 2.4787(25) . 1_555 N La2 O1 2.4784(25) . 3_665 N La2 O1 2.4780(25) . 5_565 N La2 O2 2.5766(25) . 2_554 N La2 O2 2.5773(25) . 4_664 N La2 O2 2.5768(25) . 6_564 N La2 O3 2.9058(29) . -1_665 N La2 O3 2.9048(29) . -3_565 N La2 O3 2.9055(29) . -5_555 N La2 Ge 3.3653(22) . 2_554 N La2 Ge 3.3658(22) . 4_664 N La2 Ge 3.3650(22) . 6_564 N SI La1 3.2837(29) . 1_555 N SI La1 3.3920(28) . 3_555 N SI La2 3.3650(22) . 2_655 N SI La2 3.3658(22) . -1_665 N SI O1 1.6896(25) . 1_555 N SI O2 1.6830(31) . 1_555 N SI O3 1.6812(18) . 1_555 N SI O3 1.6812(18) . -4_556 N SI O5 1.79(7) . 6_554 N SI O5 1.79(7) . -3_556 N O1 La1 2.797(4) . 3_555 N O1 La2 2.4787(25) . 1_555 N O1 La2 2.4784(25) . -2_566 N O1 SI 1.6896(25) . 1_555 N O1 Ge 1.6896(25) . 1_555 N O2 La1 2.5113(26) . 5_665 N O2 La2 2.5768(25) . 2_655 N O2 La2 2.5773(25) . -1_665 N O2 SI 1.6830(31) . 1_555 N O2 Ge 1.6830(31) . 1_555 N O3 La1 2.6417(28) . 1_555 N O3 La1 2.4684(15) . 2_554 N O3 La2 2.9058(29) . -1_665 N O3 SI 1.6812(18) . 1_555 N O3 O5 1.00(8) . 6_554 N O3 Ge 1.6812(18) . 1_555 N O4 La1 2.3337(15) . 1_555 N O4 La1 2.3337(15) . 3_555 N O4 La1 2.3337(15) . 5_555 N O5 La1 2.57(8) . 2_555 N O5 La1 2.64(6) . 3_555 N O5 La1 2.51(8) . 4_555 N O5 SI 1.79(7) . 2_555 N O5 O3 1.00(8) . 2_555 N O5 O5 1.99(12) . -4_557 N O5 Ge 1.79(7) . 2_555 N Ge La1 3.2837(29) . 1_555 N Ge La1 3.3920(28) . 3_555 N Ge La2 3.3650(22) . 2_655 N Ge La2 3.3658(22) . -1_665 N Ge O1 1.6896(25) . 1_555 N Ge O2 1.6830(31) . 1_555 N Ge O3 1.6812(18) . 1_555 N Ge O3 1.6812(18) . -4_556 N Ge O5 1.79(7) . 6_554 N Ge O5 1.79(7) . -3_556 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 La1 O3 70.86(8) 3_655 . 1_555 N O2 La1 O3 84.33(6) 3_655 . 6_555 N O2 La1 O3 84.33(6) 3_655 . -3_555 N O2 La1 O3 70.86(8) 3_655 . -4_556 N O2 La1 O4 150.51(10) 3_655 . 1_555 N O2 La1 O5 141.7(16) 3_655 . 4_554 N O2 La1 O5 89.4(16) 3_655 . 5_555 N O2 La1 O5 90.7(17) 3_655 . 6_554 N O2 La1 O5 141.7(16) 3_655 . -1_556 N O2 La1 O5 89.4(16) 3_655 . -2_556 N O2 La1 O5 90.7(17) 3_655 . -3_556 N O3 La1 O3 136.45(10) 1_555 . 6_555 N O3 La1 O3 77.30(4) 1_555 . -3_555 N O3 La1 O3 61.14(8) 1_555 . -4_556 N O3 La1 O4 83.88(7) 1_555 . 1_555 N O3 La1 O5 115.8(14) 1_555 . 4_554 N O3 La1 O5 119.8(18) 1_555 . 5_555 N O3 La1 O5 22.0(17) 1_555 . 6_554 N O3 La1 O5 146.9(17) 1_555 . -1_556 N O3 La1 O5 58.7(18) 1_555 . -2_556 N O3 La1 O5 57.8(14) 1_555 . -3_556 N O3 La1 O3 136.43(15) 6_555 . -3_555 N O3 La1 O3 77.30(4) 6_555 . -4_556 N O3 La1 O4 105.19(7) 6_555 . 1_555 N O3 La1 O5 106.0(13) 6_555 . 4_554 N O3 La1 O5 22.2(17) 6_555 . 5_555 N O3 La1 O5 133.7(15) 6_555 . 6_554 N O3 La1 O5 62.6(14) 6_555 . -1_556 N O3 La1 O5 158.6(17) 6_555 . -2_556 N O3 La1 O5 88.3(15) 6_555 . -3_556 N O3 La1 O3 136.45(10) -3_555 . -4_556 N O3 La1 O4 105.19(7) -3_555 . 1_555 N O3 La1 O5 62.6(14) -3_555 . 4_554 N O3 La1 O5 158.6(17) -3_555 . 5_555 N O3 La1 O5 88.3(15) -3_555 . 6_554 N O3 La1 O5 106.0(13) -3_555 . -1_556 N O3 La1 O5 22.2(17) -3_555 . -2_556 N O3 La1 O5 133.7(15) -3_555 . -3_556 N O3 La1 O4 83.88(7) -4_556 . 1_555 N O3 La1 O5 146.9(17) -4_556 . 4_554 N O3 La1 O5 58.7(18) -4_556 . 5_555 N O3 La1 O5 57.8(14) -4_556 . 6_554 N O3 La1 O5 115.8(14) -4_556 . -1_556 N O3 La1 O5 119.8(18) -4_556 . -2_556 N O3 La1 O5 22.0(17) -4_556 . -3_556 N O4 La1 O5 63.3(17) 1_555 . 4_554 N O4 La1 O5 90.2(16) 1_555 . 5_555 N O4 La1 O5 62.4(17) 1_555 . 6_554 N O4 La1 O5 63.3(17) 1_555 . -1_556 N O4 La1 O5 90.2(16) 1_555 . -2_556 N O4 La1 O5 62.4(17) 1_555 . -3_556 N O5 La1 O5 114.2(24) 4_554 . 5_555 N O5 La1 O5 106.0(29) 4_554 . 6_554 N O5 La1 O5 46.7(26) 4_554 . -1_556 N O5 La1 O5 67.5(19) 4_554 . -2_556 N O5 La1 O5 125.7(27) 4_554 . -3_556 N O5 La1 O5 112.2(27) 5_555 . 6_554 N O5 La1 O5 67.5(19) 5_555 . -1_556 N O5 La1 O5 178(4) 5_555 . -2_556 N O5 La1 O5 66.6(17) 5_555 . -3_556 N O5 La1 O5 125.7(27) 6_554 . -1_556 N O5 La1 O5 66.6(17) 6_554 . -2_556 N O5 La1 O5 45.6(29) 6_554 . -3_556 N O5 La1 O5 114.2(24) -1_556 . -2_556 N O5 La1 O5 106.0(29) -1_556 . -3_556 N O5 La1 O5 112.2(27) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 137.08(6) -2_565 . 1_555 N La2 La2 O1 137.08(6) -2_565 . 3_665 N La2 La2 O1 137.12(6) -2_565 . 5_565 N La2 La2 O2 45.06(6) -2_565 . 2_554 N La2 La2 O2 45.05(6) -2_565 . 4_664 N La2 La2 O2 45.05(6) -2_565 . 6_564 N La2 La2 O1 42.91(6) -2_566 . 1_555 N La2 La2 O1 42.90(6) -2_566 . 3_665 N La2 La2 O1 42.91(6) -2_566 . 5_565 N La2 La2 O2 134.97(6) -2_566 . 2_554 N La2 La2 O2 134.93(6) -2_566 . 4_664 N La2 La2 O2 134.95(6) -2_566 . 6_564 N O1 La2 O1 72.25(9) 1_555 . 3_665 N O1 La2 O1 72.26(9) 1_555 . 5_565 N O1 La2 O2 125.63(7) 1_555 . 2_554 N O1 La2 O2 94.08(5) 1_555 . 4_664 N O1 La2 O2 153.92(7) 1_555 . 6_564 N O1 La2 O1 72.26(9) 3_665 . 5_565 N O1 La2 O2 153.97(7) 3_665 . 2_554 N O1 La2 O2 125.61(7) 3_665 . 4_664 N O1 La2 O2 94.10(5) 3_665 . 6_564 N O1 La2 O2 94.11(5) 5_565 . 2_554 N O1 La2 O2 153.94(7) 5_565 . 4_664 N O1 La2 O2 125.65(7) 5_565 . 6_564 N O2 La2 O2 75.60(10) 2_554 . 4_664 N O2 La2 O2 75.61(10) 2_554 . 6_564 N O2 La2 O2 75.60(10) 4_664 . 6_564 N O1 SI O2 113.04(17) 1_555 . 1_555 N O1 SI O3 111.36(11) 1_555 . 1_555 N O1 SI O3 111.36(11) 1_555 . -4_556 N O1 SI O5 89.0(27) 1_555 . 6_554 N O1 SI O5 89.0(27) 1_555 . -3_556 N O2 SI O3 107.31(13) 1_555 . 1_555 N O2 SI O3 107.31(13) 1_555 . -4_556 N O2 SI O5 140.4(25) 1_555 . 6_554 N O2 SI O5 140.4(25) 1_555 . -3_556 N O3 SI O3 106.10(17) 1_555 . -4_556 N O3 SI O5 33.2(25) 1_555 . 6_554 N O3 SI O5 93.2(21) 1_555 . -3_556 N O3 SI O5 93.2(21) -4_556 . 6_554 N O3 SI O5 33.2(25) -4_556 . -3_556 N O5 SI O5 68(4) 6_554 . -3_556 N La2 O1 La2 94.18(11) 1_555 . -2_566 N La2 O1 SI 127.08(7) 1_555 . 1_555 N La2 O1 Ge 127.08(7) 1_555 . 1_555 N La2 O1 SI 127.06(7) -2_566 . 1_555 N La2 O1 Ge 127.06(7) -2_566 . 1_555 N SI O1 Ge 0.0 1_555 . 1_555 N La1 O2 La2 116.25(7) 5_665 . 2_655 N La1 O2 La2 116.24(7) 5_665 . -1_665 N La1 O2 SI 123.78(15) 5_665 . 1_555 N La1 O2 Ge 123.78(15) 5_665 . 1_555 N La2 O2 La2 89.89(12) 2_655 . -1_665 N La2 O2 SI 102.32(8) 2_655 . 1_555 N La2 O2 Ge 102.32(8) 2_655 . 1_555 N La2 O2 SI 102.34(8) -1_665 . 1_555 N La2 O2 Ge 102.34(8) -1_665 . 1_555 N SI O2 Ge 0.0 1_555 . 1_555 N La1 O3 La1 115.40(10) 1_555 . 2_554 N La1 O3 SI 96.32(9) 1_555 . 1_555 N La1 O3 O5 75(4) 1_555 . 6_554 N La1 O3 Ge 96.32(9) 1_555 . 1_555 N La1 O3 SI 141.80(12) 2_554 . 1_555 N La1 O3 O5 88.6(32) 2_554 . 6_554 N La1 O3 Ge 141.80(12) 2_554 . 1_555 N SI O3 O5 79(4) 1_555 . 6_554 N SI O3 Ge 0.0 1_555 . 1_555 N O5 O3 Ge 79(4) 6_554 . 1_555 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O5 La1 112.0(29) 2_555 . 3_555 N La1 O5 La1 105.3(25) 2_555 . 4_555 N La1 O5 SI 96.1(27) 2_555 . 2_555 N La1 O5 O3 83(5) 2_555 . 2_555 N La1 O5 Ge 96.1(27) 2_555 . 2_555 N La1 O5 La1 113.9(25) 3_555 . 4_555 N La1 O5 SI 124.1(34) 3_555 . 2_555 N La1 O5 O3 69.2(32) 3_555 . 2_555 N La1 O5 Ge 124.1(34) 3_555 . 2_555 N La1 O5 SI 102.8(33) 4_555 . 2_555 N La1 O5 O3 168(6) 4_555 . 2_555 N La1 O5 Ge 102.8(33) 4_555 . 2_555 N SI O5 O3 68(4) 2_555 . 2_555 N SI O5 Ge 0.0 2_555 . 2_555 N O3 O5 Ge 68(4) 2_555 . 2_555 N O1 Ge O2 113.04(17) 1_555 . 1_555 N O1 Ge O3 111.36(11) 1_555 . 1_555 N O1 Ge O3 111.36(11) 1_555 . -4_556 N O1 Ge O5 89.0(27) 1_555 . 6_554 N O1 Ge O5 89.0(27) 1_555 . -3_556 N O2 Ge O3 107.31(13) 1_555 . 1_555 N O2 Ge O3 107.31(13) 1_555 . -4_556 N O2 Ge O5 140.4(25) 1_555 . 6_554 N O2 Ge O5 140.4(25) 1_555 . -3_556 N O3 Ge O3 106.10(17) 1_555 . -4_556 N O3 Ge O5 33.2(25) 1_555 . 6_554 N O3 Ge O5 93.2(21) 1_555 . -3_556 N O3 Ge O5 93.2(21) -4_556 . 6_554 N O3 Ge O5 33.2(25) -4_556 . -3_556 N O5 Ge O5 68(4) 6_554 . -3_556 N # Powder diffraction data for histogram 1 #data_LA9.33SI3GE3_675K_p_01 #_pd_block_id #2004-06-11T10:12|LA9.33SI3GE3_675K_H_01|La9.33Si3Ge3O26|TOF_675k #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:12|LA9.33SI3GE3_675K_phase1|La9.33Si3Ge3O26|| ? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.0503E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.3003E-04 #6(sig-1) = 263.731 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 International_Tables_Vol_C #SI 0.4149 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #GE 0.8185 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0161 #_pd_proc_ls_prof_wR_factor 0.0251 #_pd_proc_ls_prof_wR_expected 0.0117 #_refine_ls_R_Fsqd_factor 0.09963 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 3.32417 2: 4.578120E-02 3: -5.435110E-04 4: 3.796270E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:12:19 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 153.00 #---- raw/calc data loop ----- #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:12|LA9.33SI3GE3_675K_phase1|La9.33Si3Ge3O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.0144E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.9293E-04 #6(sig-1) = 328.735 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #GE 0.8185 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0154 #_pd_proc_ls_prof_wR_factor 0.0206 #_pd_proc_ls_prof_wR_expected 0.0116 #_refine_ls_R_Fsqd_factor 0.09208 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 3.69069 2: 4.590550E-02 3: -5.421690E-04 4: 3.825430E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:12:19 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed -153.00 #---- raw/calc data loop ----- data_LA8SR2GE6_675K_overall _database_code_depnum_ccdc_archive 'CCDC 265799' _pd_block_id 2004-06-11T10:29|LA8SR2GE6_675K|La8Sr2Ge6O26_675K|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2004-06-11T10:29 _audit_author_name La8Sr2Ge6O26_675K _audit_update_record ; 2004-06-11T10:29 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 59 _refine_ls_goodness_of_fit_all 1.40 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0130 _pd_proc_ls_prof_wR_factor 0.0182 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2004-06-11T10:29|LA8SR2GE6_675K_phase1|La8Sr2Ge6O26_675K|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id ; 2004-06-11T10:29|LA8SR2GE6_675K_H_01|La8Sr2Ge6O26_675K|TOF_675k 2004-06-11T10:29|LA8SR2GE6_675K_H_02|La8Sr2Ge6O26_675K|TOF_675K ; # Information for phase 1 #data_LA8SR2GE6_675K_phase_1 #_pd_block_id #2004-06-11T10:29|LA8SR2GE6_675K_phase1|La8Sr2Ge6O26_675K|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #; #2004-06-11T10:29|LA8SR2GE6_675K_H_01|La8Sr2Ge6O26_675K|TOF_675k #2004-06-11T10:29|LA8SR2GE6_675K_H_02|La8Sr2Ge6O26_675K|TOF_675K #; #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP' _cell_length_a 9.9422(6) _cell_length_b 9.9422 _cell_length_c 7.3358(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 627.97675 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23068(11) -0.01001(14) 0.25 0.8 Uani 0.00825 6 LA La2 0.3333 0.6667 0.00057(19) 0.8 Uani 0.01442 4 GE Ge 0.40013(11) 0.37197(10) 0.25 1.0 Uani 0.00632 6 O O1 0.31505(19) 0.48835(19) 0.25 1.0 Uani 0.01789 6 O O2 0.60172(15) 0.47665(18) 0.25 1.0 Uani 0.01576 6 O O3 0.33934(16) 0.24827(14) 0.06215(12) 1.0 Uani 0.02382 12 O O4 0.0 0.0 0.25 0.969(9) Uani 0.01896 2 SR Sr1 0.23068(11) -0.01001(14) 0.25 0.2 Uani 0.00825 6 SR Sr2 0.33333 0.66667 0.00057(19) 0.2 Uani 0.01443 4 O O5 0.006 0.241 0.613 0.0052(16) Uiso 0.03 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0085(5) 0.00183(34) 0.0 0.0078(4) 0.0 0.00540(33) La2 0.0160(4) 0.00801(19) 0.0 0.0160(4) 0.0 0.0112(6) Ge 0.0067(4) 0.0038(4) 0.0 0.0055(5) 0.0 0.00777(33) O1 0.0330(10) 0.0252(9) 0.0 0.0183(9) 0.0 0.0189(7) O2 0.0033(6) 0.0003(6) 0.0 0.0066(6) 0.0 0.0345(9) O3 0.0478(8) 0.0226(5) -0.0206(4) 0.0213(5) -0.0136(4) 0.0095(4) O4 0.0096(8) 0.0031(4) 0.0 0.0096(8) 0.0 0.0355(18) Sr1 0.0085(5) 0.00183(34) 0.0 0.0078(4) 0.0 0.00540(33) Sr2 0.0160(4) 0.00801(19) 0.0 0.0160(4) 0.0 0.0112(6) loop_ _atom_type_symbol _atom_type_number_in_cell LA 8.0 GE 6.0 O 26.0 SR 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge La1.33 O4.33 Sr0.33' _chemical_formula_weight 356.33 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0614(16) . 3_555 N La1 La1 4.0614(16) . 5_555 N La1 Ge 3.2959(15) . 1_555 N La1 Ge 3.4184(16) . 5_555 N La1 O1 2.7916(21) . 5_555 N La1 O2 2.5224(17) . 3_655 N La1 O3 2.6241(17) . 1_555 N La1 O3 2.4626(9) . 6_555 N La1 O3 2.4626(9) . -3_555 N La1 O3 2.6241(17) . -4_556 N La1 O4 2.3448(9) . 1_555 N La1 Sr1 4.3533(5) . 2_554 N La1 Sr1 4.3533(5) . 2_555 N La1 Sr1 4.0614(16) . 3_555 N La1 Sr1 4.0614(16) . 5_555 N La1 Sr1 4.3533(5) . 6_554 N La1 Sr1 4.3533(5) . 6_555 N La1 Sr2 4.2431(12) . 1_545 N La1 Sr2 4.3616(12) . 2_655 N La1 Sr2 4.3616(12) . -1_665 N La1 Sr2 4.2431(12) . -2_556 N La1 O5 2.5333(11) . 4_554 N La1 O5 2.66320(16) . 5_555 N La1 O5 2.5893(11) . 6_554 N La1 O5 2.5333(11) . -1_556 N La1 O5 2.66320(16) . -2_556 N La1 O5 2.5893(11) . -3_556 N La2 La2 3.6763(28) . -2_565 N La2 La2 3.6595(28) . -2_566 N La2 Ge 3.4009(11) . 2_554 N La2 Ge 3.4014(11) . 4_664 N La2 Ge 3.4006(11) . 6_564 N La2 O1 2.4907(14) . 1_555 N La2 O1 2.4904(14) . 3_665 N La2 O1 2.4900(14) . 5_565 N La2 O2 2.5970(15) . 2_554 N La2 O2 2.5977(15) . 4_664 N La2 O2 2.5972(15) . 6_564 N La2 O3 2.9611(14) . -1_665 N La2 O3 2.9601(14) . -3_565 N La2 O3 2.9608(14) . -5_555 N La2 Sr1 4.2426(12) . 1_565 N La2 Sr1 4.3620(12) . 2_554 N La2 Sr1 4.2432(12) . 3_555 N La2 Sr1 4.3617(12) . 4_664 N La2 Sr1 4.2435(12) . 5_665 N La2 Sr1 4.3611(12) . 6_564 N La2 Sr2 0.00057 . 1_555 N La2 Sr2 3.6763(28) . -2_565 N La2 Sr2 3.6595(28) . -2_566 N Ge La1 3.2959(15) . 1_555 N Ge La1 3.4184(16) . 3_555 N Ge La2 3.4006(11) . 2_655 N Ge La2 3.4014(11) . -1_665 N Ge O1 1.7415(13) . 1_555 N Ge O2 1.7362(16) . 1_555 N Ge O3 1.7417(10) . 1_555 N Ge O3 1.7417(10) . -4_556 N Ge Sr1 3.2959(15) . 1_555 N Ge Sr1 3.4184(16) . 3_555 N Ge Sr1 3.7751(13) . 5_665 N Ge Sr2 3.7841(9) . 1_555 N Ge Sr2 3.4010(11) . 2_655 N Ge Sr2 3.4010(11) . -1_665 N Ge Sr2 3.7841(9) . -2_566 N Ge O5 1.7925(8) . 6_554 N Ge O5 1.7925(8) . -3_556 N O1 La1 2.7916(21) . 3_555 N O1 La2 2.4907(14) . 1_555 N O1 La2 2.4904(14) . -2_566 N O1 Ge 1.7415(13) . 1_555 N O1 Sr1 2.7916(21) . 3_555 N O1 Sr2 2.4904(14) . 1_555 N O1 Sr2 2.4904(14) . -2_566 N O2 La1 2.5224(17) . 5_665 N O2 La2 2.5972(15) . 2_655 N O2 La2 2.5977(15) . -1_665 N O2 Ge 1.7362(16) . 1_555 N O2 Sr1 2.5224(17) . 5_665 N O2 Sr2 2.5973(15) . 2_655 N O2 Sr2 2.5973(15) . -1_665 N O3 La1 2.6241(17) . 1_555 N O3 La1 2.4626(9) . 2_554 N O3 La2 2.9611(14) . -1_665 N O3 Ge 1.7417(10) . 1_555 N O3 Sr1 2.6241(17) . 1_555 N O3 Sr1 2.4626(9) . 2_554 N O3 Sr2 2.9607(14) . -1_665 N O3 O5 0.9917(13) . 6_554 N O4 La1 2.3448(9) . 1_555 N O4 La1 2.3448(9) . 3_555 N O4 La1 2.3448(9) . 5_555 N O4 Sr1 2.3448(9) . 1_555 N O4 Sr1 2.3448(9) . 3_555 N O4 Sr1 2.3448(9) . 5_555 N Sr1 La1 4.3533(5) . 2_554 N Sr1 La1 4.3533(5) . 2_555 N Sr1 La1 4.0614(16) . 3_555 N Sr1 La1 4.0614(16) . 5_555 N Sr1 La1 4.3533(5) . 6_554 N Sr1 La1 4.3533(5) . 6_555 N Sr1 La2 4.2426(12) . 1_545 N Sr1 La2 4.3611(12) . 2_655 N Sr1 La2 4.3617(12) . -1_665 N Sr1 La2 4.2432(12) . -2_556 N Sr1 Ge 3.2959(15) . 1_555 N Sr1 Ge 3.7751(13) . 3_655 N Sr1 Ge 3.4184(16) . 5_555 N Sr1 O1 2.7916(21) . 5_555 N Sr1 O2 2.5224(17) . 3_655 N Sr1 O3 2.6241(17) . 1_555 N Sr1 O3 2.4626(9) . 6_555 N Sr1 O3 2.4626(9) . -3_555 N Sr1 O3 2.6241(17) . -4_556 N Sr1 O4 2.3448(9) . 1_555 N Sr1 Sr1 4.3533(5) . 2_554 N Sr1 Sr1 4.3533(5) . 2_555 N Sr1 Sr1 4.0614(16) . 3_555 N Sr1 Sr1 4.0614(16) . 5_555 N Sr1 Sr1 4.3533(5) . 6_554 N Sr1 Sr1 4.3533(5) . 6_555 N Sr1 Sr2 4.2431(12) . 1_545 N Sr1 Sr2 4.3616(12) . 2_655 N Sr1 Sr2 4.3616(12) . -1_665 N Sr1 Sr2 4.2431(12) . -2_556 N Sr1 O5 2.5333(11) . 4_554 N Sr1 O5 2.66320(16) . 5_555 N Sr1 O5 2.5893(11) . 6_554 N Sr1 O5 2.5333(11) . -1_556 N Sr1 O5 2.66320(16) . -2_556 N Sr1 O5 2.5893(11) . -3_556 N Sr2 La1 4.2431(12) . 1_565 N Sr2 La1 4.3616(12) . 2_554 N Sr2 La1 4.2431(12) . 3_555 N Sr2 La1 4.3616(12) . 4_664 N Sr2 La1 4.2431(12) . 5_665 N Sr2 La1 4.3616(12) . 6_564 N Sr2 La2 0.00057 . 1_555 N Sr2 La2 3.6763(28) . -2_565 N Sr2 La2 3.6595(28) . -2_566 N Sr2 Ge 3.7841(9) . 1_555 N Sr2 Ge 3.4010(11) . 2_554 N Sr2 Ge 3.7841(9) . 3_665 N Sr2 Ge 3.4010(11) . 4_664 N Sr2 Ge 3.7841(9) . 5_565 N Sr2 Ge 3.4010(11) . 6_564 N Sr2 O1 2.4904(14) . 1_555 N Sr2 O1 2.4904(14) . 3_665 N Sr2 O1 2.4904(14) . 5_565 N Sr2 O2 2.5973(15) . 2_554 N Sr2 O2 2.5973(15) . 4_664 N Sr2 O2 2.5973(15) . 6_564 N Sr2 O3 2.9607(14) . -1_665 N Sr2 O3 2.9607(14) . -3_565 N Sr2 O3 2.9607(14) . -5_555 N Sr2 Sr1 4.2431(12) . 1_565 N Sr2 Sr1 4.3616(12) . 2_554 N Sr2 Sr1 4.2431(12) . 3_555 N Sr2 Sr1 4.3616(12) . 4_664 N Sr2 Sr1 4.2431(12) . 5_665 N Sr2 Sr1 4.3616(12) . 6_564 N Sr2 Sr2 3.6763(28) . -2_565 N Sr2 Sr2 3.6595(28) . -2_566 N O5 La1 2.5893(11) . 2_555 N O5 La1 2.66320(16) . 3_555 N O5 La1 2.5333(11) . 4_555 N O5 Ge 1.7925(8) . 2_555 N O5 O3 0.9917(13) . 2_555 N O5 Sr1 2.5893(11) . 2_555 N O5 Sr1 2.66320(16) . 3_555 N O5 Sr1 2.5333(11) . 4_555 N O5 O5 2.01000(12) . -4_557 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 La1 O3 71.22(5) 3_655 . 1_555 N O2 La1 O3 85.55(4) 3_655 . 6_555 N O2 La1 O3 85.55(4) 3_655 . -3_555 N O2 La1 O3 71.22(5) 3_655 . -4_556 N O2 La1 O4 150.44(7) 3_655 . 1_555 N O2 La1 O5 141.63(5) 3_655 . 4_554 N O2 La1 O5 89.219(21) 3_655 . 5_555 N O2 La1 O5 90.38(5) 3_655 . 6_554 N O2 La1 O5 141.63(5) 3_655 . -1_556 N O2 La1 O5 89.219(21) 3_655 . -2_556 N O2 La1 O5 90.38(5) 3_655 . -3_556 N O3 La1 O3 138.30(6) 1_555 . 6_555 N O3 La1 O3 76.709(23) 1_555 . -3_555 N O3 La1 O3 63.35(5) 1_555 . -4_556 N O3 La1 O4 83.76(4) 1_555 . 1_555 N O3 La1 O5 114.842(29) 1_555 . 4_554 N O3 La1 O5 120.98(4) 1_555 . 5_555 N O3 La1 O5 21.918(29) 1_555 . 6_554 N O3 La1 O5 146.80(5) 1_555 . -1_556 N O3 La1 O5 57.631(22) 1_555 . -2_556 N O3 La1 O5 58.663(33) 1_555 . -3_556 N O3 La1 O3 136.82(8) 6_555 . -3_555 N O3 La1 O3 76.709(23) 6_555 . -4_556 N O3 La1 O4 104.18(4) 6_555 . 1_555 N O3 La1 O5 104.95(5) 6_555 . 4_554 N O3 La1 O5 21.861(31) 6_555 . 5_555 N O3 La1 O5 133.86(5) 6_555 . 6_554 N O3 La1 O5 61.327(33) 6_555 . -1_556 N O3 La1 O5 158.65(6) 6_555 . -2_556 N O3 La1 O5 88.342(33) 6_555 . -3_556 N O3 La1 O3 138.30(6) -3_555 . -4_556 N O3 La1 O4 104.18(4) -3_555 . 1_555 N O3 La1 O5 61.327(33) -3_555 . 4_554 N O3 La1 O5 158.65(6) -3_555 . 5_555 N O3 La1 O5 88.342(33) -3_555 . 6_554 N O3 La1 O5 104.95(5) -3_555 . -1_556 N O3 La1 O5 21.861(31) -3_555 . -2_556 N O3 La1 O5 133.86(5) -3_555 . -3_556 N O3 La1 O4 83.76(4) -4_556 . 1_555 N O3 La1 O5 146.80(5) -4_556 . 4_554 N O3 La1 O5 57.631(22) -4_556 . 5_555 N O3 La1 O5 58.663(33) -4_556 . 6_554 N O3 La1 O5 114.842(29) -4_556 . -1_556 N O3 La1 O5 120.98(4) -4_556 . -2_556 N O3 La1 O5 21.918(29) -4_556 . -3_556 N O4 La1 O5 63.484(24) 1_555 . 4_554 N O4 La1 O5 90.467(20) 1_555 . 5_555 N O4 La1 O5 62.586(24) 1_555 . 6_554 N O4 La1 O5 63.484(24) 1_555 . -1_556 N O4 La1 O5 90.467(20) 1_555 . -2_556 N O4 La1 O5 62.586(24) 1_555 . -3_556 N O5 La1 O5 114.264(35) 4_554 . 5_555 N O5 La1 O5 106.307(25) 4_554 . 6_554 N O5 La1 O5 46.746(21) 4_554 . -1_556 N O5 La1 O5 67.518(14) 4_554 . -2_556 N O5 La1 O5 126.07(4) 4_554 . -3_556 N O5 La1 O5 112.41(4) 5_555 . 6_554 N O5 La1 O5 67.518(14) 5_555 . -1_556 N O5 La1 O5 178.22(5) 5_555 . -2_556 N O5 La1 O5 66.739(15) 5_555 . -3_556 N O5 La1 O5 126.07(4) 6_554 . -1_556 N O5 La1 O5 66.739(15) 6_554 . -2_556 N O5 La1 O5 45.678(21) 6_554 . -3_556 N O5 La1 O5 114.264(35) -1_556 . -2_556 N O5 La1 O5 106.307(25) -1_556 . -3_556 N O5 La1 O5 112.41(4) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 137.270(32) -2_565 . 1_555 N La2 La2 O1 137.274(32) -2_565 . 3_665 N La2 La2 O1 137.308(32) -2_565 . 5_565 N La2 La2 O2 44.96(4) -2_565 . 2_554 N La2 La2 O2 44.95(4) -2_565 . 4_664 N La2 La2 O2 44.94(4) -2_565 . 6_564 N La2 La2 Sr2 89.9761 -2_565 . 1_555 N La2 La2 Sr2 0.0 -2_565 . -2_565 N La2 La2 Sr2 179.972 -2_565 . -2_566 N La2 La2 O1 42.717(32) -2_566 . 1_555 N La2 La2 O1 42.708(32) -2_566 . 3_665 N La2 La2 O1 42.722(32) -2_566 . 5_565 N La2 La2 O2 135.07(4) -2_566 . 2_554 N La2 La2 O2 135.03(4) -2_566 . 4_664 N La2 La2 O2 135.05(4) -2_566 . 6_564 N La2 La2 Sr2 89.9761 -2_566 . 1_555 N La2 La2 Sr2 179.972 -2_566 . -2_565 N La2 La2 Sr2 0.0 -2_566 . -2_566 N O1 La2 O1 71.95(5) 1_555 . 3_665 N O1 La2 O1 71.96(5) 1_555 . 5_565 N O1 La2 O2 125.28(4) 1_555 . 2_554 N O1 La2 O2 94.520(33) 1_555 . 4_664 N O1 La2 O2 154.56(5) 1_555 . 6_564 N O1 La2 Sr2 56.3864 1_555 . 1_555 N O1 La2 Sr2 137.269(32) 1_555 . -2_565 N O1 La2 Sr2 42.716(32) 1_555 . -2_566 N O1 La2 O1 71.96(5) 3_665 . 5_565 N O1 La2 O2 154.60(5) 3_665 . 2_554 N O1 La2 O2 125.27(4) 3_665 . 4_664 N O1 La2 O2 94.539(33) 3_665 . 6_564 N O1 La2 Sr2 86.38(4) 3_665 . 1_555 N O1 La2 Sr2 137.282(32) 3_665 . -2_565 N O1 La2 Sr2 42.716(32) 3_665 . -2_566 N O1 La2 O2 94.552(33) 5_565 . 2_554 N O1 La2 O2 154.58(5) 5_565 . 4_664 N O1 La2 O2 125.31(4) 5_565 . 6_564 N O1 La2 Sr2 128.08(4) 5_565 . 1_555 N O1 La2 Sr2 137.301(32) 5_565 . -2_565 N O1 La2 Sr2 42.715(32) 5_565 . -2_566 N O2 La2 O2 75.44(5) 2_554 . 4_664 N O2 La2 O2 75.45(5) 2_554 . 6_564 N O2 La2 Sr2 118.340(20) 2_554 . 1_555 N O2 La2 Sr2 44.95(4) 2_554 . -2_565 N O2 La2 Sr2 135.06(4) 2_554 . -2_566 N O2 La2 O2 75.44(5) 4_664 . 6_564 N O2 La2 Sr2 46.35(4) 4_664 . 1_555 N O2 La2 Sr2 44.95(4) 4_664 . -2_565 N O2 La2 Sr2 135.03(4) 4_664 . -2_566 N O2 La2 Sr2 102.450(24) 6_564 . 1_555 N O2 La2 Sr2 44.95(4) 6_564 . -2_565 N O2 La2 Sr2 135.05(4) 6_564 . -2_566 N Sr2 La2 Sr2 89.9956 1_555 . -2_565 N Sr2 La2 Sr2 89.9955 1_555 . -2_566 N Sr2 La2 Sr2 180.0 -2_565 . -2_566 N O1 Ge O2 113.60(10) 1_555 . 1_555 N O1 Ge O3 110.90(6) 1_555 . 1_555 N O1 Ge O3 110.90(6) 1_555 . -4_556 N O1 Ge Sr1 128.85(7) 1_555 . 1_555 N O1 Ge Sr1 54.43(6) 1_555 . 3_555 N O1 Ge Sr2 137.71(4) 1_555 . 2_655 N O1 Ge Sr2 137.71(4) 1_555 . -1_665 N O1 Ge O5 88.13(6) 1_555 . 6_554 N O1 Ge O5 88.13(6) 1_555 . -3_556 N O2 Ge O3 108.20(7) 1_555 . 1_555 N O2 Ge O3 108.20(7) 1_555 . -4_556 N O2 Ge Sr1 117.55(7) 1_555 . 1_555 N O2 Ge Sr1 168.04(7) 1_555 . 3_555 N O2 Ge Sr2 48.44(5) 1_555 . 2_655 N O2 Ge Sr2 48.44(5) 1_555 . -1_665 N O2 Ge O5 140.47(4) 1_555 . 6_554 N O2 Ge O5 140.47(4) 1_555 . -3_556 N O3 Ge O3 104.59(9) 1_555 . -4_556 N O3 Ge Sr1 52.36(4) 1_555 . 1_555 N O3 Ge Sr1 78.67(5) 1_555 . 3_555 N O3 Ge Sr2 111.27(5) 1_555 . 2_655 N O3 Ge Sr2 60.50(5) 1_555 . -1_665 N O3 Ge O5 32.55(5) 1_555 . 6_554 N O3 Ge O5 92.54(6) 1_555 . -3_556 N O3 Ge Sr1 52.36(4) -4_556 . 1_555 N O3 Ge Sr1 78.67(5) -4_556 . 3_555 N O3 Ge Sr2 60.50(5) -4_556 . 2_655 N O3 Ge Sr2 111.27(5) -4_556 . -1_665 N O3 Ge O5 92.54(6) -4_556 . 6_554 N O3 Ge O5 32.55(5) -4_556 . -3_556 N Sr1 Ge Sr1 74.42(4) 1_555 . 3_555 N Sr1 Ge Sr2 81.262(19) 1_555 . 2_655 N Sr1 Ge Sr2 81.262(19) 1_555 . -1_665 N Sr1 Ge O5 51.400(24) 1_555 . 6_554 N Sr1 Ge O5 51.400(24) 1_555 . -3_556 N Sr1 Ge Sr2 139.139(24) 3_555 . 2_655 N Sr1 Ge Sr2 139.139(24) 3_555 . -1_665 N Sr1 Ge O5 46.208(23) 3_555 . 6_554 N Sr1 Ge O5 46.208(23) 3_555 . -3_556 N Sr2 Ge Sr2 65.43(4) 2_655 . -1_665 N Sr2 Ge O5 131.208(35) 2_655 . 6_554 N Sr2 Ge O5 93.024(23) 2_655 . -3_556 N Sr2 Ge O5 93.024(23) -1_665 . 6_554 N Sr2 Ge O5 131.208(35) -1_665 . -3_556 N O5 Ge O5 68.203(34) 6_554 . -3_556 N La2 O1 La2 94.56(6) 1_555 . -2_566 N La2 O1 Ge 125.90(4) 1_555 . 1_555 N La2 O1 Sr1 106.75(4) 1_555 . 3_555 N La2 O1 Sr2 0.0 1_555 . 1_555 N La2 O1 Sr2 94.56(6) 1_555 . -2_566 N La2 O1 Ge 125.88(4) -2_566 . 1_555 N La2 O1 Sr1 106.77(4) -2_566 . 3_555 N La2 O1 Sr2 94.57(6) -2_566 . 1_555 N La2 O1 Sr2 0.0 -2_566 . -2_566 N Ge O1 Sr1 95.07(7) 1_555 . 3_555 N Ge O1 Sr2 125.88(4) 1_555 . 1_555 N Ge O1 Sr2 125.88(4) 1_555 . -2_566 N Sr1 O1 Sr2 106.76(4) 3_555 . 1_555 N Sr1 O1 Sr2 106.76(4) 3_555 . -2_566 N Sr2 O1 Sr2 94.57(6) 1_555 . -2_566 N La1 O2 La2 116.84(4) 5_665 . 2_655 N La1 O2 La2 116.84(4) 5_665 . -1_665 N La1 O2 Ge 123.82(9) 5_665 . 1_555 N La1 O2 Sr1 0.0 5_665 . 5_665 N La1 O2 Sr2 116.84(4) 5_665 . 2_655 N La1 O2 Sr2 116.84(4) 5_665 . -1_665 N La2 O2 La2 90.09(7) 2_655 . -1_665 N La2 O2 Ge 101.54(5) 2_655 . 1_555 N La2 O2 Sr1 116.84(4) 2_655 . 5_665 N La2 O2 Sr2 0.0 2_655 . 2_655 N La2 O2 Sr2 90.10(7) 2_655 . -1_665 N La2 O2 Ge 101.56(5) -1_665 . 1_555 N La2 O2 Sr1 116.84(4) -1_665 . 5_665 N La2 O2 Sr2 90.09(7) -1_665 . 2_655 N La2 O2 Sr2 0.0 -1_665 . -1_665 N Ge O2 Sr1 123.82(9) 1_555 . 5_665 N Ge O2 Sr2 101.55(5) 1_555 . 2_655 N Ge O2 Sr2 101.55(5) 1_555 . -1_665 N Sr1 O2 Sr2 116.84(4) 5_665 . 2_655 N Sr1 O2 Sr2 116.84(4) 5_665 . -1_665 N Sr2 O2 Sr2 90.10(7) 2_655 . -1_665 N La1 O3 La1 117.67(6) 1_555 . 2_554 N La1 O3 Ge 95.93(5) 1_555 . 1_555 N La1 O3 Sr1 0.0 1_555 . 1_555 N La1 O3 Sr1 117.67(6) 1_555 . 2_554 N La1 O3 Sr2 102.53(4) 1_555 . -1_665 N La1 O3 O5 77.07(7) 1_555 . 6_554 N La1 O3 Ge 140.45(7) 2_554 . 1_555 N La1 O3 Sr1 117.67(6) 2_554 . 1_555 N La1 O3 Sr1 0.0 2_554 . 2_554 N La1 O3 Sr2 102.57(5) 2_554 . -1_665 N La1 O3 O5 90.52(6) 2_554 . 6_554 N Ge O3 Sr1 95.93(5) 1_555 . 1_555 N Ge O3 Sr1 140.45(7) 1_555 . 2_554 N Ge O3 Sr2 88.71(6) 1_555 . -1_665 N Ge O3 O5 76.55(6) 1_555 . 6_554 N Sr1 O3 Sr1 117.67(6) 1_555 . 2_554 N Sr1 O3 Sr2 102.53(4) 1_555 . -1_665 N Sr1 O3 O5 77.07(7) 1_555 . 6_554 N Sr1 O3 Sr2 102.57(5) 2_554 . -1_665 N Sr1 O3 O5 90.52(6) 2_554 . 6_554 N Sr2 O3 O5 165.07(7) -1_665 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 Sr1 0.0 1_555 . 1_555 N La1 O4 Sr1 120.0 1_555 . 3_555 N La1 O4 Sr1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 3_555 . 1_555 N La1 O4 Sr1 0.0 3_555 . 3_555 N La1 O4 Sr1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 5_555 . 1_555 N La1 O4 Sr1 120.0 5_555 . 3_555 N La1 O4 Sr1 0.0 5_555 . 5_555 N Sr1 O4 Sr1 120.0 1_555 . 3_555 N Sr1 O4 Sr1 120.0 1_555 . 5_555 N Sr1 O4 Sr1 120.0 3_555 . 5_555 N Ge Sr1 Ge 165.58(4) 1_555 . 5_555 N Ge Sr1 O1 163.92(4) 1_555 . 5_555 N Ge Sr1 O2 66.27(5) 1_555 . 3_655 N Ge Sr1 O3 31.709(23) 1_555 . 1_555 N Ge Sr1 O3 107.34(4) 1_555 . 6_555 N Ge Sr1 O3 107.34(4) 1_555 . -3_555 N Ge Sr1 O3 31.709(23) 1_555 . -4_556 N Ge Sr1 O4 84.17(4) 1_555 . 1_555 N Ge Sr1 Sr1 54.17(4) 1_555 . 3_555 N Ge Sr1 Sr1 114.17(4) 1_555 . 5_555 N Ge Sr1 Sr2 134.025(26) 1_555 . 1_545 N Ge Sr1 Sr2 134.024(26) 1_555 . -2_556 N Ge Sr1 O5 138.812(32) 1_555 . 4_554 N Ge Sr1 O5 89.292(26) 1_555 . 5_555 N Ge Sr1 O5 32.754(19) 1_555 . 6_554 N Ge Sr1 O5 138.812(32) 1_555 . -1_556 N Ge Sr1 O5 89.292(26) 1_555 . -2_556 N Ge Sr1 O5 32.754(19) 1_555 . -3_556 N Ge Sr1 O1 30.495(27) 5_555 . 5_555 N Ge Sr1 O2 128.15(5) 5_555 . 3_655 N Ge Sr1 O3 144.922(29) 5_555 . 1_555 N Ge Sr1 O3 76.41(4) 5_555 . 6_555 N Ge Sr1 O3 76.41(4) 5_555 . -3_555 N Ge Sr1 O3 144.922(29) 5_555 . -4_556 N Ge Sr1 O4 81.415(34) 5_555 . 1_555 N Ge Sr1 Sr1 111.415(34) 5_555 . 3_555 N Ge Sr1 Sr1 51.415(34) 5_555 . 5_555 N Ge Sr1 Sr2 58.006(21) 5_555 . 1_545 N Ge Sr1 Sr2 58.006(21) 5_555 . -2_556 N Ge Sr1 O5 30.715(17) 5_555 . 4_554 N Ge Sr1 O5 90.821(26) 5_555 . 5_555 N Ge Sr1 O5 136.111(32) 5_555 . 6_554 N Ge Sr1 O5 30.715(17) 5_555 . -1_556 N Ge Sr1 O5 90.821(26) 5_555 . -2_556 N Ge Sr1 O5 136.111(32) 5_555 . -3_556 N O1 Sr1 O2 97.65(6) 5_555 . 3_655 N O1 Sr1 O3 145.451(28) 5_555 . 1_555 N O1 Sr1 O3 69.75(4) 5_555 . 6_555 N O1 Sr1 O3 69.75(4) 5_555 . -3_555 N O1 Sr1 O3 145.451(28) 5_555 . -4_556 N O1 Sr1 O4 111.91(5) 5_555 . 1_555 N O1 Sr1 Sr1 141.91(5) 5_555 . 3_555 N O1 Sr1 Sr1 81.91(5) 5_555 . 5_555 N O1 Sr1 Sr2 34.194(22) 5_555 . 1_545 N O1 Sr1 Sr2 34.194(22) 5_555 . -2_556 N O1 Sr1 O5 54.723(30) 5_555 . 4_554 N O1 Sr1 O5 90.531(26) 5_555 . 5_555 N O1 Sr1 O5 155.852(19) 5_555 . 6_554 N O1 Sr1 O5 54.723(30) 5_555 . -1_556 N O1 Sr1 O5 90.531(26) 5_555 . -2_556 N O1 Sr1 O5 155.852(19) 5_555 . -3_556 N O2 Sr1 O3 71.22(5) 3_655 . 1_555 N O2 Sr1 O3 85.55(4) 3_655 . 6_555 N O2 Sr1 O3 85.55(4) 3_655 . -3_555 N O2 Sr1 O3 71.22(5) 3_655 . -4_556 N O2 Sr1 O4 150.44(7) 3_655 . 1_555 N O2 Sr1 Sr1 120.44(7) 3_655 . 3_555 N O2 Sr1 Sr1 179.5603(5) 3_655 . 5_555 N O2 Sr1 Sr2 75.70(4) 3_655 . 1_545 N O2 Sr1 Sr2 75.70(4) 3_655 . -2_556 N O2 Sr1 O5 141.63(5) 3_655 . 4_554 N O2 Sr1 O5 89.219(21) 3_655 . 5_555 N O2 Sr1 O5 90.38(5) 3_655 . 6_554 N O2 Sr1 O5 141.63(5) 3_655 . -1_556 N O2 Sr1 O5 89.219(21) 3_655 . -2_556 N O2 Sr1 O5 90.38(5) 3_655 . -3_556 N O3 Sr1 O3 138.30(6) 1_555 . 6_555 N O3 Sr1 O3 76.709(23) 1_555 . -3_555 N O3 Sr1 O3 63.35(5) 1_555 . -4_556 N O3 Sr1 O4 83.76(4) 1_555 . 1_555 N O3 Sr1 Sr1 58.92(4) 1_555 . 3_555 N O3 Sr1 Sr1 109.14(4) 1_555 . 5_555 N O3 Sr1 Sr2 112.188(30) 1_555 . 1_545 N O3 Sr1 Sr2 146.16(4) 1_555 . -2_556 N O3 Sr1 O5 114.842(29) 1_555 . 4_554 N O3 Sr1 O5 120.98(4) 1_555 . 5_555 N O3 Sr1 O5 21.918(29) 1_555 . 6_554 N O3 Sr1 O5 146.80(5) 1_555 . -1_556 N O3 Sr1 O5 57.631(22) 1_555 . -2_556 N O3 Sr1 O5 58.663(33) 1_555 . -3_556 N O3 Sr1 O3 136.82(8) 6_555 . -3_555 N O3 Sr1 O3 76.709(23) 6_555 . -4_556 N O3 Sr1 O4 104.18(4) 6_555 . 1_555 N O3 Sr1 Sr1 110.45(4) 6_555 . 3_555 N O3 Sr1 Sr1 94.29(4) 6_555 . 5_555 N O3 Sr1 Sr2 94.00(5) 6_555 . 1_545 N O3 Sr1 Sr2 42.93(4) 6_555 . -2_556 N O3 Sr1 O5 104.95(5) 6_555 . 4_554 N O3 Sr1 O5 21.861(31) 6_555 . 5_555 N O3 Sr1 O5 133.86(5) 6_555 . 6_554 N O3 Sr1 O5 61.327(33) 6_555 . -1_556 N O3 Sr1 O5 158.65(6) 6_555 . -2_556 N O3 Sr1 O5 88.342(33) 6_555 . -3_556 N O3 Sr1 O3 138.30(6) -3_555 . -4_556 N O3 Sr1 O4 104.18(4) -3_555 . 1_555 N O3 Sr1 Sr1 110.45(4) -3_555 . 3_555 N O3 Sr1 Sr1 94.29(4) -3_555 . 5_555 N O3 Sr1 Sr2 42.93(4) -3_555 . 1_545 N O3 Sr1 Sr2 94.00(5) -3_555 . -2_556 N O3 Sr1 O5 61.327(33) -3_555 . 4_554 N O3 Sr1 O5 158.65(6) -3_555 . 5_555 N O3 Sr1 O5 88.342(33) -3_555 . 6_554 N O3 Sr1 O5 104.95(5) -3_555 . -1_556 N O3 Sr1 O5 21.861(31) -3_555 . -2_556 N O3 Sr1 O5 133.86(5) -3_555 . -3_556 N O3 Sr1 O4 83.76(4) -4_556 . 1_555 N O3 Sr1 Sr1 58.92(4) -4_556 . 3_555 N O3 Sr1 Sr1 109.14(4) -4_556 . 5_555 N O3 Sr1 Sr2 146.16(4) -4_556 . 1_545 N O3 Sr1 Sr2 112.188(30) -4_556 . -2_556 N O3 Sr1 O5 146.80(5) -4_556 . 4_554 N O3 Sr1 O5 57.631(22) -4_556 . 5_555 N O3 Sr1 O5 58.663(33) -4_556 . 6_554 N O3 Sr1 O5 114.842(29) -4_556 . -1_556 N O3 Sr1 O5 120.98(4) -4_556 . -2_556 N O3 Sr1 O5 21.918(29) -4_556 . -3_556 N O4 Sr1 Sr1 30.0 1_555 . 3_555 N O4 Sr1 Sr1 30.0 1_555 . 5_555 N O4 Sr1 Sr2 130.017(35) 1_555 . 1_545 N O4 Sr1 Sr2 130.017(35) 1_555 . -2_556 N O4 Sr1 O5 63.484(24) 1_555 . 4_554 N O4 Sr1 O5 90.467(20) 1_555 . 5_555 N O4 Sr1 O5 62.586(24) 1_555 . 6_554 N O4 Sr1 O5 63.484(24) 1_555 . -1_556 N O4 Sr1 O5 90.467(20) 1_555 . -2_556 N O4 Sr1 O5 62.586(24) 1_555 . -3_556 N Sr1 Sr1 Sr1 60.0 3_555 . 5_555 N Sr1 Sr1 Sr2 150.847(22) 3_555 . 1_545 N Sr1 Sr1 Sr2 150.847(22) 3_555 . -2_556 N Sr1 Sr1 O5 90.825(22) 3_555 . 4_554 N Sr1 Sr1 O5 90.025(22) 3_555 . 5_555 N Sr1 Sr1 O5 37.069(24) 3_555 . 6_554 N Sr1 Sr1 O5 90.825(22) 3_555 . -1_556 N Sr1 Sr1 O5 90.025(22) 3_555 . -2_556 N Sr1 Sr1 O5 37.069(24) 3_555 . -3_556 N Sr1 Sr1 Sr2 103.91(4) 5_555 . 1_545 N Sr1 Sr1 Sr2 103.91(4) 5_555 . -2_556 N Sr1 Sr1 O5 38.032(24) 5_555 . 4_554 N Sr1 Sr1 O5 90.785(21) 5_555 . 5_555 N Sr1 Sr1 O5 90.025(23) 5_555 . 6_554 N Sr1 Sr1 O5 38.032(24) 5_555 . -1_556 N Sr1 Sr1 O5 90.784(21) 5_555 . -2_556 N Sr1 Sr1 O5 90.025(23) 5_555 . -3_556 N Sr2 Sr1 Sr2 51.09(4) 1_545 . -2_556 N Sr2 Sr1 O5 66.944(22) 1_545 . 4_554 N Sr2 Sr1 O5 115.74(4) 1_545 . 5_555 N Sr2 Sr1 O5 129.343(19) 1_545 . 6_554 N Sr2 Sr1 O5 87.164(32) 1_545 . -1_556 N Sr2 Sr1 O5 64.658(23) 1_545 . -2_556 N Sr2 Sr1 O5 165.63(4) 1_545 . -3_556 N Sr2 Sr1 O5 87.164(32) -2_556 . 4_554 N Sr2 Sr1 O5 64.658(23) -2_556 . 5_555 N Sr2 Sr1 O5 165.63(4) -2_556 . 6_554 N Sr2 Sr1 O5 66.944(22) -2_556 . -1_556 N Sr2 Sr1 O5 115.74(4) -2_556 . -2_556 N Sr2 Sr1 O5 129.343(19) -2_556 . -3_556 N O5 Sr1 O5 114.264(35) 4_554 . 5_555 N O5 Sr1 O5 106.307(25) 4_554 . 6_554 N O5 Sr1 O5 46.746(21) 4_554 . -1_556 N O5 Sr1 O5 67.518(14) 4_554 . -2_556 N O5 Sr1 O5 126.07(4) 4_554 . -3_556 N O5 Sr1 O5 112.41(4) 5_555 . 6_554 N O5 Sr1 O5 67.518(14) 5_555 . -1_556 N O5 Sr1 O5 178.22(5) 5_555 . -2_556 N O5 Sr1 O5 66.739(15) 5_555 . -3_556 N O5 Sr1 O5 126.07(4) 6_554 . -1_556 N O5 Sr1 O5 66.739(15) 6_554 . -2_556 N O5 Sr1 O5 45.678(21) 6_554 . -3_556 N O5 Sr1 O5 114.264(35) -1_556 . -2_556 N O5 Sr1 O5 106.307(25) -1_556 . -3_556 N O5 Sr1 O5 112.41(4) -2_556 . -3_556 N La2 Sr2 La2 90.0091 1_555 . -2_565 N La2 Sr2 La2 90.0092 1_555 . -2_566 N La2 Sr2 Ge 84.4085 1_555 . 2_554 N La2 Sr2 Ge 140.576(31) 1_555 . 4_664 N La2 Sr2 Ge 47.521(21) 1_555 . 6_564 N La2 Sr2 O1 123.615(32) 1_555 . 1_555 N La2 Sr2 O1 93.63(4) 1_555 . 3_665 N La2 Sr2 O1 51.95(4) 1_555 . 5_565 N La2 Sr2 O2 61.655(25) 1_555 . 2_554 N La2 Sr2 O2 133.685(15) 1_555 . 4_664 N La2 Sr2 O2 77.585(26) 1_555 . 6_564 N La2 Sr2 O3 134.745(24) 1_555 . -1_665 N La2 Sr2 O3 17.807(25) 1_555 . -3_565 N La2 Sr2 O3 104.345(21) 1_555 . -5_555 N La2 Sr2 Sr1 30.120(22) 1_555 . 1_565 N La2 Sr2 Sr1 102.025(6) 1_555 . 3_555 N La2 Sr2 Sr1 130.978(8) 1_555 . 5_665 N La2 Sr2 Sr2 90.0001 1_555 . -2_565 N La2 Sr2 Sr2 90.0001 1_555 . -2_566 N La2 Sr2 La2 180.0 -2_565 . -2_566 N La2 Sr2 Ge 57.292(22) -2_565 . 2_554 N La2 Sr2 Ge 57.277(22) -2_565 . 4_664 N La2 Sr2 Ge 57.283(22) -2_565 . 6_564 N La2 Sr2 O1 137.285(32) -2_565 . 1_555 N La2 Sr2 O1 137.276(32) -2_565 . 3_665 N La2 Sr2 O1 137.292(32) -2_565 . 5_565 N La2 Sr2 O2 44.96(4) -2_565 . 2_554 N La2 Sr2 O2 44.95(4) -2_565 . 4_664 N La2 Sr2 O2 44.94(4) -2_565 . 6_564 N La2 Sr2 O3 81.050(31) -2_565 . -1_665 N La2 Sr2 O3 81.061(31) -2_565 . -3_565 N La2 Sr2 O3 81.065(31) -2_565 . -5_555 N La2 Sr2 Sr1 115.548(19) -2_565 . 1_565 N La2 Sr2 Sr1 115.552(19) -2_565 . 3_555 N La2 Sr2 Sr1 115.537(19) -2_565 . 5_665 N La2 Sr2 Sr2 0.0 -2_565 . -2_565 N La2 Sr2 Sr2 180.0 -2_565 . -2_566 N La2 Sr2 Ge 122.724(22) -2_566 . 2_554 N La2 Sr2 Ge 122.709(22) -2_566 . 4_664 N La2 Sr2 Ge 122.715(22) -2_566 . 6_564 N La2 Sr2 O1 42.717(32) -2_566 . 1_555 N La2 Sr2 O1 42.708(32) -2_566 . 3_665 N La2 Sr2 O1 42.723(32) -2_566 . 5_565 N La2 Sr2 O2 135.06(4) -2_566 . 2_554 N La2 Sr2 O2 135.05(4) -2_566 . 4_664 N La2 Sr2 O2 135.04(4) -2_566 . 6_564 N La2 Sr2 O3 98.933(31) -2_566 . -1_665 N La2 Sr2 O3 98.944(31) -2_566 . -3_565 N La2 Sr2 O3 98.948(31) -2_566 . -5_555 N La2 Sr2 Sr1 64.457(19) -2_566 . 1_565 N La2 Sr2 Sr1 64.461(19) -2_566 . 3_555 N La2 Sr2 Sr1 64.446(19) -2_566 . 5_665 N La2 Sr2 Sr2 180.0 -2_566 . -2_565 N La2 Sr2 Sr2 0.0 -2_566 . -2_566 N Ge Sr2 Ge 93.545(30) 2_554 . 4_664 N Ge Sr2 Ge 93.545(30) 2_554 . 6_564 N Ge Sr2 O1 97.08(4) 2_554 . 1_555 N Ge Sr2 O1 165.40(5) 2_554 . 3_665 N Ge Sr2 O1 95.759(25) 2_554 . 5_565 N Ge Sr2 O2 30.009(31) 2_554 . 2_554 N Ge Sr2 O2 63.88(4) 2_554 . 4_664 N Ge Sr2 O2 99.13(5) 2_554 . 6_564 N Ge Sr2 O3 124.30(4) 2_554 . -1_665 N Ge Sr2 O3 92.491(32) 2_554 . -3_565 N Ge Sr2 O3 30.795(22) 2_554 . -5_555 N Ge Sr2 Sr1 111.381(19) 2_554 . 1_565 N Ge Sr2 Sr1 61.305(14) 2_554 . 3_555 N Ge Sr2 Sr1 144.567(22) 2_554 . 5_665 N Ge Sr2 Sr2 57.284(22) 2_554 . -2_565 N Ge Sr2 Sr2 122.716(22) 2_554 . -2_566 N Ge Sr2 Ge 93.545(30) 4_664 . 6_564 N Ge Sr2 O1 95.759(25) 4_664 . 1_555 N Ge Sr2 O1 97.08(4) 4_664 . 3_665 N Ge Sr2 O1 165.40(5) 4_664 . 5_565 N Ge Sr2 O2 99.13(5) 4_664 . 2_554 N Ge Sr2 O2 30.009(31) 4_664 . 4_664 N Ge Sr2 O2 63.88(4) 4_664 . 6_564 N Ge Sr2 O3 30.795(22) 4_664 . -1_665 N Ge Sr2 O3 124.30(4) 4_664 . -3_565 N Ge Sr2 O3 92.490(32) 4_664 . -5_555 N Ge Sr2 Sr1 144.567(22) 4_664 . 1_565 N Ge Sr2 Sr1 111.380(19) 4_664 . 3_555 N Ge Sr2 Sr1 61.305(14) 4_664 . 5_665 N Ge Sr2 Sr2 57.284(22) 4_664 . -2_565 N Ge Sr2 Sr2 122.716(22) 4_664 . -2_566 N Ge Sr2 O1 165.40(5) 6_564 . 1_555 N Ge Sr2 O1 95.759(25) 6_564 . 3_665 N Ge Sr2 O1 97.08(4) 6_564 . 5_565 N Ge Sr2 O2 63.88(4) 6_564 . 2_554 N Ge Sr2 O2 99.13(5) 6_564 . 4_664 N Ge Sr2 O2 30.009(31) 6_564 . 6_564 N Ge Sr2 O3 92.490(32) 6_564 . -1_665 N Ge Sr2 O3 30.796(22) 6_564 . -3_565 N Ge Sr2 O3 124.30(4) 6_564 . -5_555 N Ge Sr2 Sr1 61.305(14) 6_564 . 1_565 N Ge Sr2 Sr1 144.567(22) 6_564 . 3_555 N Ge Sr2 Sr1 111.380(19) 6_564 . 5_665 N Ge Sr2 Sr2 57.284(22) 6_564 . -2_565 N Ge Sr2 Sr2 122.716(22) 6_564 . -2_566 N O1 Sr2 O1 71.96(5) 1_555 . 3_665 N O1 Sr2 O1 71.96(5) 1_555 . 5_565 N O1 Sr2 O2 125.28(4) 1_555 . 2_554 N O1 Sr2 O2 94.537(33) 1_555 . 4_664 N O1 Sr2 O2 154.58(5) 1_555 . 6_564 N O1 Sr2 O3 89.78(4) 1_555 . -1_665 N O1 Sr2 O3 138.12(5) 1_555 . -3_565 N O1 Sr2 O3 66.55(4) 1_555 . -5_555 N O1 Sr2 Sr1 105.24(4) 1_555 . 1_565 N O1 Sr2 Sr1 39.05(4) 1_555 . 3_555 N O1 Sr2 Sr1 64.10(4) 1_555 . 5_665 N O1 Sr2 Sr2 137.284(32) 1_555 . -2_565 N O1 Sr2 Sr2 42.716(32) 1_555 . -2_566 N O1 Sr2 O1 71.96(5) 3_665 . 5_565 N O1 Sr2 O2 154.58(5) 3_665 . 2_554 N O1 Sr2 O2 125.28(4) 3_665 . 4_664 N O1 Sr2 O2 94.537(33) 3_665 . 6_564 N O1 Sr2 O3 66.55(4) 3_665 . -1_665 N O1 Sr2 O3 89.78(4) 3_665 . -3_565 N O1 Sr2 O3 138.12(5) 3_665 . -5_555 N O1 Sr2 Sr1 64.10(4) 3_665 . 1_565 N O1 Sr2 Sr1 105.24(4) 3_665 . 3_555 N O1 Sr2 Sr1 39.05(4) 3_665 . 5_665 N O1 Sr2 Sr2 137.284(32) 3_665 . -2_565 N O1 Sr2 Sr2 42.716(32) 3_665 . -2_566 N O1 Sr2 O2 94.537(33) 5_565 . 2_554 N O1 Sr2 O2 154.58(5) 5_565 . 4_664 N O1 Sr2 O2 125.28(4) 5_565 . 6_564 N O1 Sr2 O3 138.12(5) 5_565 . -1_665 N O1 Sr2 O3 66.55(4) 5_565 . -3_565 N O1 Sr2 O3 89.78(4) 5_565 . -5_555 N O1 Sr2 Sr1 39.05(4) 5_565 . 1_565 N O1 Sr2 Sr1 64.10(4) 5_565 . 3_555 N O1 Sr2 Sr1 105.24(4) 5_565 . 5_665 N O1 Sr2 Sr2 137.284(32) 5_565 . -2_565 N O1 Sr2 Sr2 42.716(32) 5_565 . -2_566 N O2 Sr2 O2 75.45(5) 2_554 . 4_664 N O2 Sr2 O2 75.45(5) 2_554 . 6_564 N O2 Sr2 O3 125.93(6) 2_554 . -1_665 N O2 Sr2 O3 64.90(4) 2_554 . -3_565 N O2 Sr2 O3 60.491(32) 2_554 . -5_555 N O2 Sr2 Sr1 91.702(32) 2_554 . 1_565 N O2 Sr2 Sr1 86.853(30) 2_554 . 3_555 N O2 Sr2 Sr1 160.18(5) 2_554 . 5_665 N O2 Sr2 Sr2 44.95(4) 2_554 . -2_565 N O2 Sr2 Sr2 135.05(4) 2_554 . -2_566 N O2 Sr2 O2 75.45(5) 4_664 . 6_564 N O2 Sr2 O3 60.491(32) 4_664 . -1_665 N O2 Sr2 O3 125.93(6) 4_664 . -3_565 N O2 Sr2 O3 64.90(4) 4_664 . -5_555 N O2 Sr2 Sr1 160.18(5) 4_664 . 1_565 N O2 Sr2 Sr1 91.702(32) 4_664 . 3_555 N O2 Sr2 Sr1 86.853(30) 4_664 . 5_665 N O2 Sr2 Sr2 44.95(4) 4_664 . -2_565 N O2 Sr2 Sr2 135.05(4) 4_664 . -2_566 N O2 Sr2 O3 64.90(4) 6_564 . -1_665 N O2 Sr2 O3 60.491(32) 6_564 . -3_565 N O2 Sr2 O3 125.93(6) 6_564 . -5_555 N O2 Sr2 Sr1 86.853(30) 6_564 . 1_565 N O2 Sr2 Sr1 160.18(5) 6_564 . 3_555 N O2 Sr2 Sr1 91.702(32) 6_564 . 5_665 N O2 Sr2 Sr2 44.95(4) 6_564 . -2_565 N O2 Sr2 Sr2 135.05(4) 6_564 . -2_566 N O3 Sr2 O3 117.630(16) -1_665 . -3_565 N O3 Sr2 O3 117.630(16) -1_665 . -5_555 N O3 Sr2 Sr1 119.804(27) -1_665 . 1_565 N O3 Sr2 Sr1 121.878(31) -1_665 . 3_555 N O3 Sr2 Sr1 34.505(19) -1_665 . 5_665 N O3 Sr2 Sr2 81.059(31) -1_665 . -2_565 N O3 Sr2 Sr2 98.941(31) -1_665 . -2_566 N O3 Sr2 O3 117.631(16) -3_565 . -5_555 N O3 Sr2 Sr1 34.505(19) -3_565 . 1_565 N O3 Sr2 Sr1 119.804(27) -3_565 . 3_555 N O3 Sr2 Sr1 121.878(31) -3_565 . 5_665 N O3 Sr2 Sr2 81.059(31) -3_565 . -2_565 N O3 Sr2 Sr2 98.941(31) -3_565 . -2_566 N O3 Sr2 Sr1 121.878(31) -5_555 . 1_565 N O3 Sr2 Sr1 34.505(19) -5_555 . 3_555 N O3 Sr2 Sr1 119.803(27) -5_555 . 5_665 N O3 Sr2 Sr2 81.059(31) -5_555 . -2_565 N O3 Sr2 Sr2 98.941(31) -5_555 . -2_566 N Sr1 Sr2 Sr1 102.772(23) 1_565 . 3_555 N Sr1 Sr2 Sr1 102.772(23) 1_565 . 5_665 N Sr1 Sr2 Sr2 115.546(19) 1_565 . -2_565 N Sr1 Sr2 Sr2 64.455(19) 1_565 . -2_566 N Sr1 Sr2 Sr1 102.772(23) 3_555 . 5_665 N Sr1 Sr2 Sr2 115.545(19) 3_555 . -2_565 N Sr1 Sr2 Sr2 64.455(19) 3_555 . -2_566 N Sr1 Sr2 Sr2 115.545(19) 5_665 . -2_565 N Sr1 Sr2 Sr2 64.454(19) 5_665 . -2_566 N Sr2 Sr2 Sr2 180.0 -2_565 . -2_566 N La1 O5 La1 111.947(32) 2_555 . 3_555 N La1 O5 La1 104.899(34) 2_555 . 4_555 N La1 O5 Ge 95.846(31) 2_555 . 2_555 N La1 O5 O3 81.02(7) 2_555 . 2_555 N La1 O5 Sr1 0.0 2_555 . 2_555 N La1 O5 Sr1 111.947(32) 2_555 . 3_555 N La1 O5 Sr1 104.899(34) 2_555 . 4_555 N La1 O5 La1 113.783(34) 3_555 . 4_555 N La1 O5 Ge 124.493(26) 3_555 . 2_555 N La1 O5 O3 67.62(5) 3_555 . 2_555 N La1 O5 Sr1 111.947(32) 3_555 . 2_555 N La1 O5 Sr1 0.0 3_555 . 3_555 N La1 O5 Sr1 113.783(34) 3_555 . 4_555 N La1 O5 Ge 103.077(30) 4_555 . 2_555 N La1 O5 O3 172.19(7) 4_555 . 2_555 N La1 O5 Sr1 104.899(34) 4_555 . 2_555 N La1 O5 Sr1 113.783(34) 4_555 . 3_555 N La1 O5 Sr1 0.0 4_555 . 4_555 N Ge O5 O3 70.90(6) 2_555 . 2_555 N Ge O5 Sr1 95.846(31) 2_555 . 2_555 N Ge O5 Sr1 124.493(26) 2_555 . 3_555 N Ge O5 Sr1 103.077(30) 2_555 . 4_555 N O3 O5 Sr1 81.02(7) 2_555 . 2_555 N O3 O5 Sr1 67.62(5) 2_555 . 3_555 N O3 O5 Sr1 172.19(7) 2_555 . 4_555 N Sr1 O5 Sr1 111.947(32) 2_555 . 3_555 N Sr1 O5 Sr1 104.899(34) 2_555 . 4_555 N Sr1 O5 Sr1 113.783(34) 3_555 . 4_555 N # Powder diffraction data for histogram 1 #data_LA8SR2GE6_675K_p_01 #_pd_block_id #2004-06-11T10:29|LA8SR2GE6_675K_H_01|La8Sr2Ge6O26_675K|TOF_675k #============================================================================== #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:29|LA8SR2GE6_675K_phase1|La8Sr2Ge6O26_675K|| ? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.1899E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.3003E-04 #6(sig-1) = 56.472 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 International_Tables_Vol_C #GE 0.8185 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #SR 0.7020 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0132 #_pd_proc_ls_prof_wR_factor 0.0194 #_pd_proc_ls_prof_wR_expected 0.0131 #_refine_ls_R_Fsqd_factor 0.05845 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 2.23076 2: 3.958900E-02 3: -4.354840E-04 4: 3.044610E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:29:27 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 153.00 #---- raw/calc data loop ----- #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:29|LA8SR2GE6_675K_phase1|La8Sr2Ge6O26_675K|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.2005E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.9293E-04 #6(sig-1) = 100.685 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #GE 0.8185 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #SR 0.7020 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0127 #_pd_proc_ls_prof_wR_factor 0.0170 #_pd_proc_ls_prof_wR_expected 0.0130 #_refine_ls_R_Fsqd_factor 0.05143 #_pd_proc_ls_background_function #; #GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 2.53765 2: 3.995820E-02 3: -4.487740E-04 4: 3.217910E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:29:27 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed -153.00 #---- raw/calc data loop ----- data_La933Si6_1173K_overall _database_code_depnum_ccdc_archive 'CCDC 265800' _pd_block_id 2005-03-07T16:15|La933Si6_1173K|M.A.G.Aranda|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2005-03-07T16:15 _audit_author_name M.A.G.Aranda _audit_update_record ; 2005-03-07T16:15 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 87 _refine_ls_goodness_of_fit_all 1.71 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2005-03-07T16:15|La933Si6_1173K_phase1|M.A.G.Aranda|| 2005-03-07T16:15|La933Si6_1173K_phase2|M.A.G.Aranda|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2005-03-07T16:15|La933Si6_1173K_H_01|M.A.G.Aranda|hrpt_npd # Information for phase 1 #data_La933Si6_1173K_phase_1 #_pd_block_id #2005-03-07T16:15|La933Si6_1173K_phase1|M.A.G.Aranda|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2005-03-07T16:15|La933Si6_1173K_H_01|M.A.G.Aranda|hrpt_npd #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/Rietveld/Laura_Rietveld/Sinq_Dic2003/LaSiO/LaSiO_RT/LA933S' _cell_length_a 9.81164(32) _cell_length_b 9.81164 _cell_length_c 7.23354(24) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 603.06531 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23061(32) -0.0127(4) 0.25 1.0 Uani 0.01892 6 LA La2 0.3333 0.6667 -0.0012(7) 0.841 Uani 0.02666 4 SI SI 0.4007(6) 0.3718(6) 0.25 1.0 Uani 0.01898 6 O O1 0.3233(5) 0.4838(5) 0.25 1.0 Uani 0.04005 6 O O2 0.5908(4) 0.4715(6) 0.25 1.0 Uani 0.03481 6 O O3 0.3408(4) 0.2560(4) 0.07233(31) 1.0 Uani 0.04633 12 O O4 0.0 0.0 0.25 0.964(13) Uani 0.04 2 O O5 0.015(24) 0.246(20) 0.621(20) 0.0167(21) Uiso 0.03 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0196(16) 0.0104(14) 0.0 0.0194(15) 0.0 0.0187(12) La2 0.0217(14) 0.0108(7) 0.0 0.0217(14) 0.0 0.0366(23) SI 0.0091(27) 0.0032(27) 0.0 0.0178(29) 0.0 0.0255(28) O1 0.0593(30) 0.0421(30) 0.0 0.042(4) 0.0 0.0412(34) O2 0.0183(25) 0.0070(28) 0.0 0.0270(23) 0.0 0.0534(32) O3 0.0827(27) 0.0355(22) -0.0210(16) 0.0375(19) -0.0121(11) 0.0260(17) O4 0.0240(27) 0.0120(13) 0.0 0.0240(27) 0.0 0.072(6) loop_ _atom_type_symbol _atom_type_number_in_cell LA 9.364 SI 6.0 O 26.128 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.56 O4.35 Si' _chemical_formula_weight 314.55 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.032(4) . 3_555 N La1 La1 4.032(4) . 5_555 N La1 SI 3.274(7) . 1_555 N La1 SI 3.359(6) . 5_555 N La1 O1 2.769(6) . 5_555 N La1 O2 2.537(5) . 3_655 N La1 O3 2.631(4) . 1_555 N La1 O3 2.4850(26) . 6_555 N La1 O3 2.4850(26) . -3_555 N La1 O3 2.631(4) . -4_556 N La1 O4 2.3276(26) . 1_555 N La1 O5 2.53(18) . 4_554 N La1 O5 2.69(14) . 5_555 N La1 O5 2.50(19) . 6_554 N La1 O5 2.53(18) . -1_556 N La1 O5 2.69(14) . -2_556 N La1 O5 2.50(19) . -3_556 N La2 La2 3.600(10) . -2_565 N La2 La2 3.634(10) . -2_566 N La2 SI 3.343(5) . 2_554 N La2 SI 3.344(5) . 4_664 N La2 SI 3.343(5) . 6_564 N La2 O1 2.521(4) . 1_555 N La2 O1 2.521(4) . 3_665 N La2 O1 2.520(4) . 5_565 N La2 O2 2.576(4) . 2_554 N La2 O2 2.577(4) . 4_664 N La2 O2 2.576(4) . 6_564 N La2 O3 2.9391(31) . -1_665 N La2 O3 2.9381(31) . -3_565 N La2 O3 2.9388(31) . -5_555 N SI La1 3.274(7) . 1_555 N SI La1 3.359(6) . 3_555 N SI La2 3.343(5) . 2_655 N SI La2 3.344(5) . -1_665 N SI O1 1.618(7) . 1_555 N SI O2 1.616(5) . 1_555 N SI O3 1.619(4) . 1_555 N SI O3 1.619(4) . -4_556 N SI O5 1.73(16) . 6_554 N SI O5 1.73(16) . -3_556 N O1 La1 2.769(6) . 3_555 N O1 La2 2.521(4) . 1_555 N O1 La2 2.521(4) . -2_566 N O1 SI 1.618(7) . 1_555 N O2 La1 2.537(5) . 5_665 N O2 La2 2.576(4) . 2_655 N O2 La2 2.577(4) . -1_665 N O2 SI 1.616(5) . 1_555 N O3 La1 2.631(4) . 1_555 N O3 La1 2.4850(26) . 2_554 N O3 La2 2.9391(31) . -1_665 N O3 SI 1.619(4) . 1_555 N O3 O5 0.91(17) . 6_554 N O4 La1 2.3276(26) . 1_555 N O4 La1 2.3276(26) . 3_555 N O4 La1 2.3276(26) . 5_555 N O5 La1 2.50(19) . 2_555 N O5 La1 2.69(14) . 3_555 N O5 La1 2.53(18) . 4_555 N O5 SI 1.73(16) . 2_555 N O5 O3 0.91(17) . 2_555 N O5 O5 1.86(29) . -4_557 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 La1 O2 98.68(18) 5_555 . 3_655 N O1 La1 O3 148.71(7) 5_555 . 1_555 N O1 La1 O3 72.04(9) 5_555 . 6_555 N O1 La1 O3 72.04(9) 5_555 . -3_555 N O1 La1 O3 148.71(7) 5_555 . -4_556 N O1 La1 O4 110.23(14) 5_555 . 1_555 N O1 La1 O5 53(4) 5_555 . 4_554 N O1 La1 O5 89(4) 5_555 . 5_555 N O1 La1 O5 156.4(34) 5_555 . 6_554 N O1 La1 O5 53(4) 5_555 . -1_556 N O1 La1 O5 89(4) 5_555 . -2_556 N O1 La1 O5 156.4(34) 5_555 . -3_556 N O2 La1 O3 72.35(13) 3_655 . 1_555 N O2 La1 O3 83.78(12) 3_655 . 6_555 N O2 La1 O3 83.78(12) 3_655 . -3_555 N O2 La1 O3 72.35(13) 3_655 . -4_556 N O2 La1 O4 151.08(18) 3_655 . 1_555 N O2 La1 O5 143(4) 3_655 . 4_554 N O2 La1 O5 90(4) 3_655 . 5_555 N O2 La1 O5 90(4) 3_655 . 6_554 N O2 La1 O5 143(4) 3_655 . -1_556 N O2 La1 O5 90(4) 3_655 . -2_556 N O2 La1 O5 90(4) 3_655 . -3_556 N O3 La1 O3 133.97(15) 1_555 . 6_555 N O3 La1 O3 77.14(6) 1_555 . -3_555 N O3 La1 O3 58.49(13) 1_555 . -4_556 N O3 La1 O4 82.52(10) 1_555 . 1_555 N O3 La1 O5 117.1(34) 1_555 . 4_554 N O3 La1 O5 120(4) 1_555 . 5_555 N O3 La1 O5 20(4) 1_555 . 6_554 N O3 La1 O5 145(4) 1_555 . -1_556 N O3 La1 O5 61(4) 1_555 . -2_556 N O3 La1 O5 54.9(34) 1_555 . -3_556 N O3 La1 O3 139.53(19) 6_555 . -3_555 N O3 La1 O3 77.14(6) 6_555 . -4_556 N O3 La1 O4 104.69(11) 6_555 . 1_555 N O3 La1 O5 105.8(34) 6_555 . 4_554 N O3 La1 O5 20(4) 6_555 . 5_555 N O3 La1 O5 130.9(34) 6_555 . 6_554 N O3 La1 O5 65(4) 6_555 . -1_556 N O3 La1 O5 159(4) 6_555 . -2_556 N O3 La1 O5 87.5(35) 6_555 . -3_556 N O3 La1 O3 133.97(15) -3_555 . -4_556 N O3 La1 O4 104.69(11) -3_555 . 1_555 N O3 La1 O5 65(4) -3_555 . 4_554 N O3 La1 O5 159(4) -3_555 . 5_555 N O3 La1 O5 87.5(35) -3_555 . 6_554 N O3 La1 O5 105.8(34) -3_555 . -1_556 N O3 La1 O5 20(4) -3_555 . -2_556 N O3 La1 O5 130.9(34) -3_555 . -3_556 N O3 La1 O4 82.52(10) -4_556 . 1_555 N O3 La1 O5 145(4) -4_556 . 4_554 N O3 La1 O5 61(4) -4_556 . 5_555 N O3 La1 O5 54.9(34) -4_556 . 6_554 N O3 La1 O5 117.1(34) -4_556 . -1_556 N O3 La1 O5 120(4) -4_556 . -2_556 N O3 La1 O5 20(4) -4_556 . -3_556 N O4 La1 O5 62(4) 1_555 . 4_554 N O4 La1 O5 90(4) 1_555 . 5_555 N O4 La1 O5 63(4) 1_555 . 6_554 N O4 La1 O5 62(4) 1_555 . -1_556 N O4 La1 O5 90(4) 1_555 . -2_556 N O4 La1 O5 63(4) 1_555 . -3_556 N O5 La1 O5 111(6) 4_554 . 5_555 N O5 La1 O5 108(7) 4_554 . 6_554 N O5 La1 O5 43(7) 4_554 . -1_556 N O5 La1 O5 68(5) 4_554 . -2_556 N O5 La1 O5 125(6) 4_554 . -3_556 N O5 La1 O5 112(6) 5_555 . 6_554 N O5 La1 O5 68(5) 5_555 . -1_556 N O5 La1 O5 179(8) 5_555 . -2_556 N O5 La1 O5 69(4) 5_555 . -3_556 N O5 La1 O5 125(6) 6_554 . -1_556 N O5 La1 O5 69(4) 6_554 . -2_556 N O5 La1 O5 44(7) 6_554 . -3_556 N O5 La1 O5 111(6) -1_556 . -2_556 N O5 La1 O5 108(7) -1_556 . -3_556 N O5 La1 O5 112(6) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 136.11(11) -2_565 . 1_555 N La2 La2 O1 136.11(11) -2_565 . 3_665 N La2 La2 O1 136.15(11) -2_565 . 5_565 N La2 La2 O2 45.70(13) -2_565 . 2_554 N La2 La2 O2 45.69(13) -2_565 . 4_664 N La2 La2 O2 45.68(13) -2_565 . 6_564 N La2 La2 O1 43.88(11) -2_566 . 1_555 N La2 La2 O1 43.87(11) -2_566 . 3_665 N La2 La2 O1 43.89(11) -2_566 . 5_565 N La2 La2 O2 134.33(13) -2_566 . 2_554 N La2 La2 O2 134.29(13) -2_566 . 4_664 N La2 La2 O2 134.31(13) -2_566 . 6_564 N O1 La2 O1 73.77(18) 1_555 . 3_665 N O1 La2 O1 73.78(18) 1_555 . 5_565 N O1 La2 O2 124.18(11) 1_555 . 2_554 N O1 La2 O2 92.72(8) 1_555 . 4_664 N O1 La2 O2 154.26(13) 1_555 . 6_564 N O1 La2 O1 73.78(18) 3_665 . 5_565 N O1 La2 O2 154.30(13) 3_665 . 2_554 N O1 La2 O2 124.16(11) 3_665 . 4_664 N O1 La2 O2 92.74(8) 3_665 . 6_564 N O1 La2 O2 92.76(8) 5_565 . 2_554 N O1 La2 O2 154.28(13) 5_565 . 4_664 N O1 La2 O2 124.20(11) 5_565 . 6_564 N O2 La2 O2 76.59(20) 2_554 . 4_664 N O2 La2 O2 76.59(20) 2_554 . 6_564 N O2 La2 O2 76.58(20) 4_664 . 6_564 N O1 SI O2 112.4(5) 1_555 . 1_555 N O1 SI O3 110.37(25) 1_555 . 1_555 N O1 SI O3 110.37(25) 1_555 . -4_556 N O1 SI O5 91(7) 1_555 . 6_554 N O1 SI O5 91(7) 1_555 . -3_556 N O2 SI O3 109.19(28) 1_555 . 1_555 N O2 SI O3 109.19(28) 1_555 . -4_556 N O2 SI O5 140(6) 1_555 . 6_554 N O2 SI O5 140(6) 1_555 . -3_556 N O3 SI O3 105.1(4) 1_555 . -4_556 N O3 SI O5 31(6) 1_555 . 6_554 N O3 SI O5 90(5) 1_555 . -3_556 N O3 SI O5 90(5) -4_556 . 6_554 N O3 SI O5 31(6) -4_556 . -3_556 N O5 SI O5 65(10) 6_554 . -3_556 N La1 O1 La2 103.95(12) 3_555 . 1_555 N La1 O1 La2 103.96(12) 3_555 . -2_566 N La1 O1 SI 96.39(29) 3_555 . 1_555 N La2 O1 La2 92.24(23) 1_555 . -2_566 N La2 O1 SI 128.25(13) 1_555 . 1_555 N La2 O1 SI 128.23(13) -2_566 . 1_555 N La1 O2 La2 114.75(11) 5_665 . 2_655 N La1 O2 La2 114.74(11) 5_665 . -1_665 N La1 O2 SI 125.4(4) 5_665 . 1_555 N La2 O2 La2 88.62(26) 2_655 . -1_665 N La2 O2 SI 103.36(25) 2_655 . 1_555 N La2 O2 SI 103.38(25) -1_665 . 1_555 N La1 O3 La1 114.41(18) 1_555 . 2_554 N La1 O3 SI 97.97(19) 1_555 . 1_555 N La1 O3 O5 72(12) 1_555 . 6_554 N La1 O3 SI 143.28(25) 2_554 . 1_555 N La1 O3 O5 93(9) 2_554 . 6_554 N SI O3 O5 81(10) 1_555 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O5 La1 112(7) 2_555 . 3_555 N La1 O5 La1 107(6) 2_555 . 4_555 N La1 O5 SI 100(8) 2_555 . 2_555 N La1 O5 O3 88(13) 2_555 . 2_555 N La1 O5 La1 111(6) 3_555 . 4_555 N La1 O5 SI 123(8) 3_555 . 2_555 N La1 O5 O3 67(8) 3_555 . 2_555 N La1 O5 SI 103(8) 4_555 . 2_555 N La1 O5 O3 164(16) 4_555 . 2_555 N SI O5 O3 68(10) 2_555 . 2_555 N data_SR2GE_NPD_RX_publ _database_code_depnum_ccdc_archive 'CCDC 266926' _pd_block_id 2004-06-11T10:20|SR2GE_NPD_RX|La8Sr2Ge6O26|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2004-06-11T10:20 _audit_author_name La8Sr2Ge6O26 _audit_update_record ; 2004-06-11T10:20 Initial CIF as created by GSAS2CIF ; #data_SR2GE_NPD_RX_overall _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 101 _refine_ls_goodness_of_fit_all 1.75 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0394 _pd_proc_ls_prof_wR_factor 0.0250 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ #_pd_phase_block_id #2004-06-11T10:20|SR2GE_NPD_RX_phase1|La8Sr2Ge6O26|| # pointers to the diffraction patterns #loop_ #_pd_block_diffractogram_id #2004-06-11T10:20|SR2GE_NPD_RX_H_01|La8Sr2Ge6O26|TOF #2004-06-11T10:20|SR2GE_NPD_RX_H_02|La8Sr2Ge6O26|TOF #2004-06-11T10:20|SR2GE_NPD_RX_H_09|La8Sr2Ge6O26|RX_LAB # Information for phase 1 #data_SR2GE_NPD_RX_phase_1 #_pd_block_id #2004-06-11T10:20|SR2GE_NPD_RX_phase1|La8Sr2Ge6O26|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2004-06-11T10:20|SR2GE_NPD_RX_H_01|La8Sr2Ge6O26|TOF #2004-06-11T10:20|SR2GE_NPD_RX_H_02|La8Sr2Ge6O26|TOF #2004-06-11T10:20|SR2GE_NPD_RX_H_09|La8Sr2Ge6O26|RX_LAB _pd_phase_name 'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP' _cell_length_a 9.91268(12) _cell_length_b 9.91268 _cell_length_c 7.31937(10) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 622.85461 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23088(9) -0.01023(11) 0.25 0.8 Uani 0.00319 6 LA La2 0.3333 0.6667 0.00067(18) 0.8 Uani 0.01112 4 GE Ge 0.40045(10) 0.37199(9) 0.25 1.0 Uani 0.00371 6 O O1 0.31396(18) 0.48763(18) 0.25 1.0 Uani 0.01168 6 O O2 0.60277(15) 0.47655(17) 0.25 1.0 Uani 0.00991 6 O O3 0.33948(15) 0.24730(13) 0.06172(12) 1.0 Uani 0.01698 12 O O4 0.0 0.0 0.25 0.998(9) Uani 0.01549 2 SR Sr1 0.23088(9) -0.01023(11) 0.25 0.2 Uani 0.00319 6 SR Sr2 0.33333 0.66667 0.00067(18) 0.2 Uani 0.01112 4 O O5 0.005 0.242 0.61 0.0003(15) Uiso 0.025 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0031(4) 0.00010(27) 0.0 0.00277(34) 0.0 0.00192(27) La2 0.01292(31) 0.00646(16) 0.0 0.01292(31) 0.0 0.0075(5) Ge 0.0033(4) 0.00193(35) 0.0 0.0033(4) 0.0 0.00490(29) O1 0.0226(8) 0.0164(8) 0.0 0.0117(8) 0.0 0.0113(6) O2 0.0023(6) 0.0000(5) 0.0 0.0034(6) 0.0 0.0221(8) O3 0.0354(7) 0.0160(4) -0.0149(4) 0.0132(5) -0.00967(34) 0.0074(4) O4 0.0070(7) 0.00184(35) 0.0 0.0070(7) 0.0 0.0302(16) Sr1 0.0031(4) 0.00009(27) 0.0 0.00277(34) 0.0 0.00192(27) Sr2 0.01292(31) 0.00646(16) 0.0 0.01292(31) 0.0 0.0075(5) loop_ _atom_type_symbol _atom_type_number_in_cell LA 8.0 GE 6.0 O 26.0 SR 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge La1.33 O4.33 Sr0.33' _chemical_formula_weight 356.33 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0548(12) . 3_555 N La1 La1 4.0548(12) . 5_555 N La1 Ge 3.2882(12) . 1_555 N La1 Ge 3.4099(13) . 5_555 N La1 O1 2.7711(18) . 5_555 N La1 O2 2.5135(16) . 3_655 N La1 O3 2.6128(14) . 1_555 N La1 O3 2.4544(9) . 6_555 N La1 O3 2.4544(9) . -3_555 N La1 O3 2.6128(14) . -4_556 N La1 O4 2.3410(7) . 1_555 N La1 Sr1 4.3444(4) . 2_554 N La1 Sr1 4.3444(4) . 2_555 N La1 Sr1 4.0548(12) . 3_555 N La1 Sr1 4.0548(12) . 5_555 N La1 Sr1 4.3444(4) . 6_554 N La1 Sr1 4.3444(4) . 6_555 N La1 Sr2 4.2275(9) . 1_545 N La1 Sr2 4.3490(9) . 2_655 N La1 Sr2 4.3490(9) . -1_665 N La1 Sr2 4.2276(9) . -2_556 N La1 O5 2.5345(8) . 4_554 N La1 O5 2.63558(4) . 5_555 N La1 O5 2.6074(8) . 6_554 N La1 O5 2.5345(8) . -1_556 N La1 O5 2.63558(4) . -2_556 N La1 O5 2.6074(8) . -3_556 N La2 La2 3.6695(26) . -2_565 N La2 La2 3.6498(26) . -2_566 N La2 Ge 3.3893(10) . 2_554 N La2 Ge 3.3898(10) . 4_664 N La2 Ge 3.3890(10) . 6_564 N La2 O1 2.4855(13) . 1_555 N La2 O1 2.4852(13) . 3_665 N La2 O1 2.4848(13) . 5_565 N La2 O2 2.5847(14) . 2_554 N La2 O2 2.5854(14) . 4_664 N La2 O2 2.5849(14) . 6_564 N La2 O3 2.9481(13) . -1_665 N La2 O3 2.9472(13) . -3_565 N La2 O3 2.9479(13) . -5_555 N La2 Sr1 4.2270(9) . 1_565 N La2 Sr1 4.3494(9) . 2_554 N La2 Sr1 4.2277(9) . 3_555 N La2 Sr1 4.3491(9) . 4_664 N La2 Sr1 4.2279(9) . 5_665 N La2 Sr1 4.3485(9) . 6_564 N La2 Sr2 0.00057 . 1_555 N La2 Sr2 3.6695(26) . -2_565 N La2 Sr2 3.6498(26) . -2_566 N Ge La1 3.2882(12) . 1_555 N Ge La1 3.4099(13) . 3_555 N Ge La2 3.3890(10) . 2_655 N Ge La2 3.3898(10) . -1_665 N Ge O1 1.7412(12) . 1_555 N Ge O2 1.7371(15) . 1_555 N Ge O3 1.7450(10) . 1_555 N Ge O3 1.7450(10) . -4_556 N Ge Sr1 3.2882(12) . 1_555 N Ge Sr1 3.4099(13) . 3_555 N Ge Sr1 3.7595(11) . 5_665 N Ge Sr2 3.7748(9) . 1_555 N Ge Sr2 3.3894(10) . 2_655 N Ge Sr2 3.3894(10) . -1_665 N Ge Sr2 3.7748(9) . -2_566 N Ge O5 1.7905(7) . 6_554 N Ge O5 1.7905(7) . -3_556 N O1 La1 2.7711(18) . 3_555 N O1 La2 2.4855(13) . 1_555 N O1 La2 2.4852(13) . -2_566 N O1 Ge 1.7412(12) . 1_555 N O1 Sr1 2.7711(18) . 3_555 N O1 Sr2 2.4852(13) . 1_555 N O1 Sr2 2.4852(13) . -2_566 N O2 La1 2.5135(16) . 5_665 N O2 La2 2.5849(14) . 2_655 N O2 La2 2.5854(14) . -1_665 N O2 Ge 1.7371(15) . 1_555 N O2 Sr1 2.5135(16) . 5_665 N O2 Sr2 2.5850(14) . 2_655 N O2 Sr2 2.5850(14) . -1_665 N O3 La1 2.6128(14) . 1_555 N O3 La1 2.4544(9) . 2_554 N O3 La2 2.9481(13) . -1_665 N O3 Ge 1.7450(10) . 1_555 N O3 Sr1 2.6128(14) . 1_555 N O3 Sr1 2.4544(9) . 2_554 N O3 Sr2 2.9477(13) . -1_665 N O3 O5 0.9850(12) . 6_554 N O4 La1 2.3410(7) . 1_555 N O4 La1 2.3410(7) . 3_555 N O4 La1 2.3410(7) . 5_555 N O4 Sr1 2.3410(7) . 1_555 N O4 Sr1 2.3410(7) . 3_555 N O4 Sr1 2.3410(7) . 5_555 N Sr1 La1 4.3444(4) . 2_554 N Sr1 La1 4.3444(4) . 2_555 N Sr1 La1 4.0548(12) . 3_555 N Sr1 La1 4.0548(12) . 5_555 N Sr1 La1 4.3444(4) . 6_554 N Sr1 La1 4.3444(4) . 6_555 N Sr1 La2 4.2270(9) . 1_545 N Sr1 La2 4.3485(9) . 2_655 N Sr1 La2 4.3491(9) . -1_665 N Sr1 La2 4.2277(9) . -2_556 N Sr1 Ge 3.2882(12) . 1_555 N Sr1 Ge 3.7595(11) . 3_655 N Sr1 Ge 3.4099(13) . 5_555 N Sr1 O1 2.7711(18) . 5_555 N Sr1 O2 2.5135(16) . 3_655 N Sr1 O3 2.6128(14) . 1_555 N Sr1 O3 2.4544(9) . 6_555 N Sr1 O3 2.4544(9) . -3_555 N Sr1 O3 2.6128(14) . -4_556 N Sr1 O4 2.3410(7) . 1_555 N Sr1 Sr1 4.3444(4) . 2_554 N Sr1 Sr1 4.3444(4) . 2_555 N Sr1 Sr1 4.0548(12) . 3_555 N Sr1 Sr1 4.0548(12) . 5_555 N Sr1 Sr1 4.3444(4) . 6_554 N Sr1 Sr1 4.3444(4) . 6_555 N Sr1 Sr2 4.2275(9) . 1_545 N Sr1 Sr2 4.3490(9) . 2_655 N Sr1 Sr2 4.3490(9) . -1_665 N Sr1 Sr2 4.2276(9) . -2_556 N Sr1 O5 2.5345(8) . 4_554 N Sr1 O5 2.63558(4) . 5_555 N Sr1 O5 2.6074(8) . 6_554 N Sr1 O5 2.5345(8) . -1_556 N Sr1 O5 2.63558(4) . -2_556 N Sr1 O5 2.6074(8) . -3_556 N Sr2 La1 4.2275(9) . 1_565 N Sr2 La1 4.3490(9) . 2_554 N Sr2 La1 4.2276(9) . 3_555 N Sr2 La1 4.3490(9) . 4_664 N Sr2 La1 4.2276(9) . 5_665 N Sr2 La1 4.3490(9) . 6_564 N Sr2 La2 0.00057 . 1_555 N Sr2 La2 3.6695(26) . -2_565 N Sr2 La2 3.6498(26) . -2_566 N Sr2 Ge 3.7748(9) . 1_555 N Sr2 Ge 3.3894(10) . 2_554 N Sr2 Ge 3.7748(9) . 3_665 N Sr2 Ge 3.3894(10) . 4_664 N Sr2 Ge 3.7748(9) . 5_565 N Sr2 Ge 3.3894(10) . 6_564 N Sr2 O1 2.4852(13) . 1_555 N Sr2 O1 2.4852(13) . 3_665 N Sr2 O1 2.4852(13) . 5_565 N Sr2 O2 2.5850(14) . 2_554 N Sr2 O2 2.5850(14) . 4_664 N Sr2 O2 2.5850(14) . 6_564 N Sr2 O3 2.9477(13) . -1_665 N Sr2 O3 2.9477(13) . -3_565 N Sr2 O3 2.9477(13) . -5_555 N Sr2 Sr1 4.2275(9) . 1_565 N Sr2 Sr1 4.3490(9) . 2_554 N Sr2 Sr1 4.2276(9) . 3_555 N Sr2 Sr1 4.3490(9) . 4_664 N Sr2 Sr1 4.2276(9) . 5_665 N Sr2 Sr1 4.3490(9) . 6_564 N Sr2 Sr2 3.6695(26) . -2_565 N Sr2 Sr2 3.6498(26) . -2_566 N O5 La1 2.6074(8) . 2_555 N O5 La1 2.63558(4) . 3_555 N O5 La1 2.5345(8) . 4_555 N O5 Ge 1.7905(7) . 2_555 N O5 O3 0.9850(12) . 2_555 N O5 Sr1 2.6074(8) . 2_555 N O5 Sr1 2.63558(4) . 3_555 N O5 Sr1 2.5345(8) . 4_555 N O5 O5 2.049420(30) . -4_557 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 La1 O3 70.94(4) 3_655 . 1_555 N O2 La1 O3 85.899(33) 3_655 . 6_555 N O2 La1 O3 85.899(33) 3_655 . -3_555 N O2 La1 O3 70.94(4) 3_655 . -4_556 N O2 La1 O4 150.07(6) 3_655 . 1_555 N O2 La1 O5 141.36(4) 3_655 . 4_554 N O2 La1 O5 88.877(16) 3_655 . 5_555 N O2 La1 O5 89.95(4) 3_655 . 6_554 N O2 La1 O5 141.36(4) 3_655 . -1_556 N O2 La1 O5 88.877(16) 3_655 . -2_556 N O2 La1 O5 89.95(4) 3_655 . -3_556 N O3 La1 O3 138.64(5) 1_555 . 6_555 N O3 La1 O3 76.700(21) 1_555 . -3_555 N O3 La1 O3 63.66(4) 1_555 . -4_556 N O3 La1 O4 83.79(4) 1_555 . 1_555 N O3 La1 O5 114.525(25) 1_555 . 4_554 N O3 La1 O5 120.92(4) 1_555 . 5_555 N O3 La1 O5 21.753(27) 1_555 . 6_554 N O3 La1 O5 147.31(4) 1_555 . -1_556 N O3 La1 O5 57.268(21) 1_555 . -2_556 N O3 La1 O5 59.054(29) 1_555 . -3_556 N O3 La1 O3 136.74(7) 6_555 . -3_555 N O3 La1 O3 76.700(21) 6_555 . -4_556 N O3 La1 O4 104.027(34) 6_555 . 1_555 N O3 La1 O5 105.05(4) 6_555 . 4_554 N O3 La1 O5 21.945(29) 6_555 . 5_555 N O3 La1 O5 134.25(4) 6_555 . 6_554 N O3 La1 O5 60.525(29) 6_555 . -1_556 N O3 La1 O5 158.62(5) 6_555 . -2_556 N O3 La1 O5 88.114(31) 6_555 . -3_556 N O3 La1 O3 138.64(5) -3_555 . -4_556 N O3 La1 O4 104.027(34) -3_555 . 1_555 N O3 La1 O5 60.525(29) -3_555 . 4_554 N O3 La1 O5 158.62(5) -3_555 . 5_555 N O3 La1 O5 88.114(31) -3_555 . 6_554 N O3 La1 O5 105.05(4) -3_555 . -1_556 N O3 La1 O5 21.945(29) -3_555 . -2_556 N O3 La1 O5 134.25(4) -3_555 . -3_556 N O3 La1 O4 83.79(4) -4_556 . 1_555 N O3 La1 O5 147.31(4) -4_556 . 4_554 N O3 La1 O5 57.268(21) -4_556 . 5_555 N O3 La1 O5 59.054(29) -4_556 . 6_554 N O3 La1 O5 114.525(25) -4_556 . -1_556 N O3 La1 O5 120.92(4) -4_556 . -2_556 N O3 La1 O5 21.753(27) -4_556 . -3_556 N O4 La1 O5 63.925(18) 1_555 . 4_554 N O4 La1 O5 90.717(14) 1_555 . 5_555 N O4 La1 O5 62.745(18) 1_555 . 6_554 N O4 La1 O5 63.925(18) 1_555 . -1_556 N O4 La1 O5 90.717(14) 1_555 . -2_556 N O4 La1 O5 62.745(18) 1_555 . -3_556 N O5 La1 O5 115.073(28) 4_554 . 5_555 N O5 La1 O5 106.224(18) 4_554 . 6_554 N O5 La1 O5 47.696(16) 4_554 . -1_556 N O5 La1 O5 67.378(11) 4_554 . -2_556 N O5 La1 O5 126.668(27) 4_554 . -3_556 N O5 La1 O5 112.623(28) 5_555 . 6_554 N O5 La1 O5 67.378(11) 5_555 . -1_556 N O5 La1 O5 177.53(4) 5_555 . -2_556 N O5 La1 O5 66.349(12) 5_555 . -3_556 N O5 La1 O5 126.668(27) 6_554 . -1_556 N O5 La1 O5 66.349(12) 6_554 . -2_556 N O5 La1 O5 46.284(16) 6_554 . -3_556 N O5 La1 O5 115.073(28) -1_556 . -2_556 N O5 La1 O5 106.224(18) -1_556 . -3_556 N O5 La1 O5 112.623(28) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 137.235(30) -2_565 . 1_555 N La2 La2 O1 137.239(31) -2_565 . 3_665 N La2 La2 O1 137.273(31) -2_565 . 5_565 N La2 La2 O2 44.792(32) -2_565 . 2_554 N La2 La2 O2 44.781(32) -2_565 . 4_664 N La2 La2 O2 44.778(32) -2_565 . 6_564 N La2 La2 Sr2 89.976(7) -2_565 . 1_555 N La2 La2 Sr2 0.0 -2_565 . -2_565 N La2 La2 Sr2 179.972 -2_565 . -2_566 N La2 La2 O1 42.752(31) -2_566 . 1_555 N La2 La2 O1 42.743(31) -2_566 . 3_665 N La2 La2 O1 42.757(31) -2_566 . 5_565 N La2 La2 O2 135.237(32) -2_566 . 2_554 N La2 La2 O2 135.196(32) -2_566 . 4_664 N La2 La2 O2 135.216(32) -2_566 . 6_564 N La2 La2 Sr2 89.976(7) -2_566 . 1_555 N La2 La2 Sr2 179.972 -2_566 . -2_565 N La2 La2 Sr2 0.0 -2_566 . -2_566 N O1 La2 O1 72.01(5) 1_555 . 3_665 N O1 La2 O1 72.01(5) 1_555 . 5_565 N O1 La2 O2 125.30(4) 1_555 . 2_554 N O1 La2 O2 94.666(32) 1_555 . 4_664 N O1 La2 O2 154.67(4) 1_555 . 6_564 N O1 La2 Sr2 56.529(31) 1_555 . 1_555 N O1 La2 Sr2 137.234(30) 1_555 . -2_565 N O1 La2 Sr2 42.751(30) 1_555 . -2_566 N O1 La2 O1 72.02(5) 3_665 . 5_565 N O1 La2 O2 154.72(4) 3_665 . 2_554 N O1 La2 O2 125.28(4) 3_665 . 4_664 N O1 La2 O2 94.686(32) 3_665 . 6_564 N O1 La2 Sr2 86.15(4) 3_665 . 1_555 N O1 La2 Sr2 137.247(31) 3_665 . -2_565 N O1 La2 Sr2 42.751(31) 3_665 . -2_566 N O1 La2 O2 94.699(32) 5_565 . 2_554 N O1 La2 O2 154.69(4) 5_565 . 4_664 N O1 La2 O2 125.32(4) 5_565 . 6_564 N O1 La2 Sr2 128.178(34) 5_565 . 1_555 N O1 La2 Sr2 137.266(31) 5_565 . -2_565 N O1 La2 Sr2 42.750(31) 5_565 . -2_566 N O2 La2 O2 75.18(5) 2_554 . 4_664 N O2 La2 O2 75.19(5) 2_554 . 6_564 N O2 La2 Sr2 118.38(4) 2_554 . 1_555 N O2 La2 Sr2 44.784(32) 2_554 . -2_565 N O2 La2 Sr2 135.229(32) 2_554 . -2_566 N O2 La2 O2 75.18(5) 4_664 . 6_564 N O2 La2 Sr2 46.52(4) 4_664 . 1_555 N O2 La2 Sr2 44.784(32) 4_664 . -2_565 N O2 La2 Sr2 135.199(32) 4_664 . -2_566 N O2 La2 Sr2 102.219(32) 6_564 . 1_555 N O2 La2 Sr2 44.784(32) 6_564 . -2_565 N O2 La2 Sr2 135.222(32) 6_564 . -2_566 N Sr2 La2 Sr2 89.9956 1_555 . -2_565 N Sr2 La2 Sr2 89.9956 1_555 . -2_566 N Sr2 La2 Sr2 180.0 -2_565 . -2_566 N O1 Ge O2 114.13(9) 1_555 . 1_555 N O1 Ge O3 110.86(6) 1_555 . 1_555 N O1 Ge O3 110.86(6) 1_555 . -4_556 N O1 Ge Sr1 128.48(7) 1_555 . 1_555 N O1 Ge Sr1 54.00(6) 1_555 . 3_555 N O1 Ge Sr2 137.89(4) 1_555 . 2_655 N O1 Ge Sr2 137.89(4) 1_555 . -1_665 N O1 Ge O5 87.44(5) 1_555 . 6_554 N O1 Ge O5 87.44(5) 1_555 . -3_556 N O2 Ge O3 108.08(6) 1_555 . 1_555 N O2 Ge O3 108.08(6) 1_555 . -4_556 N O2 Ge Sr1 117.39(6) 1_555 . 1_555 N O2 Ge Sr1 168.12(6) 1_555 . 3_555 N O2 Ge Sr2 48.37(4) 1_555 . 2_655 N O2 Ge Sr2 48.37(4) 1_555 . -1_665 N O2 Ge O5 139.96(4) 1_555 . 6_554 N O2 Ge O5 139.96(4) 1_555 . -3_556 N O3 Ge O3 104.32(9) 1_555 . -4_556 N O3 Ge Sr1 52.22(4) 1_555 . 1_555 N O3 Ge Sr1 78.77(5) 1_555 . 3_555 N O3 Ge Sr2 111.16(5) 1_555 . 2_655 N O3 Ge Sr2 60.39(5) 1_555 . -1_665 N O3 Ge O5 32.32(4) 1_555 . 6_554 N O3 Ge O5 93.38(6) 1_555 . -3_556 N O3 Ge Sr1 52.22(4) -4_556 . 1_555 N O3 Ge Sr1 78.77(5) -4_556 . 3_555 N O3 Ge Sr2 60.39(5) -4_556 . 2_655 N O3 Ge Sr2 111.16(5) -4_556 . -1_665 N O3 Ge O5 93.38(6) -4_556 . 6_554 N O3 Ge O5 32.32(4) -4_556 . -3_556 N Sr1 Ge Sr1 74.486(28) 1_555 . 3_555 N Sr1 Ge Sr2 81.262(17) 1_555 . 2_655 N Sr1 Ge Sr2 81.262(17) 1_555 . -1_665 N Sr1 Ge O5 52.183(21) 1_555 . 6_554 N Sr1 Ge O5 52.183(21) 1_555 . -3_556 N Sr1 Ge Sr2 139.131(21) 3_555 . 2_655 N Sr1 Ge Sr2 139.131(21) 3_555 . -1_665 N Sr1 Ge O5 46.472(20) 3_555 . 6_554 N Sr1 Ge O5 46.472(20) 3_555 . -3_556 N Sr2 Ge Sr2 65.55(4) 2_655 . -1_665 N Sr2 Ge O5 131.835(32) 2_655 . 6_554 N Sr2 Ge O5 92.715(21) 2_655 . -3_556 N Sr2 Ge O5 92.715(21) -1_665 . 6_554 N Sr2 Ge O5 131.835(32) -1_665 . -3_556 N O5 Ge O5 69.822(31) 6_554 . -3_556 N La2 O1 La2 94.49(6) 1_555 . -2_566 N La2 O1 Ge 125.64(4) 1_555 . 1_555 N La2 O1 Sr1 106.95(4) 1_555 . 3_555 N La2 O1 Sr2 0.0 1_555 . 1_555 N La2 O1 Sr2 94.49(6) 1_555 . -2_566 N La2 O1 Ge 125.62(4) -2_566 . 1_555 N La2 O1 Sr1 106.97(4) -2_566 . 3_555 N La2 O1 Sr2 94.50(6) -2_566 . 1_555 N La2 O1 Sr2 0.0 -2_566 . -2_566 N Ge O1 Sr1 95.45(7) 1_555 . 3_555 N Ge O1 Sr2 125.63(4) 1_555 . 1_555 N Ge O1 Sr2 125.63(4) 1_555 . -2_566 N Sr1 O1 Sr2 106.96(4) 3_555 . 1_555 N Sr1 O1 Sr2 106.96(4) 3_555 . -2_566 N Sr2 O1 Sr2 94.50(6) 1_555 . -2_566 N La1 O2 La2 117.08(4) 5_665 . 2_655 N La1 O2 La2 117.07(4) 5_665 . -1_665 N La1 O2 Ge 123.34(9) 5_665 . 1_555 N La1 O2 Sr1 0.0 5_665 . 5_665 N La1 O2 Sr2 117.07(4) 5_665 . 2_655 N La1 O2 Sr2 117.07(4) 5_665 . -1_665 N La2 O2 La2 90.43(6) 2_655 . -1_665 N La2 O2 Ge 101.47(5) 2_655 . 1_555 N La2 O2 Sr1 117.08(4) 2_655 . 5_665 N La2 O2 Sr2 0.0 2_655 . 2_655 N La2 O2 Sr2 90.44(6) 2_655 . -1_665 N La2 O2 Ge 101.49(5) -1_665 . 1_555 N La2 O2 Sr1 117.07(4) -1_665 . 5_665 N La2 O2 Sr2 90.42(6) -1_665 . 2_655 N La2 O2 Sr2 0.0 -1_665 . -1_665 N Ge O2 Sr1 123.34(9) 1_555 . 5_665 N Ge O2 Sr2 101.48(5) 1_555 . 2_655 N Ge O2 Sr2 101.48(5) 1_555 . -1_665 N Sr1 O2 Sr2 117.07(4) 5_665 . 2_655 N Sr1 O2 Sr2 117.07(4) 5_665 . -1_665 N Sr2 O2 Sr2 90.43(6) 2_655 . -1_665 N La1 O3 La1 118.01(5) 1_555 . 2_554 N La1 O3 Ge 95.92(5) 1_555 . 1_555 N La1 O3 Sr1 0.0 1_555 . 1_555 N La1 O3 Sr1 118.01(5) 1_555 . 2_554 N La1 O3 Sr2 102.74(4) 1_555 . -1_665 N La1 O3 O5 78.81(7) 1_555 . 6_554 N La1 O3 Ge 140.04(6) 2_554 . 1_555 N La1 O3 Sr1 118.01(5) 2_554 . 1_555 N La1 O3 Sr1 0.0 2_554 . 2_554 N La1 O3 Sr2 102.61(5) 2_554 . -1_665 N La1 O3 O5 89.43(6) 2_554 . 6_554 N Ge O3 Sr1 95.92(5) 1_555 . 1_555 N Ge O3 Sr1 140.04(6) 1_555 . 2_554 N Ge O3 Sr2 88.63(6) 1_555 . -1_665 N Ge O3 O5 76.38(6) 1_555 . 6_554 N Sr1 O3 Sr1 118.01(5) 1_555 . 2_554 N Sr1 O3 Sr2 102.74(4) 1_555 . -1_665 N Sr1 O3 O5 78.81(7) 1_555 . 6_554 N Sr1 O3 Sr2 102.61(5) 2_554 . -1_665 N Sr1 O3 O5 89.43(6) 2_554 . 6_554 N Sr2 O3 O5 165.01(7) -1_665 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 Sr1 0.0 1_555 . 1_555 N La1 O4 Sr1 120.0 1_555 . 3_555 N La1 O4 Sr1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 3_555 . 1_555 N La1 O4 Sr1 0.0 3_555 . 3_555 N La1 O4 Sr1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 5_555 . 1_555 N La1 O4 Sr1 120.0 5_555 . 3_555 N La1 O4 Sr1 0.0 5_555 . 5_555 N Sr1 O4 Sr1 120.0 1_555 . 3_555 N Sr1 O4 Sr1 120.0 1_555 . 5_555 N Sr1 O4 Sr1 120.0 3_555 . 5_555 N Ge Sr1 Ge 165.514(28) 1_555 . 5_555 N Ge Sr1 O1 163.93(4) 1_555 . 5_555 N Ge Sr1 O2 65.95(4) 1_555 . 3_655 N Ge Sr1 O3 31.861(21) 1_555 . 1_555 N Ge Sr1 O3 107.520(34) 1_555 . 6_555 N Ge Sr1 O3 107.520(34) 1_555 . -3_555 N Ge Sr1 O3 31.861(21) 1_555 . -4_556 N Ge Sr1 O4 84.126(29) 1_555 . 1_555 N Ge Sr1 Sr1 54.126(29) 1_555 . 3_555 N Ge Sr1 Sr1 114.126(29) 1_555 . 5_555 N Ge Sr1 Sr2 134.020(22) 1_555 . 1_545 N Ge Sr1 Sr2 134.020(22) 1_555 . -2_556 N Ge Sr1 O5 138.842(24) 1_555 . 4_554 N Ge Sr1 O5 89.074(21) 1_555 . 5_555 N Ge Sr1 O5 32.853(15) 1_555 . 6_554 N Ge Sr1 O5 138.842(24) 1_555 . -1_556 N Ge Sr1 O5 89.074(21) 1_555 . -2_556 N Ge Sr1 O5 32.853(15) 1_555 . -3_556 N Ge Sr1 O1 30.553(26) 5_555 . 5_555 N Ge Sr1 O2 128.54(5) 5_555 . 3_655 N Ge Sr1 O3 144.783(25) 5_555 . 1_555 N Ge Sr1 O3 76.215(33) 5_555 . 6_555 N Ge Sr1 O3 76.215(33) 5_555 . -3_555 N Ge Sr1 O3 144.783(25) 5_555 . -4_556 N Ge Sr1 O4 81.388(27) 5_555 . 1_555 N Ge Sr1 Sr1 111.388(27) 5_555 . 3_555 N Ge Sr1 Sr1 51.388(27) 5_555 . 5_555 N Ge Sr1 Sr2 58.065(18) 5_555 . 1_545 N Ge Sr1 Sr2 58.065(18) 5_555 . -2_556 N Ge Sr1 O5 30.811(14) 5_555 . 4_554 N Ge Sr1 O5 91.101(21) 5_555 . 5_555 N Ge Sr1 O5 136.040(25) 5_555 . 6_554 N Ge Sr1 O5 30.811(14) 5_555 . -1_556 N Ge Sr1 O5 91.101(21) 5_555 . -2_556 N Ge Sr1 O5 136.040(25) 5_555 . -3_556 N O1 Sr1 O2 97.99(5) 5_555 . 3_655 N O1 Sr1 O3 145.294(26) 5_555 . 1_555 N O1 Sr1 O3 69.626(35) 5_555 . 6_555 N O1 Sr1 O3 69.626(35) 5_555 . -3_555 N O1 Sr1 O3 145.294(26) 5_555 . -4_556 N O1 Sr1 O4 111.94(4) 5_555 . 1_555 N O1 Sr1 Sr1 141.94(4) 5_555 . 3_555 N O1 Sr1 Sr1 81.94(4) 5_555 . 5_555 N O1 Sr1 Sr2 34.215(20) 5_555 . 1_545 N O1 Sr1 Sr2 34.215(20) 5_555 . -2_556 N O1 Sr1 O5 54.566(26) 5_555 . 4_554 N O1 Sr1 O5 90.664(20) 5_555 . 5_555 N O1 Sr1 O5 155.608(15) 5_555 . 6_554 N O1 Sr1 O5 54.566(26) 5_555 . -1_556 N O1 Sr1 O5 90.664(20) 5_555 . -2_556 N O1 Sr1 O5 155.608(15) 5_555 . -3_556 N O2 Sr1 O3 70.94(4) 3_655 . 1_555 N O2 Sr1 O3 85.899(33) 3_655 . 6_555 N O2 Sr1 O3 85.899(33) 3_655 . -3_555 N O2 Sr1 O3 70.94(4) 3_655 . -4_556 N O2 Sr1 O4 150.07(6) 3_655 . 1_555 N O2 Sr1 Sr1 120.07(6) 3_655 . 3_555 N O2 Sr1 Sr1 179.94060(10) 3_655 . 5_555 N O2 Sr1 Sr2 76.000(34) 3_655 . 1_545 N O2 Sr1 Sr2 76.000(34) 3_655 . -2_556 N O2 Sr1 O5 141.36(4) 3_655 . 4_554 N O2 Sr1 O5 88.877(16) 3_655 . 5_555 N O2 Sr1 O5 89.95(4) 3_655 . 6_554 N O2 Sr1 O5 141.36(4) 3_655 . -1_556 N O2 Sr1 O5 88.877(16) 3_655 . -2_556 N O2 Sr1 O5 89.95(4) 3_655 . -3_556 N O3 Sr1 O3 138.64(5) 1_555 . 6_555 N O3 Sr1 O3 76.700(21) 1_555 . -3_555 N O3 Sr1 O3 63.66(4) 1_555 . -4_556 N O3 Sr1 O4 83.79(4) 1_555 . 1_555 N O3 Sr1 Sr1 59.00(4) 1_555 . 3_555 N O3 Sr1 Sr1 109.124(34) 1_555 . 5_555 N O3 Sr1 Sr2 112.016(28) 1_555 . 1_545 N O3 Sr1 Sr2 146.12(4) 1_555 . -2_556 N O3 Sr1 O5 114.525(25) 1_555 . 4_554 N O3 Sr1 O5 120.92(4) 1_555 . 5_555 N O3 Sr1 O5 21.753(27) 1_555 . 6_554 N O3 Sr1 O5 147.31(4) 1_555 . -1_556 N O3 Sr1 O5 57.268(21) 1_555 . -2_556 N O3 Sr1 O5 59.054(29) 1_555 . -3_556 N O3 Sr1 O3 136.74(7) 6_555 . -3_555 N O3 Sr1 O3 76.700(21) 6_555 . -4_556 N O3 Sr1 O4 104.027(34) 6_555 . 1_555 N O3 Sr1 Sr1 110.411(34) 6_555 . 3_555 N O3 Sr1 Sr1 94.07(4) 6_555 . 5_555 N O3 Sr1 Sr2 94.00(4) 6_555 . 1_545 N O3 Sr1 Sr2 42.88(4) 6_555 . -2_556 N O3 Sr1 O5 105.05(4) 6_555 . 4_554 N O3 Sr1 O5 21.945(29) 6_555 . 5_555 N O3 Sr1 O5 134.25(4) 6_555 . 6_554 N O3 Sr1 O5 60.525(29) 6_555 . -1_556 N O3 Sr1 O5 158.62(5) 6_555 . -2_556 N O3 Sr1 O5 88.114(31) 6_555 . -3_556 N O3 Sr1 O3 138.64(5) -3_555 . -4_556 N O3 Sr1 O4 104.027(34) -3_555 . 1_555 N O3 Sr1 Sr1 110.411(34) -3_555 . 3_555 N O3 Sr1 Sr1 94.07(4) -3_555 . 5_555 N O3 Sr1 Sr2 42.88(4) -3_555 . 1_545 N O3 Sr1 Sr2 94.00(4) -3_555 . -2_556 N O3 Sr1 O5 60.525(29) -3_555 . 4_554 N O3 Sr1 O5 158.62(5) -3_555 . 5_555 N O3 Sr1 O5 88.114(31) -3_555 . 6_554 N O3 Sr1 O5 105.05(4) -3_555 . -1_556 N O3 Sr1 O5 21.945(29) -3_555 . -2_556 N O3 Sr1 O5 134.25(4) -3_555 . -3_556 N O3 Sr1 O4 83.79(4) -4_556 . 1_555 N O3 Sr1 Sr1 59.00(4) -4_556 . 3_555 N O3 Sr1 Sr1 109.124(34) -4_556 . 5_555 N O3 Sr1 Sr2 146.12(4) -4_556 . 1_545 N O3 Sr1 Sr2 112.016(28) -4_556 . -2_556 N O3 Sr1 O5 147.31(4) -4_556 . 4_554 N O3 Sr1 O5 57.268(21) -4_556 . 5_555 N O3 Sr1 O5 59.054(29) -4_556 . 6_554 N O3 Sr1 O5 114.525(25) -4_556 . -1_556 N O3 Sr1 O5 120.92(4) -4_556 . -2_556 N O3 Sr1 O5 21.753(27) -4_556 . -3_556 N O4 Sr1 Sr1 30.0 1_555 . 3_555 N O4 Sr1 Sr1 30.0 1_555 . 5_555 N O4 Sr1 Sr2 130.032(27) 1_555 . 1_545 N O4 Sr1 Sr2 130.032(27) 1_555 . -2_556 N O4 Sr1 O5 63.925(18) 1_555 . 4_554 N O4 Sr1 O5 90.717(14) 1_555 . 5_555 N O4 Sr1 O5 62.745(18) 1_555 . 6_554 N O4 Sr1 O5 63.925(18) 1_555 . -1_556 N O4 Sr1 O5 90.717(14) 1_555 . -2_556 N O4 Sr1 O5 62.745(18) 1_555 . -3_556 N Sr1 Sr1 Sr1 60.0 3_555 . 5_555 N Sr1 Sr1 Sr2 150.837(18) 3_555 . 1_545 N Sr1 Sr1 Sr2 150.837(18) 3_555 . -2_556 N Sr1 Sr1 O5 91.168(17) 3_555 . 4_554 N Sr1 Sr1 O5 90.119(17) 3_555 . 5_555 N Sr1 Sr1 O5 37.317(18) 3_555 . 6_554 N Sr1 Sr1 O5 91.168(17) 3_555 . -1_556 N Sr1 Sr1 O5 90.119(17) 3_555 . -2_556 N Sr1 Sr1 O5 37.317(18) 3_555 . -3_556 N Sr1 Sr1 Sr2 103.936(30) 5_555 . 1_545 N Sr1 Sr1 Sr2 103.936(30) 5_555 . -2_556 N Sr1 Sr1 O5 38.584(18) 5_555 . 4_554 N Sr1 Sr1 O5 91.123(16) 5_555 . 5_555 N Sr1 Sr1 O5 90.120(17) 5_555 . 6_554 N Sr1 Sr1 O5 38.584(18) 5_555 . -1_556 N Sr1 Sr1 O5 91.123(16) 5_555 . -2_556 N Sr1 Sr1 O5 90.120(17) 5_555 . -3_556 N Sr2 Sr1 Sr2 51.147(34) 1_545 . -2_556 N Sr2 Sr1 O5 66.481(17) 1_545 . 4_554 N Sr2 Sr1 O5 115.760(29) 1_545 . 5_555 N Sr2 Sr1 O5 128.990(16) 1_545 . 6_554 N Sr2 Sr1 O5 87.134(26) 1_545 . -1_556 N Sr2 Sr1 O5 64.625(20) 1_545 . -2_556 N Sr2 Sr1 O5 165.577(28) 1_545 . -3_556 N Sr2 Sr1 O5 87.134(26) -2_556 . 4_554 N Sr2 Sr1 O5 64.625(20) -2_556 . 5_555 N Sr2 Sr1 O5 165.577(28) -2_556 . 6_554 N Sr2 Sr1 O5 66.481(17) -2_556 . -1_556 N Sr2 Sr1 O5 115.760(29) -2_556 . -2_556 N Sr2 Sr1 O5 128.990(16) -2_556 . -3_556 N O5 Sr1 O5 115.073(28) 4_554 . 5_555 N O5 Sr1 O5 106.224(18) 4_554 . 6_554 N O5 Sr1 O5 47.696(16) 4_554 . -1_556 N O5 Sr1 O5 67.378(11) 4_554 . -2_556 N O5 Sr1 O5 126.668(27) 4_554 . -3_556 N O5 Sr1 O5 112.623(28) 5_555 . 6_554 N O5 Sr1 O5 67.378(11) 5_555 . -1_556 N O5 Sr1 O5 177.53(4) 5_555 . -2_556 N O5 Sr1 O5 66.349(12) 5_555 . -3_556 N O5 Sr1 O5 126.668(27) 6_554 . -1_556 N O5 Sr1 O5 66.349(12) 6_554 . -2_556 N O5 Sr1 O5 46.284(16) 6_554 . -3_556 N O5 Sr1 O5 115.073(28) -1_556 . -2_556 N O5 Sr1 O5 106.224(18) -1_556 . -3_556 N O5 Sr1 O5 112.623(28) -2_556 . -3_556 N La2 Sr2 La2 90.009(25) 1_555 . -2_565 N La2 Sr2 La2 90.009(25) 1_555 . -2_566 N La2 Sr2 Ge 84.399(9) 1_555 . 2_554 N La2 Sr2 Ge 140.531(16) 1_555 . 4_664 N La2 Sr2 Ge 47.586(18) 1_555 . 6_564 N La2 Sr2 O1 123.482(31) 1_555 . 1_555 N La2 Sr2 O1 93.817(26) 1_555 . 3_665 N La2 Sr2 O1 51.805(32) 1_555 . 5_565 N La2 Sr2 O2 61.623(33) 1_555 . 2_554 N La2 Sr2 O2 133.448(33) 1_555 . 4_664 N La2 Sr2 O2 77.719(25) 1_555 . 6_564 N La2 Sr2 O3 134.566(21) 1_555 . -1_665 N La2 Sr2 O3 17.594(23) 1_555 . -3_565 N La2 Sr2 O3 104.529(21) 1_555 . -5_555 N La2 Sr2 Sr1 30.176(9) 1_555 . 1_565 N La2 Sr2 Sr1 102.0262 1_555 . 3_555 N La2 Sr2 Sr1 130.993(17) 1_555 . 5_665 N La2 Sr2 Sr2 90.000(32) 1_555 . -2_565 N La2 Sr2 Sr2 90.000(32) 1_555 . -2_566 N La2 Sr2 La2 180.0 -2_565 . -2_566 N La2 Sr2 Ge 57.234(20) -2_565 . 2_554 N La2 Sr2 Ge 57.219(20) -2_565 . 4_664 N La2 Sr2 Ge 57.225(20) -2_565 . 6_564 N La2 Sr2 O1 137.250(31) -2_565 . 1_555 N La2 Sr2 O1 137.241(31) -2_565 . 3_665 N La2 Sr2 O1 137.257(31) -2_565 . 5_565 N La2 Sr2 O2 44.792(32) -2_565 . 2_554 N La2 Sr2 O2 44.781(32) -2_565 . 4_664 N La2 Sr2 O2 44.778(32) -2_565 . 6_564 N La2 Sr2 O3 81.079(29) -2_565 . -1_665 N La2 Sr2 O3 81.090(29) -2_565 . -3_565 N La2 Sr2 O3 81.094(29) -2_565 . -5_555 N La2 Sr2 Sr1 115.576(17) -2_565 . 1_565 N La2 Sr2 Sr1 115.580(17) -2_565 . 3_555 N La2 Sr2 Sr1 115.565(17) -2_565 . 5_665 N La2 Sr2 Sr2 0.0 -2_565 . -2_565 N La2 Sr2 Sr2 180.0 -2_565 . -2_566 N La2 Sr2 Ge 122.782(20) -2_566 . 2_554 N La2 Sr2 Ge 122.767(20) -2_566 . 4_664 N La2 Sr2 Ge 122.773(20) -2_566 . 6_564 N La2 Sr2 O1 42.752(31) -2_566 . 1_555 N La2 Sr2 O1 42.743(31) -2_566 . 3_665 N La2 Sr2 O1 42.758(31) -2_566 . 5_565 N La2 Sr2 O2 135.225(32) -2_566 . 2_554 N La2 Sr2 O2 135.214(32) -2_566 . 4_664 N La2 Sr2 O2 135.210(32) -2_566 . 6_564 N La2 Sr2 O3 98.904(29) -2_566 . -1_665 N La2 Sr2 O3 98.915(29) -2_566 . -3_565 N La2 Sr2 O3 98.919(29) -2_566 . -5_555 N La2 Sr2 Sr1 64.428(17) -2_566 . 1_565 N La2 Sr2 Sr1 64.433(17) -2_566 . 3_555 N La2 Sr2 Sr1 64.418(17) -2_566 . 5_665 N La2 Sr2 Sr2 180.0 -2_566 . -2_565 N La2 Sr2 Sr2 0.0 -2_566 . -2_566 N Ge Sr2 Ge 93.465(27) 2_554 . 4_664 N Ge Sr2 Ge 93.466(27) 2_554 . 6_564 N Ge Sr2 O1 96.95(4) 2_554 . 1_555 N Ge Sr2 O1 165.50(5) 2_554 . 3_665 N Ge Sr2 O1 95.929(24) 2_554 . 5_565 N Ge Sr2 O2 30.149(30) 2_554 . 2_554 N Ge Sr2 O2 63.648(34) 2_554 . 4_664 N Ge Sr2 O2 98.97(5) 2_554 . 6_564 N Ge Sr2 O3 124.41(4) 2_554 . -1_665 N Ge Sr2 O3 92.331(30) 2_554 . -3_565 N Ge Sr2 O3 30.977(21) 2_554 . -5_555 N Ge Sr2 Sr1 111.414(16) 2_554 . 1_565 N Ge Sr2 Sr1 61.385(11) 2_554 . 3_555 N Ge Sr2 Sr1 144.572(19) 2_554 . 5_665 N Ge Sr2 Sr2 57.226(20) 2_554 . -2_565 N Ge Sr2 Sr2 122.774(20) 2_554 . -2_566 N Ge Sr2 Ge 93.465(27) 4_664 . 6_564 N Ge Sr2 O1 95.928(24) 4_664 . 1_555 N Ge Sr2 O1 96.95(4) 4_664 . 3_665 N Ge Sr2 O1 165.50(5) 4_664 . 5_565 N Ge Sr2 O2 98.97(5) 4_664 . 2_554 N Ge Sr2 O2 30.149(30) 4_664 . 4_664 N Ge Sr2 O2 63.648(34) 4_664 . 6_564 N Ge Sr2 O3 30.976(21) 4_664 . -1_665 N Ge Sr2 O3 124.41(4) 4_664 . -3_565 N Ge Sr2 O3 92.331(30) 4_664 . -5_555 N Ge Sr2 Sr1 144.573(19) 4_664 . 1_565 N Ge Sr2 Sr1 111.414(16) 4_664 . 3_555 N Ge Sr2 Sr1 61.384(11) 4_664 . 5_665 N Ge Sr2 Sr2 57.226(20) 4_664 . -2_565 N Ge Sr2 Sr2 122.774(20) 4_664 . -2_566 N Ge Sr2 O1 165.50(5) 6_564 . 1_555 N Ge Sr2 O1 95.929(24) 6_564 . 3_665 N Ge Sr2 O1 96.95(4) 6_564 . 5_565 N Ge Sr2 O2 63.648(34) 6_564 . 2_554 N Ge Sr2 O2 98.97(5) 6_564 . 4_664 N Ge Sr2 O2 30.149(30) 6_564 . 6_564 N Ge Sr2 O3 92.331(30) 6_564 . -1_665 N Ge Sr2 O3 30.977(21) 6_564 . -3_565 N Ge Sr2 O3 124.41(4) 6_564 . -5_555 N Ge Sr2 Sr1 61.385(11) 6_564 . 1_565 N Ge Sr2 Sr1 144.573(19) 6_564 . 3_555 N Ge Sr2 Sr1 111.414(16) 6_564 . 5_665 N Ge Sr2 Sr2 57.226(20) 6_564 . -2_565 N Ge Sr2 Sr2 122.774(20) 6_564 . -2_566 N O1 Sr2 O1 72.01(5) 1_555 . 3_665 N O1 Sr2 O1 72.01(5) 1_555 . 5_565 N O1 Sr2 O2 125.30(4) 1_555 . 2_554 N O1 Sr2 O2 94.683(32) 1_555 . 4_664 N O1 Sr2 O2 154.69(4) 1_555 . 6_564 N O1 Sr2 O3 90.08(4) 1_555 . -1_665 N O1 Sr2 O3 137.95(5) 1_555 . -3_565 N O1 Sr2 O3 66.26(4) 1_555 . -5_555 N O1 Sr2 Sr1 105.19(4) 1_555 . 1_565 N O1 Sr2 Sr1 38.83(4) 1_555 . 3_555 N O1 Sr2 Sr1 64.28(4) 1_555 . 5_665 N O1 Sr2 Sr2 137.249(31) 1_555 . -2_565 N O1 Sr2 Sr2 42.751(31) 1_555 . -2_566 N O1 Sr2 O1 72.01(5) 3_665 . 5_565 N O1 Sr2 O2 154.69(4) 3_665 . 2_554 N O1 Sr2 O2 125.30(4) 3_665 . 4_664 N O1 Sr2 O2 94.684(32) 3_665 . 6_564 N O1 Sr2 O3 66.26(4) 3_665 . -1_665 N O1 Sr2 O3 90.08(4) 3_665 . -3_565 N O1 Sr2 O3 137.95(5) 3_665 . -5_555 N O1 Sr2 Sr1 64.28(4) 3_665 . 1_565 N O1 Sr2 Sr1 105.19(4) 3_665 . 3_555 N O1 Sr2 Sr1 38.83(4) 3_665 . 5_665 N O1 Sr2 Sr2 137.249(31) 3_665 . -2_565 N O1 Sr2 Sr2 42.751(31) 3_665 . -2_566 N O1 Sr2 O2 94.684(32) 5_565 . 2_554 N O1 Sr2 O2 154.69(4) 5_565 . 4_664 N O1 Sr2 O2 125.30(4) 5_565 . 6_564 N O1 Sr2 O3 137.95(5) 5_565 . -1_665 N O1 Sr2 O3 66.26(4) 5_565 . -3_565 N O1 Sr2 O3 90.08(4) 5_565 . -5_555 N O1 Sr2 Sr1 38.83(4) 5_565 . 1_565 N O1 Sr2 Sr1 64.28(4) 5_565 . 3_555 N O1 Sr2 Sr1 105.19(4) 5_565 . 5_665 N O1 Sr2 Sr2 137.249(31) 5_565 . -2_565 N O1 Sr2 Sr2 42.751(31) 5_565 . -2_566 N O2 Sr2 O2 75.19(5) 2_554 . 4_664 N O2 Sr2 O2 75.19(5) 2_554 . 6_564 N O2 Sr2 O3 125.81(5) 2_554 . -1_665 N O2 Sr2 O3 64.68(4) 2_554 . -3_565 N O2 Sr2 O3 60.832(32) 2_554 . -5_555 N O2 Sr2 Sr1 91.709(29) 2_554 . 1_565 N O2 Sr2 Sr1 87.091(28) 2_554 . 3_555 N O2 Sr2 Sr1 160.07(4) 2_554 . 5_665 N O2 Sr2 Sr2 44.784(32) 2_554 . -2_565 N O2 Sr2 Sr2 135.217(32) 2_554 . -2_566 N O2 Sr2 O2 75.19(5) 4_664 . 6_564 N O2 Sr2 O3 60.832(32) 4_664 . -1_665 N O2 Sr2 O3 125.81(5) 4_664 . -3_565 N O2 Sr2 O3 64.68(4) 4_664 . -5_555 N O2 Sr2 Sr1 160.07(4) 4_664 . 1_565 N O2 Sr2 Sr1 91.708(29) 4_664 . 3_555 N O2 Sr2 Sr1 87.091(28) 4_664 . 5_665 N O2 Sr2 Sr2 44.784(32) 4_664 . -2_565 N O2 Sr2 Sr2 135.216(32) 4_664 . -2_566 N O2 Sr2 O3 64.68(4) 6_564 . -1_665 N O2 Sr2 O3 60.832(32) 6_564 . -3_565 N O2 Sr2 O3 125.81(5) 6_564 . -5_555 N O2 Sr2 Sr1 87.091(28) 6_564 . 1_565 N O2 Sr2 Sr1 160.07(4) 6_564 . 3_555 N O2 Sr2 Sr1 91.708(29) 6_564 . 5_665 N O2 Sr2 Sr2 44.784(32) 6_564 . -2_565 N O2 Sr2 Sr2 135.216(32) 6_564 . -2_566 N O3 Sr2 O3 117.645(15) -1_665 . -3_565 N O3 Sr2 O3 117.645(15) -1_665 . -5_555 N O3 Sr2 Sr1 119.607(24) -1_665 . 1_565 N O3 Sr2 Sr1 122.045(27) -1_665 . 3_555 N O3 Sr2 Sr1 34.512(18) -1_665 . 5_665 N O3 Sr2 Sr2 81.087(29) -1_665 . -2_565 N O3 Sr2 Sr2 98.913(29) -1_665 . -2_566 N O3 Sr2 O3 117.645(15) -3_565 . -5_555 N O3 Sr2 Sr1 34.512(18) -3_565 . 1_565 N O3 Sr2 Sr1 119.607(24) -3_565 . 3_555 N O3 Sr2 Sr1 122.046(27) -3_565 . 5_665 N O3 Sr2 Sr2 81.087(29) -3_565 . -2_565 N O3 Sr2 Sr2 98.913(29) -3_565 . -2_566 N O3 Sr2 Sr1 122.046(27) -5_555 . 1_565 N O3 Sr2 Sr1 34.512(18) -5_555 . 3_555 N O3 Sr2 Sr1 119.607(24) -5_555 . 5_665 N O3 Sr2 Sr2 81.087(29) -5_555 . -2_565 N O3 Sr2 Sr2 98.913(29) -5_555 . -2_566 N Sr1 Sr2 Sr1 102.738(20) 1_565 . 3_555 N Sr1 Sr2 Sr1 102.738(20) 1_565 . 5_665 N Sr1 Sr2 Sr2 115.574(17) 1_565 . -2_565 N Sr1 Sr2 Sr2 64.426(17) 1_565 . -2_566 N Sr1 Sr2 Sr1 102.738(20) 3_555 . 5_665 N Sr1 Sr2 Sr2 115.574(17) 3_555 . -2_565 N Sr1 Sr2 Sr2 64.426(17) 3_555 . -2_566 N Sr1 Sr2 Sr2 115.574(17) 5_665 . -2_565 N Sr1 Sr2 Sr2 64.426(17) 5_665 . -2_566 N Sr2 Sr2 Sr2 180.0 -2_565 . -2_566 N La1 O5 La1 111.913(26) 2_555 . 3_555 N La1 O5 La1 104.099(25) 2_555 . 4_555 N La1 O5 Ge 94.964(26) 2_555 . 2_555 N La1 O5 O3 79.44(6) 2_555 . 2_555 N La1 O5 Sr1 0.0 2_555 . 2_555 N La1 O5 Sr1 111.913(26) 2_555 . 3_555 N La1 O5 Sr1 104.099(25) 2_555 . 4_555 N La1 O5 La1 114.329(26) 3_555 . 4_555 N La1 O5 Ge 125.518(22) 3_555 . 2_555 N La1 O5 O3 68.63(5) 3_555 . 2_555 N La1 O5 Sr1 111.913(26) 3_555 . 2_555 N La1 O5 Sr1 0.0 3_555 . 3_555 N La1 O5 Sr1 114.329(26) 3_555 . 4_555 N La1 O5 Ge 102.716(25) 4_555 . 2_555 N La1 O5 O3 173.45(6) 4_555 . 2_555 N La1 O5 Sr1 104.099(25) 4_555 . 2_555 N La1 O5 Sr1 114.329(26) 4_555 . 3_555 N La1 O5 Sr1 0.0 4_555 . 4_555 N Ge O5 O3 71.30(6) 2_555 . 2_555 N Ge O5 Sr1 94.964(26) 2_555 . 2_555 N Ge O5 Sr1 125.518(22) 2_555 . 3_555 N Ge O5 Sr1 102.716(25) 2_555 . 4_555 N O3 O5 Sr1 79.44(6) 2_555 . 2_555 N O3 O5 Sr1 68.63(5) 2_555 . 3_555 N O3 O5 Sr1 173.45(6) 2_555 . 4_555 N Sr1 O5 Sr1 111.913(26) 2_555 . 3_555 N Sr1 O5 Sr1 104.099(25) 2_555 . 4_555 N Sr1 O5 Sr1 114.329(26) 3_555 . 4_555 N # Powder diffraction data for histogram 1 #data_SR2GE_NPD_RX_p_01 #_pd_block_id #2004-06-11T10:20|SR2GE_NPD_RX_H_01|La8Sr2Ge6O26|TOF #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:20|SR2GE_NPD_RX_phase1|La8Sr2Ge6O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.1984E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.3003E-04 #6(sig-1) = 63.311 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #GE 0.8185 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #SR 0.7020 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0138 #_pd_proc_ls_prof_wR_factor 0.0200 #_pd_proc_ls_prof_wR_expected 0.0125 #_refine_ls_R_Fsqd_factor 0.03829 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 2.12265 2: 3.664070E-02 3: -4.048580E-04 4: 2.968100E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:20:34 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed 153.00 # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:20|SR2GE_NPD_RX_phase1|La8Sr2Ge6O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.2233E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.9293E-04 #6(sig-1) = 109.351 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #GE 0.8185 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #SR 0.7020 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0131 #_pd_proc_ls_prof_wR_factor 0.0179 #_pd_proc_ls_prof_wR_expected 0.0125 #_refine_ls_R_Fsqd_factor 0.03668 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 2.45863 2: 3.535910E-02 3: -3.881790E-04 4: 2.912180E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:20:34 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed -153.00 # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:20|SR2GE_NPD_RX_phase1|La8Sr2Ge6O26|| #? #; #CW Profile function number 4 with 15 terms #Pseudovoigt profile coefficients as parameterized in #P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). #J. Appl. Cryst.,27,892-900. #Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 10.000 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -2.3133 #9(sfec) = 0.00 #10(S/L) = 0.0500 #11(H/L) = 0.0250 #12(eta) = 0.7682 #13(S400 ) = 8.5E-02 #14(S004 ) = 1.5E-01 #15(S202 ) = 6.2E-02 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #loop_ #_atom_type_symbol #_atom_type_scat_dispersion_real #_atom_type_scat_dispersion_imag #_atom_type_scat_Cromer_Mann_a1 #_atom_type_scat_Cromer_Mann_a2 #_atom_type_scat_Cromer_Mann_a3 #_atom_type_scat_Cromer_Mann_a4 #_atom_type_scat_Cromer_Mann_b1 #_atom_type_scat_Cromer_Mann_b2 #_atom_type_scat_Cromer_Mann_b3 #_atom_type_scat_Cromer_Mann_b4 #_atom_type_scat_Cromer_Mann_c #_atom_type_scat_source #LA -1.720 9.040 #20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 #International_Tables_Vol_C #GE -1.163 0.886 #16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 #International_Tables_Vol_C #O 0.047 0.032 #3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 #International_Tables_Vol_C #SR -0.465 1.820 #17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940 132.376 2.50640 #International_Tables_Vol_C #_diffrn_radiation_probe x-ray #_diffrn_radiation_polarisn_ratio 0.58 #loop_ #_diffrn_radiation_wavelength #_diffrn_radiation_wavelength_wt #_diffrn_radiation_type #_diffrn_radiation_wavelength_id #1.540598 1.000 K\a~1~ 1 #1.544398 0.450 K\a~2~ 2 #_pd_proc_ls_prof_R_factor 0.0735 #_pd_proc_ls_prof_wR_factor 0.0958 #_pd_proc_ls_prof_wR_expected 0.0422 #_refine_ls_R_Fsqd_factor 0.04362 #_pd_proc_ls_background_function #; GSAS Background function number 7 with 36 terms. #Linear interpolation #1: 3071.06 2: 2076.51 3: 410.921 4: 217.987 #5: 204.958 6: 198.963 7: 154.484 8: 196.626 #9: 107.250 10: 111.636 11: 114.335 12: 124.477 #13: 119.451 14: 131.103 15: 115.927 16: 100.655 #17: 101.865 18: 105.648 19: 91.0597 20: 90.7211 #21: 94.8780 22: 96.6395 23: 68.7686 24: 104.878 #25: 100.779 26: 97.0158 27: 93.4807 28: 93.0983 #29: 94.7138 30: 104.534 31: 91.0634 32: 102.274 #33: 105.251 34: 103.905 35: 103.786 36: 108.814 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:20:34 #_pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- #_pd_meas_2theta_range_min 10.0 #_pd_meas_2theta_range_max 109.99 #_pd_meas_2theta_range_inc 0.03 #_pd_proc_2theta_range_min 9.98494 #_pd_proc_2theta_range_max 109.97495 #_pd_proc_2theta_range_inc 0.03 data_SI3GE3_NPD_RX_publ _database_code_depnum_ccdc_archive 'CCDC 266927' _pd_block_id 2004-06-11T09:55|SI3GE3_NPD_RX|La9.33Si3Ge3O26|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2004-06-11T09:55 _audit_author_name La9.33Si3Ge3O26 _audit_update_record ; 2004-06-11T09:55 Initial CIF as created by GSAS2CIF ; _pd_char_colour ? # use ICDD colour descriptions #data_SI3GE3_NPD_RX_overall _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 105 _refine_ls_goodness_of_fit_all 2.06 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0311 _pd_proc_ls_prof_wR_factor 0.0269 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ #_pd_phase_block_id #2004-06-11T09:55|SI3GE3_NPD_RX_phase1|La9.33Si3Ge3O26|| # pointers to the diffraction patterns #loop_ #_pd_block_diffractogram_id #2004-06-11T09:55|SI3GE3_NPD_RX_H_01|La9.33Si3Ge3O26|TOF #2004-06-11T09:55|SI3GE3_NPD_RX_H_02|La9.33Si3Ge3O26|TOF #2004-06-11T09:55|SI3GE3_NPD_RX_H_09|La9.33Si3Ge3O26|RX_LAB # Information for phase 1 #data_SI3GE3_NPD_RX_phase_1 #_pd_block_id #2004-06-11T09:55|SI3GE3_NPD_RX_phase1|La9.33Si3Ge3O26|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2004-06-11T09:55|SI3GE3_NPD_RX_H_01|La9.33Si3Ge3O26|TOF #2004-06-11T09:55|SI3GE3_NPD_RX_H_02|La9.33Si3Ge3O26|TOF #2004-06-11T09:55|SI3GE3_NPD_RX_H_09|La9.33Si3Ge3O26|RX_LAB _pd_phase_name 'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP' _cell_length_a 9.8335(4) _cell_length_b 9.8335 _cell_length_c 7.25285(32) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 607.3692 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23174(14) -0.01084(18) 0.25 1.0 Uani 0.01054 6 LA La2 0.3333 0.6667 0.00020(31) 0.833 Uani 0.01097 4 SI SI 0.40151(22) 0.37362(18) 0.25 0.5 Uani 0.00756 6 O O1 0.31887(31) 0.48780(32) 0.25 1.0 Uani 0.02406 6 O O2 0.59967(24) 0.47474(25) 0.25 1.0 Uani 0.01906 6 O O3 0.34600(29) 0.25483(23) 0.06537(20) 1.0 Uani 0.02999 12 O O4 0.0 0.0 0.25 0.758(12) Uani 0.01548 2 O O5 0.005(6) 0.242(6) 0.610(5) 0.0403(20) Uiso 0.025 12 GE Ge 0.40151(22) 0.37362(18) 0.25 0.5 Uani 0.00756 6 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0066(7) -0.0016(5) 0.0 0.0082(6) 0.0 0.0096(5) La2 0.0123(6) 0.00614(28) 0.0 0.0123(6) 0.0 0.0084(9) SI 0.0096(8) 0.0022(8) 0.0 0.0029(9) 0.0 0.0088(7) O1 0.0521(18) 0.0376(16) 0.0 0.0273(16) 0.0 0.0164(12) O2 0.0048(10) -0.0048(8) 0.0 -0.0048(7) 0.0 0.0508(18) O3 0.0626(14) 0.0181(9) -0.0270(7) 0.0188(9) -0.0078(5) 0.0055(6) O4 -0.0009(11) -0.0005(5) 0.0 -0.0009(11) 0.0 0.048(4) Ge 0.0096(8) 0.0022(8) 0.0 0.0029(9) 0.0 0.0088(7) loop_ _atom_type_symbol _atom_type_number_in_cell LA 9.332 SI 3.0 O 26.0 GE 3.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge0.50 La1.56 O4.33 Si0.50' _chemical_formula_weight 335.71 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0425(19) . 3_555 N La1 La1 4.0425(19) . 5_555 N La1 SI 3.2815(24) . 1_555 N La1 SI 3.3865(24) . 5_555 N La1 O1 2.7722(32) . 5_555 N La1 O2 2.5020(23) . 3_655 N La1 O3 2.6354(24) . 1_555 N La1 O3 2.4671(13) . 6_555 N La1 O3 2.4671(13) . -3_555 N La1 O3 2.6354(24) . -4_556 N La1 O4 2.3339(11) . 1_555 N La1 O5 2.52(5) . 4_554 N La1 O5 2.61(4) . 5_555 N La1 O5 2.59(5) . 6_554 N La1 O5 2.52(5) . -1_556 N La1 O5 2.61(4) . -2_556 N La1 O5 2.59(5) . -3_556 N La1 Ge 3.2815(24) . 1_555 N La1 Ge 3.3865(24) . 5_555 N La2 La2 3.629(4) . -2_565 N La2 La2 3.624(4) . -2_566 N La2 SI 3.3587(19) . 2_554 N La2 SI 3.3592(19) . 4_664 N La2 SI 3.3584(19) . 6_564 N La2 O1 2.4795(22) . 1_555 N La2 O1 2.4792(22) . 3_665 N La2 O1 2.4788(22) . 5_565 N La2 O2 2.5642(22) . 2_554 N La2 O2 2.5649(22) . 4_664 N La2 O2 2.5644(22) . 6_564 N La2 O3 2.8867(26) . -1_665 N La2 O3 2.8858(26) . -3_565 N La2 O3 2.8865(26) . -5_555 N La2 Ge 3.3587(19) . 2_554 N La2 Ge 3.3592(19) . 4_664 N La2 Ge 3.3584(19) . 6_564 N SI La1 3.2815(24) . 1_555 N SI La1 3.3865(24) . 3_555 N SI La2 3.3584(19) . 2_655 N SI La2 3.3592(19) . -1_665 N SI O1 1.6834(22) . 1_555 N SI O2 1.6876(28) . 1_555 N SI O3 1.6787(17) . 1_555 N SI O3 1.6787(17) . -4_556 N SI O5 1.78(4) . 6_554 N SI O5 1.78(4) . -3_556 N O1 La1 2.7722(32) . 3_555 N O1 La2 2.4795(22) . 1_555 N O1 La2 2.4792(22) . -2_566 N O1 SI 1.6834(22) . 1_555 N O1 Ge 1.6834(22) . 1_555 N O2 La1 2.5020(23) . 5_665 N O2 La2 2.5644(22) . 2_655 N O2 La2 2.5649(22) . -1_665 N O2 SI 1.6876(28) . 1_555 N O2 Ge 1.6876(28) . 1_555 N O3 La1 2.6354(24) . 1_555 N O3 La1 2.4671(13) . 2_554 N O3 La2 2.8867(26) . -1_665 N O3 SI 1.6787(17) . 1_555 N O3 O5 1.00(5) . 6_554 N O3 Ge 1.6787(17) . 1_555 N O4 La1 2.3339(11) . 1_555 N O4 La1 2.3339(11) . 3_555 N O4 La1 2.3339(11) . 5_555 N O5 La1 2.59(5) . 2_555 N O5 La1 2.61(4) . 3_555 N O5 La1 2.52(5) . 4_555 N O5 SI 1.78(4) . 2_555 N O5 O3 1.00(5) . 2_555 N O5 O5 2.03(7) . -4_557 N O5 Ge 1.78(4) . 2_555 N Ge La1 3.2815(24) . 1_555 N Ge La1 3.3865(24) . 3_555 N Ge La2 3.3584(19) . 2_655 N Ge La2 3.3592(19) . -1_665 N Ge O1 1.6834(22) . 1_555 N Ge O2 1.6876(28) . 1_555 N Ge O3 1.6787(17) . 1_555 N Ge O3 1.6787(17) . -4_556 N Ge O5 1.78(4) . 6_554 N Ge O5 1.78(4) . -3_556 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 La1 O3 70.41(7) 3_655 . 1_555 N O2 La1 O3 84.52(6) 3_655 . 6_555 N O2 La1 O3 84.52(6) 3_655 . -3_555 N O2 La1 O3 70.41(7) 3_655 . -4_556 N O2 La1 O4 150.21(9) 3_655 . 1_555 N O2 La1 O5 141.5(10) 3_655 . 4_554 N O2 La1 O5 89.1(11) 3_655 . 5_555 N O2 La1 O5 90.3(11) 3_655 . 6_554 N O2 La1 O5 141.5(10) 3_655 . -1_556 N O2 La1 O5 89.1(11) 3_655 . -2_556 N O2 La1 O5 90.3(11) 3_655 . -3_556 N O3 La1 O3 136.60(8) 1_555 . 6_555 N O3 La1 O3 77.55(4) 1_555 . -3_555 N O3 La1 O3 61.08(7) 1_555 . -4_556 N O3 La1 O4 84.08(7) 1_555 . 1_555 N O3 La1 O5 115.7(9) 1_555 . 4_554 N O3 La1 O5 119.6(12) 1_555 . 5_555 N O3 La1 O5 22.0(11) 1_555 . 6_554 N O3 La1 O5 147.6(11) 1_555 . -1_556 N O3 La1 O5 58.5(12) 1_555 . -2_556 N O3 La1 O5 58.0(9) 1_555 . -3_556 N O3 La1 O3 135.98(13) 6_555 . -3_555 N O3 La1 O3 77.55(4) 6_555 . -4_556 N O3 La1 O4 105.24(6) 6_555 . 1_555 N O3 La1 O5 106.0(9) 6_555 . 4_554 N O3 La1 O5 22.4(11) 6_555 . 5_555 N O3 La1 O5 134.2(9) 6_555 . 6_554 N O3 La1 O5 61.9(9) 6_555 . -1_556 N O3 La1 O5 158.4(11) 6_555 . -2_556 N O3 La1 O5 88.3(9) 6_555 . -3_556 N O3 La1 O3 136.60(8) -3_555 . -4_556 N O3 La1 O4 105.24(6) -3_555 . 1_555 N O3 La1 O5 61.9(9) -3_555 . 4_554 N O3 La1 O5 158.4(11) -3_555 . 5_555 N O3 La1 O5 88.3(9) -3_555 . 6_554 N O3 La1 O5 106.0(9) -3_555 . -1_556 N O3 La1 O5 22.4(11) -3_555 . -2_556 N O3 La1 O5 134.2(9) -3_555 . -3_556 N O3 La1 O4 84.08(7) -4_556 . 1_555 N O3 La1 O5 147.6(11) -4_556 . 4_554 N O3 La1 O5 58.5(12) -4_556 . 5_555 N O3 La1 O5 58.0(9) -4_556 . 6_554 N O3 La1 O5 115.7(9) -4_556 . -1_556 N O3 La1 O5 119.6(12) -4_556 . -2_556 N O3 La1 O5 22.0(11) -4_556 . -3_556 N O4 La1 O5 63.7(11) 1_555 . 4_554 N O4 La1 O5 90.5(10) 1_555 . 5_555 N O4 La1 O5 62.5(11) 1_555 . 6_554 N O4 La1 O5 63.7(11) 1_555 . -1_556 N O4 La1 O5 90.5(10) 1_555 . -2_556 N O4 La1 O5 62.5(11) 1_555 . -3_556 N O5 La1 O5 114.9(16) 4_554 . 5_555 N O5 La1 O5 106.0(19) 4_554 . 6_554 N O5 La1 O5 47.5(16) 4_554 . -1_556 N O5 La1 O5 67.4(13) 4_554 . -2_556 N O5 La1 O5 126.2(17) 4_554 . -3_556 N O5 La1 O5 112.4(17) 5_555 . 6_554 N O5 La1 O5 67.4(13) 5_555 . -1_556 N O5 La1 O5 177.7(23) 5_555 . -2_556 N O5 La1 O5 66.3(11) 5_555 . -3_556 N O5 La1 O5 126.2(17) 6_554 . -1_556 N O5 La1 O5 66.3(11) 6_554 . -2_556 N O5 La1 O5 46.1(18) 6_554 . -3_556 N O5 La1 O5 114.9(16) -1_556 . -2_556 N O5 La1 O5 106.0(19) -1_556 . -3_556 N O5 La1 O5 112.4(17) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 136.94(5) -2_565 . 1_555 N La2 La2 O1 136.94(5) -2_565 . 3_665 N La2 La2 O1 136.98(5) -2_565 . 5_565 N La2 La2 O2 44.97(6) -2_565 . 2_554 N La2 La2 O2 44.96(5) -2_565 . 4_664 N La2 La2 O2 44.95(6) -2_565 . 6_564 N La2 La2 O1 43.05(5) -2_566 . 1_555 N La2 La2 O1 43.04(5) -2_566 . 3_665 N La2 La2 O1 43.05(5) -2_566 . 5_565 N La2 La2 O2 135.06(6) -2_566 . 2_554 N La2 La2 O2 135.02(5) -2_566 . 4_664 N La2 La2 O2 135.04(6) -2_566 . 6_564 N O1 La2 O1 72.47(8) 1_555 . 3_665 N O1 La2 O1 72.48(8) 1_555 . 5_565 N O1 La2 O2 125.44(6) 1_555 . 2_554 N O1 La2 O2 94.09(5) 1_555 . 4_664 N O1 La2 O2 154.13(7) 1_555 . 6_564 N O1 La2 O1 72.48(8) 3_665 . 5_565 N O1 La2 O2 154.17(7) 3_665 . 2_554 N O1 La2 O2 125.42(6) 3_665 . 4_664 N O1 La2 O2 94.11(5) 3_665 . 6_564 N O1 La2 O2 94.12(5) 5_565 . 2_554 N O1 La2 O2 154.14(7) 5_565 . 4_664 N O1 La2 O2 125.46(6) 5_565 . 6_564 N O2 La2 O2 75.46(9) 2_554 . 4_664 N O2 La2 O2 75.47(9) 2_554 . 6_564 N O2 La2 O2 75.45(9) 4_664 . 6_564 N O1 SI O2 114.03(17) 1_555 . 1_555 N O1 SI O3 111.51(11) 1_555 . 1_555 N O1 SI O3 111.51(11) 1_555 . -4_556 N O1 SI O5 88.2(17) 1_555 . 6_554 N O1 SI O5 88.2(17) 1_555 . -3_556 N O2 SI O3 106.74(12) 1_555 . 1_555 N O2 SI O3 106.74(12) 1_555 . -4_556 N O2 SI O5 139.8(16) 1_555 . 6_554 N O2 SI O5 139.8(16) 1_555 . -3_556 N O3 SI O3 105.82(15) 1_555 . -4_556 N O3 SI O5 33.3(16) 1_555 . 6_554 N O3 SI O5 94.1(13) 1_555 . -3_556 N O3 SI O5 94.1(13) -4_556 . 6_554 N O3 SI O5 33.3(16) -4_556 . -3_556 N O5 SI O5 69.3(27) 6_554 . -3_556 N La2 O1 La2 93.90(10) 1_555 . -2_566 N La2 O1 SI 126.71(7) 1_555 . 1_555 N La2 O1 Ge 126.71(7) 1_555 . 1_555 N La2 O1 SI 126.69(7) -2_566 . 1_555 N La2 O1 Ge 126.69(7) -2_566 . 1_555 N SI O1 Ge 0.0 1_555 . 1_555 N La1 O2 La2 116.52(6) 5_665 . 2_655 N La1 O2 La2 116.51(6) 5_665 . -1_665 N La1 O2 SI 123.16(14) 5_665 . 1_555 N La1 O2 Ge 123.16(14) 5_665 . 1_555 N La2 O2 La2 90.08(11) 2_655 . -1_665 N La2 O2 SI 102.37(8) 2_655 . 1_555 N La2 O2 Ge 102.37(8) 2_655 . 1_555 N La2 O2 SI 102.39(8) -1_665 . 1_555 N La2 O2 Ge 102.39(8) -1_665 . 1_555 N SI O2 Ge 0.0 1_555 . 1_555 N La1 O3 La1 115.34(8) 1_555 . 2_554 N La1 O3 SI 96.52(8) 1_555 . 1_555 N La1 O3 O5 76.6(27) 1_555 . 6_554 N La1 O3 Ge 96.52(8) 1_555 . 1_555 N La1 O3 SI 141.19(11) 2_554 . 1_555 N La1 O3 O5 87.0(20) 2_554 . 6_554 N La1 O3 Ge 141.19(11) 2_554 . 1_555 N SI O3 O5 79.2(24) 1_555 . 6_554 N SI O3 Ge 0.0 1_555 . 1_555 N O5 O3 Ge 79.2(24) 6_554 . 1_555 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O5 La1 111.9(19) 2_555 . 3_555 N La1 O5 La1 104.5(15) 2_555 . 4_555 N La1 O5 SI 95.3(17) 2_555 . 2_555 N La1 O5 O3 81.4(30) 2_555 . 2_555 N La1 O5 Ge 95.3(17) 2_555 . 2_555 N La1 O5 La1 114.4(17) 3_555 . 4_555 N La1 O5 SI 125.1(22) 3_555 . 2_555 N La1 O5 O3 70.6(20) 3_555 . 2_555 N La1 O5 Ge 125.1(22) 3_555 . 2_555 N La1 O5 SI 102.5(21) 4_555 . 2_555 N La1 O5 O3 169(4) 4_555 . 2_555 N La1 O5 Ge 102.5(21) 4_555 . 2_555 N SI O5 O3 67.5(24) 2_555 . 2_555 N SI O5 Ge 0.0 2_555 . 2_555 N O3 O5 Ge 67.5(24) 2_555 . 2_555 N O1 Ge O2 114.03(17) 1_555 . 1_555 N O1 Ge O3 111.51(11) 1_555 . 1_555 N O1 Ge O3 111.51(11) 1_555 . -4_556 N O1 Ge O5 88.2(17) 1_555 . 6_554 N O1 Ge O5 88.2(17) 1_555 . -3_556 N O2 Ge O3 106.74(12) 1_555 . 1_555 N O2 Ge O3 106.74(12) 1_555 . -4_556 N O2 Ge O5 139.8(16) 1_555 . 6_554 N O2 Ge O5 139.8(16) 1_555 . -3_556 N O3 Ge O3 105.82(15) 1_555 . -4_556 N O3 Ge O5 33.3(16) 1_555 . 6_554 N O3 Ge O5 94.1(13) 1_555 . -3_556 N O3 Ge O5 94.1(13) -4_556 . 6_554 N O3 Ge O5 33.3(16) -4_556 . -3_556 N O5 Ge O5 69.3(27) 6_554 . -3_556 N # Powder diffraction data for histogram 1 #data_SI3GE3_NPD_RX_p_01 #_pd_block_id #2004-06-11T09:55|SI3GE3_NPD_RX_H_01|La9.33Si3Ge3O26|TOF #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T09:55|SI3GE3_NPD_RX_phase1|La9.33Si3Ge3O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.0756E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.3003E-04 #6(sig-1) = 302.258 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #GE 0.8185 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0171 #_pd_proc_ls_prof_wR_factor 0.0266 #_pd_proc_ls_prof_wR_expected 0.0115 #_refine_ls_R_Fsqd_factor 0.08628 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 3.41821 2: 4.260430E-02 3: -5.172210E-04 4: 3.715480E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T09:55:29 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed 153.00 # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T09:55|SI3GE3_NPD_RX_phase1|La9.33Si3Ge3O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.0628E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.9293E-04 #6(sig-1) = 364.347 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #GE 0.8185 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0164 #_pd_proc_ls_prof_wR_factor 0.0221 #_pd_proc_ls_prof_wR_expected 0.0114 #_refine_ls_R_Fsqd_factor 0.07196 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 3.83146 2: 4.135600E-02 3: -4.968610E-04 4: 3.626590E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T09:55:29 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed -153.00 # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T09:55|SI3GE3_NPD_RX_phase1|La9.33Si3Ge3O26|| #? #; #CW Profile function number 4 with 15 terms #Pseudovoigt profile coefficients as parameterized in #P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). #J. Appl. Cryst.,27,892-900. #Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 26.734 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0509 #11(H/L) = 0.0258 #12(eta) = 0.5740 #13(S400 ) = 6.5E-01 #14(S004 ) = 1.1E+00 #15(S202 ) = 3.9E-01 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #loop_ #_atom_type_symbol #_atom_type_scat_dispersion_real #_atom_type_scat_dispersion_imag #_atom_type_scat_Cromer_Mann_a1 #_atom_type_scat_Cromer_Mann_a2 #_atom_type_scat_Cromer_Mann_a3 #_atom_type_scat_Cromer_Mann_a4 #_atom_type_scat_Cromer_Mann_b1 #_atom_type_scat_Cromer_Mann_b2 #_atom_type_scat_Cromer_Mann_b3 #_atom_type_scat_Cromer_Mann_b4 #_atom_type_scat_Cromer_Mann_c #_atom_type_scat_source #LA -1.720 9.040 #20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 #International_Tables_Vol_C #SI 0.244 0.330 #6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 #International_Tables_Vol_C #O 0.047 0.032 #3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 #International_Tables_Vol_C #GE -1.163 0.886 #16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 #International_Tables_Vol_C #_diffrn_radiation_probe x-ray #_diffrn_radiation_polarisn_ratio 0.58 #loop_ #_diffrn_radiation_wavelength #_diffrn_radiation_wavelength_wt #_diffrn_radiation_type #_diffrn_radiation_wavelength_id #1.540598 1.000 K\a~1~ 1 #1.544398 0.450 K\a~2~ 2 #_pd_proc_ls_prof_R_factor 0.0650 #_pd_proc_ls_prof_wR_factor 0.0888 #_pd_proc_ls_prof_wR_expected 0.0494 #_refine_ls_R_Fsqd_factor 0.03857 #_pd_proc_ls_background_function #; GSAS Background function number 7 with 36 terms. #Linear interpolation #1: 191.056 2: 206.433 3: 167.291 4: 186.891 #5: 114.067 6: 118.555 7: 109.615 8: 108.756 #9: 132.860 10: 128.423 11: 170.877 12: 145.634 #13: 126.572 14: 119.971 15: 106.541 16: 116.569 #17: 107.295 18: 94.8189 19: 91.2228 20: 97.6397 #21: 84.8529 22: 120.853 23: 93.5455 24: 110.026 #25: 95.8252 26: 93.7057 27: 96.5364 28: 87.1798 #29: 90.4435 30: 89.0852 31: 87.5286 32: 101.996 #33: 82.4396 34: 95.4094 35: 105.184 36: 114.917 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T09:55:29 #_pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.0 _pd_meas_2theta_range_max 109.99 _pd_meas_2theta_range_inc 0.03 _pd_proc_2theta_range_min 10.00391 _pd_proc_2theta_range_max 109.99391 _pd_proc_2theta_range_inc 0.03 data_LA933SI_ESTECHIOMETRIC_publ _database_code_depnum_ccdc_archive 'CCDC 266928' _pd_block_id 2005-03-07T16:01|LA933SI_ESTECHIOMETRIC|M.A.G.Aranda|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2005-03-07T16:01 _audit_author_name M.A.G.Aranda _audit_update_record ; 2005-03-07T16:01 Initial CIF as created by GSAS2CIF ; #data_LA933SI_ESTECHIOMETRIC_overall _refine_ls_shift/su_max 0.07 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 131 _refine_ls_goodness_of_fit_all 129.07 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0216 _pd_proc_ls_prof_wR_factor 0.0262 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ #_pd_phase_block_id #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_phase1|M.A.G.Aranda|| # pointers to the diffraction patterns #loop_ #_pd_block_diffractogram_id #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_H_01|M.A.G.Aranda|RX #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_H_02|M.A.G.Aranda|hrpt_npd # Information for phase 1 #data_LA933SI_ESTECHIOMETRIC_phase_1 #_pd_block_id #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_phase1|M.A.G.Aranda|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_H_01|M.A.G.Aranda|RX #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_H_02|M.A.G.Aranda|hrpt_npd _pd_phase_name La9.33Si6O26 _cell_length_a 9.728(6) _cell_length_b 9.728 _cell_length_c 7.190(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 589.27466 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23068(10) -0.01322(12) 0.25 1.0 Uani 0.00462 6 LA La2 0.3333 0.6667 -0.00145(20) 0.832 Uani 0.01024 4 SI SI 0.40030(19) 0.37007(18) 0.25 1.0 Uani 0.00354 6 O O1 0.32265(16) 0.48333(18) 0.25 1.0 Uani 0.01702 6 O O2 0.59370(15) 0.47234(16) 0.25 1.0 Uani 0.01033 6 O O3 0.34445(13) 0.25454(12) 0.06985(10) 1.0 Uani 0.02184 12 O O4 0.0 0.0 0.25 0.968(6) Uani 0.02482 2 O O5 -0.001(33) 0.246(29) 0.584(21) 0.0054(10) Uiso 0.03 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.0063(5) 0.0005(4) 0.0 0.0024(5) 0.0 0.00295(34) La2 0.0031(4) 0.00154(21) 0.0 0.0031(4) 0.0 0.0246(8) SI 0.0048(9) 0.0030(8) 0.0 0.0002(8) 0.0 0.0080(9) O1 0.0224(9) 0.0204(8) 0.0 0.0234(11) 0.0 0.0172(9) O2 0.0068(7) 0.0022(6) 0.0 0.0036(7) 0.0 0.0202(9) O3 0.0448(8) 0.0130(6) -0.0162(5) 0.0091(5) -0.0067(4) 0.0110(5) O4 0.0035(8) 0.0018(4) 0.0 0.0035(8) 0.0 0.0675(21) loop_ _atom_type_symbol _atom_type_number_in_cell LA 9.328 SI 6.0 O 26.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.55 O4.33 Si' _chemical_formula_weight 313.37 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0027(28) . 3_555 N La1 La1 4.0027(28) . 5_555 N La1 La2 4.1315(23) . 1_545 N La1 La2 4.1321(23) . -2_556 N La1 SI 3.2362(28) . 1_555 N La1 SI 3.3263(27) . 5_555 N La1 O1 2.7340(25) . 5_555 N La1 O2 2.5056(22) . 3_655 N La1 O3 2.6086(19) . 1_555 N La1 O3 2.4644(16) . 6_555 N La1 O3 2.4644(16) . -3_555 N La1 O3 2.6086(19) . -4_556 N La1 O4 2.3110(16) . 1_555 N La1 O5 2.55(23) . 4_554 N La1 O5 2.41(15) . 5_555 N La1 O5 2.73(25) . 6_554 N La1 O5 2.55(23) . -1_556 N La1 O5 2.41(15) . -2_556 N La1 O5 2.73(25) . -3_556 N La2 La1 4.1315(23) . 1_565 N La2 La1 4.1321(23) . 3_555 N La2 La1 4.1324(23) . 5_665 N La2 La2 3.574(4) . -2_565 N La2 La2 3.616(4) . -2_566 N La2 SI 3.3108(21) . 2_554 N La2 SI 3.3113(21) . 4_664 N La2 SI 3.3105(21) . 6_564 N La2 O1 2.5053(18) . 1_555 N La2 O1 2.5050(18) . 3_665 N La2 O1 2.5047(18) . 5_565 N La2 O2 2.5465(18) . 2_554 N La2 O2 2.5472(18) . 4_664 N La2 O2 2.5467(18) . 6_564 N La2 O3 2.8730(21) . -1_665 N La2 O3 2.8721(21) . -3_565 N La2 O3 2.8727(21) . -5_555 N SI La1 3.2362(28) . 1_555 N SI La1 3.3263(27) . 3_555 N SI La2 3.3105(21) . 2_655 N SI La2 3.3113(21) . -1_665 N SI O1 1.6177(21) . 1_555 N SI O2 1.6302(21) . 1_555 N SI O3 1.6203(16) . 1_555 N SI O3 1.6203(16) . -4_556 N SI O5 1.82(21) . 6_554 N SI O5 1.82(21) . -3_556 N O1 La1 2.7340(25) . 3_555 N O1 La2 2.5053(18) . 1_555 N O1 La2 2.5050(18) . -2_566 N O1 SI 1.6177(21) . 1_555 N O2 La1 2.5056(22) . 5_665 N O2 La2 2.5467(18) . 2_655 N O2 La2 2.5472(18) . -1_665 N O2 SI 1.6302(21) . 1_555 N O3 La1 2.6086(19) . 1_555 N O3 La1 2.4644(16) . 2_554 N O3 La2 2.8730(21) . -1_665 N O3 SI 1.6203(16) . 1_555 N O3 O5 0.93(26) . 6_554 N O4 La1 2.3110(16) . 1_555 N O4 La1 2.3110(16) . 3_555 N O4 La1 2.3110(16) . 5_555 N O5 La1 2.73(25) . 2_555 N O5 La1 2.41(15) . 3_555 N O5 La1 2.55(23) . 4_555 N O5 SI 1.82(21) . 2_555 N O5 O3 0.93(26) . 2_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 La1 O2 99.36(5) 5_555 . 3_655 N O1 La1 O3 147.901(33) 5_555 . 1_555 N O1 La1 O3 71.09(4) 5_555 . 6_555 N O1 La1 O3 71.09(4) 5_555 . -3_555 N O1 La1 O3 147.901(33) 5_555 . -4_556 N O1 La1 O4 110.31(4) 5_555 . 1_555 N O1 La1 O5 53(5) 5_555 . 4_554 N O1 La1 O5 92(6) 5_555 . 5_555 N O1 La1 O5 153(4) 5_555 . 6_554 N O1 La1 O5 53(5) 5_555 . -1_556 N O1 La1 O5 92(6) 5_555 . -2_556 N O1 La1 O5 153(4) 5_555 . -3_556 N O2 La1 O3 71.07(4) 3_655 . 1_555 N O2 La1 O3 84.24(4) 3_655 . 6_555 N O2 La1 O3 84.24(4) 3_655 . -3_555 N O2 La1 O3 71.07(4) 3_655 . -4_556 N O2 La1 O4 150.34(6) 3_655 . 1_555 N O2 La1 O5 137(5) 3_655 . 4_554 N O2 La1 O5 87(6) 3_655 . 5_555 N O2 La1 O5 90(5) 3_655 . 6_554 N O2 La1 O5 137(5) 3_655 . -1_556 N O2 La1 O5 87(6) 3_655 . -2_556 N O2 La1 O5 90(5) 3_655 . -3_556 N O3 La1 O3 135.12(5) 1_555 . 6_555 N O3 La1 O3 77.39(4) 1_555 . -3_555 N O3 La1 O3 59.54(6) 1_555 . -4_556 N O3 La1 O4 83.31(4) 1_555 . 1_555 N O3 La1 O5 114(4) 1_555 . 4_554 N O3 La1 O5 117(7) 1_555 . 5_555 N O3 La1 O5 20(5) 1_555 . 6_554 N O3 La1 O5 150(6) 1_555 . -1_556 N O3 La1 O5 58(7) 1_555 . -2_556 N O3 La1 O5 60(4) 1_555 . -3_556 N O3 La1 O3 137.89(7) 6_555 . -3_555 N O3 La1 O3 77.39(4) 6_555 . -4_556 N O3 La1 O4 104.95(4) 6_555 . 1_555 N O3 La1 O5 110(4) 6_555 . 4_554 N O3 La1 O5 22(6) 6_555 . 5_555 N O3 La1 O5 136(4) 6_555 . 6_554 N O3 La1 O5 58(5) 6_555 . -1_556 N O3 La1 O5 159(6) 6_555 . -2_556 N O3 La1 O5 84.4(35) 6_555 . -3_556 N O3 La1 O3 135.12(5) -3_555 . -4_556 N O3 La1 O4 104.95(4) -3_555 . 1_555 N O3 La1 O5 58(5) -3_555 . 4_554 N O3 La1 O5 159(6) -3_555 . 5_555 N O3 La1 O5 84.4(35) -3_555 . 6_554 N O3 La1 O5 110(4) -3_555 . -1_556 N O3 La1 O5 22(6) -3_555 . -2_556 N O3 La1 O5 136(4) -3_555 . -3_556 N O3 La1 O4 83.31(4) -4_556 . 1_555 N O3 La1 O5 150(6) -4_556 . 4_554 N O3 La1 O5 58(7) -4_556 . 5_555 N O3 La1 O5 60(4) -4_556 . 6_554 N O3 La1 O5 114(4) -4_556 . -1_556 N O3 La1 O5 117(7) -4_556 . -2_556 N O3 La1 O5 20(5) -4_556 . -3_556 N O4 La1 O5 67(6) 1_555 . 4_554 N O4 La1 O5 92(5) 1_555 . 5_555 N O4 La1 O5 63(5) 1_555 . 6_554 N O4 La1 O5 67(6) 1_555 . -1_556 N O4 La1 O5 92(5) 1_555 . -2_556 N O4 La1 O5 63(5) 1_555 . -3_556 N O5 La1 O5 121(9) 4_554 . 5_555 N O5 La1 O5 104(9) 4_554 . 6_554 N O5 La1 O5 56(9) 4_554 . -1_556 N O5 La1 O5 66(6) 4_554 . -2_556 N O5 La1 O5 130(8) 4_554 . -3_556 N O5 La1 O5 114(8) 5_555 . 6_554 N O5 La1 O5 66(6) 5_555 . -1_556 N O5 La1 O5 173(12) 5_555 . -2_556 N O5 La1 O5 63(6) 5_555 . -3_556 N O5 La1 O5 130(8) 6_554 . -1_556 N O5 La1 O5 63(6) 6_554 . -2_556 N O5 La1 O5 52(7) 6_554 . -3_556 N O5 La1 O5 121(9) -1_556 . -2_556 N O5 La1 O5 104(9) -1_556 . -3_556 N O5 La1 O5 114(8) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 136.19(4) -2_565 . 1_555 N La2 La2 O1 136.19(4) -2_565 . 3_665 N La2 La2 O1 136.22(4) -2_565 . 5_565 N La2 La2 O2 45.44(4) -2_565 . 2_554 N La2 La2 O2 45.43(4) -2_565 . 4_664 N La2 La2 O2 45.43(4) -2_565 . 6_564 N La2 La2 O1 43.80(4) -2_566 . 1_555 N La2 La2 O1 43.79(4) -2_566 . 3_665 N La2 La2 O1 43.81(4) -2_566 . 5_565 N La2 La2 O2 134.59(4) -2_566 . 2_554 N La2 La2 O2 134.54(4) -2_566 . 4_664 N La2 La2 O2 134.57(4) -2_566 . 6_564 N O1 La2 O1 73.65(6) 1_555 . 3_665 N O1 La2 O1 73.66(6) 1_555 . 5_565 N O1 La2 O2 124.64(5) 1_555 . 2_554 N O1 La2 O2 92.95(5) 1_555 . 4_664 N O1 La2 O2 154.03(4) 1_555 . 6_564 N O1 La2 O1 73.66(6) 3_665 . 5_565 N O1 La2 O2 154.07(4) 3_665 . 2_554 N O1 La2 O2 124.62(5) 3_665 . 4_664 N O1 La2 O2 92.97(5) 3_665 . 6_564 N O1 La2 O2 92.98(5) 5_565 . 2_554 N O1 La2 O2 154.04(4) 5_565 . 4_664 N O1 La2 O2 124.66(5) 5_565 . 6_564 N O2 La2 O2 76.19(6) 2_554 . 4_664 N O2 La2 O2 76.20(6) 2_554 . 6_564 N O2 La2 O2 76.19(6) 4_664 . 6_564 N O1 SI O2 111.95(13) 1_555 . 1_555 N O1 SI O3 111.32(7) 1_555 . 1_555 N O1 SI O3 111.32(7) 1_555 . -4_556 N O1 SI O5 86(9) 1_555 . 6_554 N O1 SI O5 86(9) 1_555 . -3_556 N O2 SI O3 107.92(8) 1_555 . 1_555 N O2 SI O3 107.92(8) 1_555 . -4_556 N O2 SI O5 136(6) 1_555 . 6_554 N O2 SI O5 136(6) 1_555 . -3_556 N O3 SI O3 106.15(12) 1_555 . -4_556 N O3 SI O5 31(7) 1_555 . 6_554 N O3 SI O5 101(6) 1_555 . -3_556 N O3 SI O5 101(6) -4_556 . 6_554 N O3 SI O5 31(7) -4_556 . -3_556 N O5 SI O5 82(11) 6_554 . -3_556 N La1 O1 La2 104.04(4) 3_555 . 1_555 N La1 O1 La2 104.05(4) 3_555 . -2_566 N La1 O1 SI 96.31(9) 3_555 . 1_555 N La2 O1 La2 92.39(8) 1_555 . -2_566 N La2 O1 SI 128.15(5) 1_555 . 1_555 N La2 O1 SI 128.14(5) -2_566 . 1_555 N La1 O2 La2 115.46(4) 5_665 . 2_655 N La1 O2 La2 115.45(4) 5_665 . -1_665 N La1 O2 SI 125.00(10) 5_665 . 1_555 N La2 O2 La2 89.12(8) 2_655 . -1_665 N La2 O2 SI 102.64(6) 2_655 . 1_555 N La2 O2 SI 102.65(6) -1_665 . 1_555 N La1 O3 La1 114.78(6) 1_555 . 2_554 N La1 O3 SI 97.09(7) 1_555 . 1_555 N La1 O3 O5 87(14) 1_555 . 6_554 N La1 O3 SI 142.28(8) 2_554 . 1_555 N La1 O3 O5 76(10) 2_554 . 6_554 N SI O3 O5 87(11) 1_555 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O5 La1 112(9) 2_555 . 3_555 N La1 O5 La1 99(6) 2_555 . 4_555 N La1 O5 SI 88(9) 2_555 . 2_555 N La1 O5 O3 73(15) 2_555 . 2_555 N La1 O5 La1 119(10) 3_555 . 4_555 N La1 O5 SI 132(11) 3_555 . 2_555 N La1 O5 O3 82(9) 3_555 . 2_555 N La1 O5 SI 98(7) 4_555 . 2_555 N La1 O5 O3 158(14) 4_555 . 2_555 N SI O5 O3 63(12) 2_555 . 2_555 N # Powder diffraction data for histogram 1 #data_LA933SI_ESTECHIOMETRIC_p_01 #_pd_block_id #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_H_01|M.A.G.Aranda|RX # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_phase1|M.A.G.Aranda|| #100.0 #; #CW Profile function number 4 with 15 terms #Pseudovoigt profile coefficients as parameterized in #P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). #J. Appl. Cryst.,27,892-900. #Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 7.971 #4(GP) = 0.000 #5(LX) = 1.439 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0570 #11(H/L) = 0.0263 #12(eta) = 1.0000 #13(S400 ) = 1.6E-02 #14(S004 ) = 3.2E-02 #15(S202 ) = 1.2E-02 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_dispersion_real #_atom_type_scat_dispersion_imag #_atom_type_scat_Cromer_Mann_a1 #_atom_type_scat_Cromer_Mann_a2 #_atom_type_scat_Cromer_Mann_a3 #_atom_type_scat_Cromer_Mann_a4 #_atom_type_scat_Cromer_Mann_b1 #_atom_type_scat_Cromer_Mann_b2 #_atom_type_scat_Cromer_Mann_b3 #_atom_type_scat_Cromer_Mann_b4 #_atom_type_scat_Cromer_Mann_c #_atom_type_scat_source #LA -1.720 9.040 #20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 #International_Tables_Vol_C #SI 0.244 0.330 #6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 #International_Tables_Vol_C #O 0.047 0.032 #3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 #International_Tables_Vol_C #_diffrn_radiation_probe x-ray #_diffrn_radiation_polarisn_ratio 0.58 #loop_ #_diffrn_radiation_wavelength #_diffrn_radiation_wavelength_wt #_diffrn_radiation_type #_diffrn_radiation_wavelength_id #1.540598 1.000 K\a~1~ 1 #1.544398 0.450 K\a~2~ 2 #_pd_proc_ls_prof_R_factor 0.0533 #_pd_proc_ls_prof_wR_factor 0.0721 #_pd_proc_ls_prof_wR_expected 0.0472 #_refine_ls_R_Fsqd_factor 0.02639 #_pd_proc_ls_background_function #; GSAS Background function number 7 with 36 terms. #Linear interpolation #1: 237.729 2: 208.185 3: 204.388 4: 212.556 #5: 143.711 6: 153.665 7: 121.413 8: 105.972 #9: 111.040 10: 114.379 11: 117.702 12: 130.925 #13: 136.331 14: 164.003 15: 102.961 16: 102.147 #17: 95.5764 18: 89.7168 19: 92.3419 20: 77.9666 #21: 79.4981 22: 74.0400 23: 75.6198 24: 78.7348 #25: 72.9368 26: 84.8158 27: 74.5695 28: 81.2893 #29: 76.2558 30: 70.4771 31: 75.6304 32: 80.5778 #33: 72.2267 34: 61.6734 35: 75.3528 36: 55.2920 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2005-03-07T16:01:10 #_pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- #_pd_meas_2theta_range_min 10.0 #_pd_meas_2theta_range_max 109.99 #_pd_meas_2theta_range_inc 0.03 #_pd_proc_2theta_range_min 9.98874 #_pd_proc_2theta_range_max 109.97874 #_pd_proc_2theta_range_inc 0.03 # Powder diffraction data for histogram 2 #data_LA933SI_ESTECHIOMETRIC_p_02 #_pd_block_id #2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_H_02|M.A.G.Aranda|hrpt_npd # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2005-03-07T16:01|LA933SI_ESTECHIOMETRIC_phase1|M.A.G.Aranda|| #100.0 #; #CW Profile function number 2 with 18 terms #Profile coefficients for Simpson's rule integration of pseudovoigt function #C.J. Howard (1982). J. Appl. Cryst.,15,615-620. #P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 221.651 #2(GV) = -608.490 #3(GW) = 625.888 #4(LX) = 0.000 #5(LY) = 7.456 #6(trns) = 0.000 #7(asym) = -5.1590 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_diffrn_radiation_wavelength 1.886237 #_pd_proc_ls_prof_R_factor 0.0197 #_pd_proc_ls_prof_wR_factor 0.0262 #_pd_proc_ls_prof_wR_expected 0.0088 #_refine_ls_R_Fsqd_factor 0.01325 #_pd_proc_ls_background_function #; GSAS Background function number 7 with 36 terms. #Linear interpolation #1: 7239.59 2: 6761.51 3: 6828.86 4: 6524.89 #5: 6729.86 6: 6518.12 7: 6809.55 8: 7101.31 #9: 7236.50 10: 8036.91 11: 8176.62 12: 8544.48 #13: 8004.75 14: 7272.88 15: 7285.51 16: 7528.14 #17: 7605.53 18: 7667.55 19: 7907.57 20: 8086.89 #21: 8473.76 22: 8467.33 23: 8664.04 24: 8357.14 #25: 8327.96 26: 8629.25 27: 8325.23 28: 8300.60 #29: 8176.38 30: 7351.25 31: 7800.25 32: 7443.45 #33: 7268.06 34: 7547.66 35: 7018.62 36: 7555.89 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2005-03-07T16:01:10 #_pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- #_pd_meas_2theta_range_min 4.0 #_pd_meas_2theta_range_max 164.8 #_pd_meas_2theta_range_inc 0.1 #_pd_proc_2theta_range_min 4.033 #_pd_proc_2theta_range_max 164.833 #_pd_proc_2theta_range_inc 0.1 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# data_SR2SI_NPD_RX_publ _database_code_depnum_ccdc_archive 'CCDC 266929' _pd_block_id 2004-06-11T10:37|SR2SI_NPD_RX|La8Sr2Si6O26|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2004-06-11T10:37 _audit_author_name La8Sr2Si6O26 _audit_update_record ; 2004-06-11T10:37 Initial CIF as created by GSAS2CIF ; _pd_char_colour ? # use ICDD colour descriptions #data_SR2SI_NPD_RX_overall _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 103 _refine_ls_goodness_of_fit_all 1.70 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0403 _pd_proc_ls_prof_wR_factor 0.0231 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ #_pd_phase_block_id #2004-06-11T10:37|SR2SI_NPD_RX_phase1|La8Sr2Si6O26|| # pointers to the diffraction patterns #loop_ #_pd_block_diffractogram_id #2004-06-11T10:37|SR2SI_NPD_RX_H_01|La8Sr2Si6O26|TOF #2004-06-11T10:37|SR2SI_NPD_RX_H_02|La8Sr2Si6O26|TOF #2004-06-11T10:37|SR2SI_NPD_RX_H_09|La8Sr2Si6O26|RX_LAB # Information for phase 1 #data_SR2SI_NPD_RX_phase_1 #_pd_block_id #2004-06-11T10:37|SR2SI_NPD_RX_phase1|La8Sr2Si6O26|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2004-06-11T10:37|SR2SI_NPD_RX_H_01|La8Sr2Si6O26|TOF #2004-06-11T10:37|SR2SI_NPD_RX_H_02|La8Sr2Si6O26|TOF #2004-06-11T10:37|SR2SI_NPD_RX_H_09|La8Sr2Si6O26|RX_LAB _pd_phase_name 'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP' _cell_length_a 9.71191(8) _cell_length_b 9.71191 _cell_length_c 7.23956(7) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 591.36029 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity LA La1 0.23242(7) -0.01319(8) 0.25 0.8 Uani 0.00298 6 LA La2 0.3333 0.6667 -0.00060(13) 0.8 Uani 0.00897 4 SI SI 0.40032(15) 0.37000(14) 0.25 1.0 Uani 0.00359 6 O O1 0.32297(13) 0.48432(14) 0.25 1.0 Uani 0.00867 6 O O2 0.59378(11) 0.47133(13) 0.25 1.0 Uani 0.00772 6 O O3 0.34192(11) 0.25364(10) 0.07004(8) 1.0 Uani 0.01147 12 O O4 0.0 0.0 0.25 1.024(7) Uani 0.01535 2 SR Sr1 0.23242(7) -0.01319(8) 0.25 0.2 Uani 0.00298 6 SR Sr2 0.33333 0.66667 -0.00060(13) 0.2 Uani 0.00897 4 O O5 0.005 0.242 0.61 -0.0039(11) Uiso 0.025 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 La1 0.00249(29) 0.00043(21) 0.0 0.00295(25) 0.0 0.00227(21) La2 0.01083(24) 0.00541(12) 0.0 0.01083(24) 0.0 0.00524(32) SI 0.0024(5) 0.0004(5) 0.0 0.0031(6) 0.0 0.0040(5) O1 0.0163(5) 0.0107(5) 0.0 0.0097(5) 0.0 0.0056(4) O2 0.0026(4) 0.0006(4) 0.0 0.0030(4) 0.0 0.0164(6) O3 0.0228(4) 0.00976(31) -0.00800(29) 0.00824(33) -0.00432(26) 0.00601(24) O4 0.0074(5) 0.00368(25) 0.0 0.0074(5) 0.0 0.0313(12) Sr1 0.00249(29) 0.00042(21) 0.0 0.00295(25) 0.0 0.00227(21) Sr2 0.01083(24) 0.00541(12) 0.0 0.01083(24) 0.0 0.00524(32) loop_ _atom_type_symbol _atom_type_number_in_cell LA 8.0 SI 6.0 O 26.0 SR 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.33 O4.33 Si Sr0.33' _chemical_formula_weight 311.83 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La1 4.0252(10) . 3_555 N La1 La1 4.0252(10) . 5_555 N La1 La2 4.1185(7) . 1_545 N La1 La2 4.1191(7) . -2_556 N La1 SI 3.2311(13) . 1_555 N La1 SI 3.3247(15) . 5_555 N La1 O1 2.7297(13) . 5_555 N La1 O2 2.4946(12) . 3_655 N La1 O3 2.6053(10) . 1_555 N La1 O3 2.4684(7) . 6_555 N La1 O3 2.4684(7) . -3_555 N La1 O3 2.6053(10) . -4_556 N La1 O4 2.3240(5) . 1_555 N La1 Sr1 4.30157(30) . 2_554 N La1 Sr1 4.30157(30) . 2_555 N La1 Sr1 4.0252(10) . 3_555 N La1 Sr1 4.0252(10) . 5_555 N La1 Sr1 4.30157(30) . 6_554 N La1 Sr1 4.30157(30) . 6_555 N La1 Sr2 4.1190(7) . 1_545 N La1 Sr2 4.2637(7) . 2_655 N La1 Sr2 4.2637(7) . -1_665 N La1 Sr2 4.1190(7) . -2_556 N La1 O5 2.4816(6) . 4_554 N La1 O5 2.607160(30) . 5_555 N La1 O5 2.5911(6) . 6_554 N La1 O5 2.4816(6) . -1_556 N La1 O5 2.607160(30) . -2_556 N La1 O5 2.5911(6) . -3_556 N La2 La1 4.1185(7) . 1_565 N La2 La1 4.1191(7) . 3_555 N La2 La1 4.1194(7) . 5_665 N La2 La2 3.6111(18) . -2_565 N La2 La2 3.6284(18) . -2_566 N La2 SI 3.3165(12) . 2_554 N La2 SI 3.3169(12) . 4_664 N La2 SI 3.3161(12) . 6_564 N La2 O1 2.5022(10) . 1_555 N La2 O1 2.5019(10) . 3_665 N La2 O1 2.5015(10) . 5_565 N La2 O2 2.5504(10) . 2_554 N La2 O2 2.5511(10) . 4_664 N La2 O2 2.5506(10) . 6_564 N La2 O3 2.8914(9) . -1_665 N La2 O3 2.8904(9) . -3_565 N La2 O3 2.8911(9) . -5_555 N La2 Sr1 4.1185(7) . 1_565 N La2 Sr1 4.2641(7) . 2_554 N La2 Sr1 4.1191(7) . 3_555 N La2 Sr1 4.2638(7) . 4_664 N La2 Sr1 4.1194(7) . 5_665 N La2 Sr1 4.2632(7) . 6_564 N La2 Sr2 0.00056 . 1_555 N La2 Sr2 3.6111(18) . -2_565 N La2 Sr2 3.6284(18) . -2_566 N SI La1 3.2311(13) . 1_555 N SI La1 3.3247(15) . 3_555 N SI La2 3.3161(12) . 2_655 N SI La2 3.3169(12) . -1_665 N SI O1 1.6221(16) . 1_555 N SI O2 1.6278(16) . 1_555 N SI O3 1.6295(10) . 1_555 N SI O3 1.6295(10) . -4_556 N SI Sr1 3.2311(13) . 1_555 N SI Sr1 3.3247(15) . 3_555 N SI Sr1 3.6683(14) . 5_665 N SI Sr2 3.7270(11) . 1_555 N SI Sr2 3.3165(12) . 2_655 N SI Sr2 3.3165(12) . -1_665 N SI Sr2 3.7270(11) . -2_566 N SI O5 1.7532(10) . 6_554 N SI O5 1.7532(10) . -3_556 N O1 La1 2.7297(13) . 3_555 N O1 La2 2.5022(10) . 1_555 N O1 La2 2.5019(10) . -2_566 N O1 SI 1.6221(16) . 1_555 N O1 Sr1 2.7297(13) . 3_555 N O1 Sr2 2.5019(10) . 1_555 N O1 Sr2 2.5019(10) . -2_566 N O2 La1 2.4946(12) . 5_665 N O2 La2 2.5506(10) . 2_655 N O2 La2 2.5511(10) . -1_665 N O2 SI 1.6278(16) . 1_555 N O2 Sr1 2.4946(12) . 5_665 N O2 Sr2 2.5507(10) . 2_655 N O2 Sr2 2.5507(10) . -1_665 N O3 La1 2.6053(10) . 1_555 N O3 La1 2.4684(7) . 2_554 N O3 La2 2.8914(9) . -1_665 N O3 SI 1.6295(10) . 1_555 N O3 Sr1 2.6053(10) . 1_555 N O3 Sr1 2.4684(7) . 2_554 N O3 Sr1 3.4128(10) . 3_555 N O3 Sr2 2.8910(9) . -1_665 N O3 O5 0.9459(8) . 6_554 N O4 La1 2.3240(5) . 1_555 N O4 La1 2.3240(5) . 3_555 N O4 La1 2.3240(5) . 5_555 N O4 Sr1 2.3240(5) . 1_555 N O4 Sr1 2.3240(5) . 3_555 N O4 Sr1 2.3240(5) . 5_555 N Sr1 La1 4.30157(30) . 2_554 N Sr1 La1 4.30157(30) . 2_555 N Sr1 La1 4.0252(10) . 3_555 N Sr1 La1 4.0252(10) . 5_555 N Sr1 La1 4.30157(30) . 6_554 N Sr1 La1 4.30157(30) . 6_555 N Sr1 La2 4.1185(7) . 1_545 N Sr1 La2 4.2632(7) . 2_655 N Sr1 La2 4.2638(7) . -1_665 N Sr1 La2 4.1191(7) . -2_556 N Sr1 SI 3.2311(13) . 1_555 N Sr1 SI 3.6683(14) . 3_655 N Sr1 SI 3.3247(15) . 5_555 N Sr1 O1 2.7297(13) . 5_555 N Sr1 O2 2.4946(12) . 3_655 N Sr1 O3 2.6053(10) . 1_555 N Sr1 O3 3.4128(10) . 5_555 N Sr1 O3 2.4684(7) . 6_555 N Sr1 O3 3.4128(10) . -2_556 N Sr1 O3 2.4684(7) . -3_555 N Sr1 O3 2.6053(10) . -4_556 N Sr1 O4 2.3240(5) . 1_555 N Sr1 Sr1 4.30157(30) . 2_554 N Sr1 Sr1 4.30157(30) . 2_555 N Sr1 Sr1 4.0252(10) . 3_555 N Sr1 Sr1 4.0252(10) . 5_555 N Sr1 Sr1 4.30157(30) . 6_554 N Sr1 Sr1 4.30157(30) . 6_555 N Sr1 Sr2 4.1190(7) . 1_545 N Sr1 Sr2 4.2637(7) . 2_655 N Sr1 Sr2 4.2637(7) . -1_665 N Sr1 Sr2 4.1190(7) . -2_556 N Sr1 O5 2.4816(6) . 4_554 N Sr1 O5 2.607160(30) . 5_555 N Sr1 O5 2.5911(6) . 6_554 N Sr1 O5 2.4816(6) . -1_556 N Sr1 O5 2.607160(30) . -2_556 N Sr1 O5 2.5911(6) . -3_556 N Sr2 La1 4.1190(7) . 1_565 N Sr2 La1 4.2637(7) . 2_554 N Sr2 La1 4.1190(7) . 3_555 N Sr2 La1 4.2637(7) . 4_664 N Sr2 La1 4.1190(7) . 5_665 N Sr2 La1 4.2637(7) . 6_564 N Sr2 La2 0.00056 . 1_555 N Sr2 La2 3.6111(18) . -2_565 N Sr2 La2 3.6284(18) . -2_566 N Sr2 SI 3.7270(11) . 1_555 N Sr2 SI 3.3165(12) . 2_554 N Sr2 SI 3.7270(11) . 3_665 N Sr2 SI 3.3165(12) . 4_664 N Sr2 SI 3.7270(11) . 5_565 N Sr2 SI 3.3165(12) . 6_564 N Sr2 O1 2.5019(10) . 1_555 N Sr2 O1 2.5019(10) . 3_665 N Sr2 O1 2.5019(10) . 5_565 N Sr2 O2 2.5507(10) . 2_554 N Sr2 O2 2.5507(10) . 4_664 N Sr2 O2 2.5507(10) . 6_564 N Sr2 O3 2.8910(9) . -1_665 N Sr2 O3 2.8910(9) . -3_565 N Sr2 O3 2.8910(9) . -5_555 N Sr2 Sr1 4.1190(7) . 1_565 N Sr2 Sr1 4.2637(7) . 2_554 N Sr2 Sr1 4.1190(7) . 3_555 N Sr2 Sr1 4.2637(7) . 4_664 N Sr2 Sr1 4.1190(7) . 5_665 N Sr2 Sr1 4.2637(7) . 6_564 N Sr2 Sr2 3.6111(18) . -2_565 N Sr2 Sr2 3.6284(18) . -2_566 N O5 La1 2.5911(6) . 2_555 N O5 La1 2.607160(30) . 3_555 N O5 La1 2.4816(6) . 4_555 N O5 SI 1.7532(10) . 2_555 N O5 O3 0.9459(8) . 2_555 N O5 Sr1 2.5911(6) . 2_555 N O5 Sr1 2.607160(30) . 3_555 N O5 Sr1 2.4816(6) . 4_555 N O5 O5 2.027080(20) . -4_557 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 La1 O2 99.86(4) 5_555 . 3_655 N O1 La1 O3 148.079(17) 5_555 . 1_555 N O1 La1 O3 71.748(22) 5_555 . 6_555 N O1 La1 O3 71.748(22) 5_555 . -3_555 N O1 La1 O3 148.079(17) 5_555 . -4_556 N O1 La1 O4 110.087(30) 5_555 . 1_555 N O1 La1 Sr1 140.087(30) 5_555 . 3_555 N O1 La1 Sr1 80.087(30) 5_555 . 5_555 N O1 La1 O5 53.370(21) 5_555 . 4_554 N O1 La1 O5 91.414(14) 5_555 . 5_555 N O1 La1 O5 154.727(14) 5_555 . 6_554 N O1 La1 O5 53.370(21) 5_555 . -1_556 N O1 La1 O5 91.414(14) 5_555 . -2_556 N O1 La1 O5 154.727(14) 5_555 . -3_556 N O2 La1 O3 71.660(31) 3_655 . 1_555 N O2 La1 O3 84.917(25) 3_655 . 6_555 N O2 La1 O3 84.917(25) 3_655 . -3_555 N O2 La1 O3 71.660(31) 3_655 . -4_556 N O2 La1 O4 150.05(4) 3_655 . 1_555 N O2 La1 Sr1 120.05(4) 3_655 . 3_555 N O2 La1 Sr1 179.9557 3_655 . 5_555 N O2 La1 O5 141.517(26) 3_655 . 4_554 N O2 La1 O5 89.216(13) 3_655 . 5_555 N O2 La1 O5 90.782(29) 3_655 . 6_554 N O2 La1 O5 141.517(26) 3_655 . -1_556 N O2 La1 O5 89.216(13) 3_655 . -2_556 N O2 La1 O5 90.782(29) 3_655 . -3_556 N O3 La1 O3 135.269(34) 1_555 . 6_555 N O3 La1 O3 76.800(16) 1_555 . -3_555 N O3 La1 O3 60.008(32) 1_555 . -4_556 N O3 La1 O4 82.522(24) 1_555 . 1_555 N O3 La1 Sr1 57.263(24) 1_555 . 3_555 N O3 La1 Sr1 108.383(23) 1_555 . 5_555 N O3 La1 O5 114.889(20) 1_555 . 4_554 N O3 La1 O5 118.509(26) 1_555 . 5_555 N O3 La1 O5 20.974(18) 1_555 . 6_554 N O3 La1 O5 146.031(29) 1_555 . -1_556 N O3 La1 O5 58.501(15) 1_555 . -2_556 N O3 La1 O5 57.144(20) 1_555 . -3_556 N O3 La1 O3 139.65(5) 6_555 . -3_555 N O3 La1 O3 76.800(16) 6_555 . -4_556 N O3 La1 O4 104.073(25) 6_555 . 1_555 N O3 La1 Sr1 109.443(24) 6_555 . 3_555 N O3 La1 Sr1 95.066(27) 6_555 . 5_555 N O3 La1 O5 107.232(28) 6_555 . 4_554 N O3 La1 O5 21.254(19) 6_555 . 5_555 N O3 La1 O5 132.460(26) 6_555 . 6_554 N O3 La1 O5 61.933(21) 6_555 . -1_556 N O3 La1 O5 160.850(32) 6_555 . -2_556 N O3 La1 O5 86.604(20) 6_555 . -3_556 N O3 La1 O3 135.268(34) -3_555 . -4_556 N O3 La1 O4 104.073(25) -3_555 . 1_555 N O3 La1 Sr1 109.443(24) -3_555 . 3_555 N O3 La1 Sr1 95.066(27) -3_555 . 5_555 N O3 La1 O5 61.933(21) -3_555 . 4_554 N O3 La1 O5 160.850(32) -3_555 . 5_555 N O3 La1 O5 86.604(20) -3_555 . 6_554 N O3 La1 O5 107.232(28) -3_555 . -1_556 N O3 La1 O5 21.254(19) -3_555 . -2_556 N O3 La1 O5 132.460(26) -3_555 . -3_556 N O3 La1 O4 82.522(24) -4_556 . 1_555 N O3 La1 Sr1 57.263(24) -4_556 . 3_555 N O3 La1 Sr1 108.383(23) -4_556 . 5_555 N O3 La1 O5 146.031(29) -4_556 . 4_554 N O3 La1 O5 58.501(15) -4_556 . 5_555 N O3 La1 O5 57.144(20) -4_556 . 6_554 N O3 La1 O5 114.889(20) -4_556 . -1_556 N O3 La1 O5 118.509(26) -4_556 . -2_556 N O3 La1 O5 20.974(18) -4_556 . -3_556 N O4 La1 Sr1 30.0 1_555 . 3_555 N O4 La1 Sr1 30.0 1_555 . 5_555 N O4 La1 O5 63.649(14) 1_555 . 4_554 N O4 La1 O5 90.031(12) 1_555 . 5_555 N O4 La1 O5 61.885(14) 1_555 . 6_554 N O4 La1 O5 63.649(14) 1_555 . -1_556 N O4 La1 O5 90.031(12) 1_555 . -2_556 N O4 La1 O5 61.885(14) 1_555 . -3_556 N Sr1 La1 Sr1 60.0 3_555 . 5_555 N Sr1 La1 O5 90.825(13) 3_555 . 4_554 N Sr1 La1 O5 89.269(13) 3_555 . 5_555 N Sr1 La1 O5 36.547(13) 3_555 . 6_554 N Sr1 La1 O5 90.825(13) 3_555 . -1_556 N Sr1 La1 O5 89.269(13) 3_555 . -2_556 N Sr1 La1 O5 36.547(13) 3_555 . -3_556 N Sr1 La1 O5 38.445(14) 5_555 . 4_554 N Sr1 La1 O5 90.785(13) 5_555 . 5_555 N Sr1 La1 O5 89.264(13) 5_555 . 6_554 N Sr1 La1 O5 38.445(14) 5_555 . -1_556 N Sr1 La1 O5 90.785(13) 5_555 . -2_556 N Sr1 La1 O5 89.264(13) 5_555 . -3_556 N O5 La1 O5 115.444(20) 4_554 . 5_555 N O5 La1 O5 105.165(15) 4_554 . 6_554 N O5 La1 O5 48.212(12) 4_554 . -1_556 N O5 La1 O5 67.236(8) 4_554 . -2_556 N O5 La1 O5 125.529(22) 4_554 . -3_556 N O5 La1 O5 111.738(19) 5_555 . 6_554 N O5 La1 O5 67.236(8) 5_555 . -1_556 N O5 La1 O5 176.966(29) 5_555 . -2_556 N O5 La1 O5 65.689(8) 5_555 . -3_556 N O5 La1 O5 125.529(22) 6_554 . -1_556 N O5 La1 O5 65.689(8) 6_554 . -2_556 N O5 La1 O5 46.054(11) 6_554 . -3_556 N O5 La1 O5 115.444(20) -1_556 . -2_556 N O5 La1 O5 105.165(15) -1_556 . -3_556 N O5 La1 O5 111.738(19) -2_556 . -3_556 N La2 La2 La2 179.9604 -2_565 . -2_566 N La2 La2 O1 136.466(22) -2_565 . 1_555 N La2 La2 O1 136.472(22) -2_565 . 3_665 N La2 La2 O1 136.505(22) -2_565 . 5_565 N La2 La2 O2 44.947(24) -2_565 . 2_554 N La2 La2 O2 44.935(24) -2_565 . 4_664 N La2 La2 O2 44.932(24) -2_565 . 6_564 N La2 La2 Sr2 89.976(16) -2_565 . 1_555 N La2 La2 Sr2 0.0 -2_565 . -2_565 N La2 La2 Sr2 179.972 -2_565 . -2_566 N La2 La2 O1 43.520(22) -2_566 . 1_555 N La2 La2 O1 43.511(22) -2_566 . 3_665 N La2 La2 O1 43.526(22) -2_566 . 5_565 N La2 La2 O2 135.082(24) -2_566 . 2_554 N La2 La2 O2 135.042(24) -2_566 . 4_664 N La2 La2 O2 135.062(24) -2_566 . 6_564 N La2 La2 Sr2 89.976(16) -2_566 . 1_555 N La2 La2 Sr2 179.972 -2_566 . -2_565 N La2 La2 Sr2 0.0 -2_566 . -2_566 N O1 La2 O1 73.211(35) 1_555 . 3_665 N O1 La2 O1 73.217(35) 1_555 . 5_565 N O1 La2 O2 125.051(28) 1_555 . 2_554 N O1 La2 O2 93.704(24) 1_555 . 4_664 N O1 La2 O2 154.229(31) 1_555 . 6_564 N O1 La2 Sr2 54.673(11) 1_555 . 1_555 N O1 La2 Sr2 136.466(22) 1_555 . -2_565 N O1 La2 Sr2 43.519(22) 1_555 . -2_566 N O1 La2 O1 73.222(35) 3_665 . 5_565 N O1 La2 O2 154.271(31) 3_665 . 2_554 N O1 La2 O2 125.036(28) 3_665 . 4_664 N O1 La2 O2 93.724(24) 3_665 . 6_564 N O1 La2 Sr2 87.990(25) 3_665 . 1_555 N O1 La2 Sr2 136.480(22) 3_665 . -2_565 N O1 La2 Sr2 43.519(22) 3_665 . -2_566 N O1 La2 O2 93.736(24) 5_565 . 2_554 N O1 La2 O2 154.243(31) 5_565 . 4_664 N O1 La2 O2 125.075(28) 5_565 . 6_564 N O1 La2 Sr2 127.801(19) 5_565 . 1_555 N O1 La2 Sr2 136.497(22) 5_565 . -2_565 N O1 La2 Sr2 43.519(22) 5_565 . -2_566 N O2 La2 O2 75.42(4) 2_554 . 4_664 N O2 La2 O2 75.43(4) 2_554 . 6_564 N O2 La2 Sr2 117.027(19) 2_554 . 1_555 N O2 La2 Sr2 44.938(24) 2_554 . -2_565 N O2 La2 Sr2 135.074(24) 2_554 . -2_566 N O2 La2 O2 75.42(4) 4_664 . 6_564 N O2 La2 Sr2 45.907(26) 4_664 . 1_555 N O2 La2 Sr2 44.938(24) 4_664 . -2_565 N O2 La2 Sr2 135.044(24) 4_664 . -2_566 N O2 La2 Sr2 103.894(25) 6_564 . 1_555 N O2 La2 Sr2 44.938(24) 6_564 . -2_565 N O2 La2 Sr2 135.068(24) 6_564 . -2_566 N Sr2 La2 Sr2 89.996(12) 1_555 . -2_565 N Sr2 La2 Sr2 89.996(12) 1_555 . -2_566 N Sr2 La2 Sr2 180.0 -2_565 . -2_566 N O1 SI O2 112.07(10) 1_555 . 1_555 N O1 SI O3 110.79(6) 1_555 . 1_555 N O1 SI O3 110.79(6) 1_555 . -4_556 N O1 SI Sr1 130.44(7) 1_555 . 1_555 N O1 SI Sr1 54.70(6) 1_555 . 3_555 N O1 SI Sr2 136.59(5) 1_555 . 2_655 N O1 SI Sr2 136.59(5) 1_555 . -1_665 N O1 SI O5 88.20(6) 1_555 . 6_554 N O1 SI O5 88.20(6) 1_555 . -3_556 N O2 SI O3 108.40(6) 1_555 . 1_555 N O2 SI O3 108.40(6) 1_555 . -4_556 N O2 SI Sr1 117.49(7) 1_555 . 1_555 N O2 SI Sr1 166.77(8) 1_555 . 3_555 N O2 SI Sr2 48.58(4) 1_555 . 2_655 N O2 SI Sr2 48.58(4) 1_555 . -1_665 N O2 SI O5 140.12(5) 1_555 . 6_554 N O2 SI O5 140.12(5) 1_555 . -3_556 N O3 SI O3 106.17(9) 1_555 . -4_556 N O3 SI Sr1 53.20(4) 1_555 . 1_555 N O3 SI Sr1 79.03(5) 1_555 . 3_555 N O3 SI Sr2 112.36(6) 1_555 . 2_655 N O3 SI Sr2 60.66(4) 1_555 . -1_665 N O3 SI O5 32.212(35) 1_555 . 6_554 N O3 SI O5 94.49(7) 1_555 . -3_556 N O3 SI Sr1 53.20(4) -4_556 . 1_555 N O3 SI Sr1 79.03(5) -4_556 . 3_555 N O3 SI Sr2 60.66(4) -4_556 . 2_655 N O3 SI Sr2 112.36(6) -4_556 . -1_665 N O3 SI O5 94.49(7) -4_556 . 6_554 N O3 SI O5 32.212(35) -4_556 . -3_556 N Sr1 SI Sr1 75.743(32) 1_555 . 3_555 N Sr1 SI Sr2 81.250(25) 1_555 . 2_655 N Sr1 SI Sr2 81.250(25) 1_555 . -1_665 N Sr1 SI O5 53.117(32) 1_555 . 6_554 N Sr1 SI O5 53.117(32) 1_555 . -3_556 N Sr1 SI Sr2 139.644(26) 3_555 . 2_655 N Sr1 SI Sr2 139.644(26) 3_555 . -1_665 N Sr1 SI O5 46.877(31) 3_555 . 6_554 N Sr1 SI O5 46.877(31) 3_555 . -3_556 N Sr2 SI Sr2 65.97(4) 2_655 . -1_665 N Sr2 SI O5 132.80(5) 2_655 . 6_554 N Sr2 SI O5 92.864(30) 2_655 . -3_556 N Sr2 SI O5 92.864(30) -1_665 . 6_554 N Sr2 SI O5 132.80(5) -1_665 . -3_556 N O5 SI O5 70.63(5) 6_554 . -3_556 N La1 O1 La2 103.784(28) 3_555 . 1_555 N La1 O1 La2 103.802(28) 3_555 . -2_566 N La1 O1 SI 96.29(7) 3_555 . 1_555 N La1 O1 Sr1 0.0 3_555 . 3_555 N La1 O1 Sr2 103.789(28) 3_555 . 1_555 N La1 O1 Sr2 103.789(28) 3_555 . -2_566 N La2 O1 La2 92.95(4) 1_555 . -2_566 N La2 O1 SI 128.036(33) 1_555 . 1_555 N La2 O1 Sr1 103.784(28) 1_555 . 3_555 N La2 O1 Sr2 0.0 1_555 . 1_555 N La2 O1 Sr2 92.95(4) 1_555 . -2_566 N La2 O1 SI 128.019(33) -2_566 . 1_555 N La2 O1 Sr1 103.802(28) -2_566 . 3_555 N La2 O1 Sr2 92.96(4) -2_566 . 1_555 N La2 O1 Sr2 0.0 -2_566 . -2_566 N SI O1 Sr1 96.29(7) 1_555 . 3_555 N SI O1 Sr2 128.025(33) 1_555 . 1_555 N SI O1 Sr2 128.025(33) 1_555 . -2_566 N Sr1 O1 Sr2 103.789(28) 3_555 . 1_555 N Sr1 O1 Sr2 103.789(28) 3_555 . -2_566 N Sr2 O1 Sr2 92.96(4) 1_555 . -2_566 N La1 O2 La2 115.366(30) 5_665 . 2_655 N La1 O2 La2 115.359(30) 5_665 . -1_665 N La1 O2 SI 124.36(7) 5_665 . 1_555 N La1 O2 Sr1 0.0 5_665 . 5_665 N La1 O2 Sr2 115.357(30) 5_665 . 2_655 N La1 O2 Sr2 115.357(30) 5_665 . -1_665 N La2 O2 La2 90.12(5) 2_655 . -1_665 N La2 O2 SI 102.81(5) 2_655 . 1_555 N La2 O2 Sr1 115.366(30) 2_655 . 5_665 N La2 O2 Sr2 0.0 2_655 . 2_655 N La2 O2 Sr2 90.13(5) 2_655 . -1_665 N La2 O2 SI 102.83(5) -1_665 . 1_555 N La2 O2 Sr1 115.359(30) -1_665 . 5_665 N La2 O2 Sr2 90.12(5) -1_665 . 2_655 N La2 O2 Sr2 0.0 -1_665 . -1_665 N SI O2 Sr1 124.36(7) 1_555 . 5_665 N SI O2 Sr2 102.83(5) 1_555 . 2_655 N SI O2 Sr2 102.83(5) 1_555 . -1_665 N Sr1 O2 Sr2 115.357(30) 5_665 . 2_655 N Sr1 O2 Sr2 115.357(30) 5_665 . -1_665 N Sr2 O2 Sr2 90.12(5) 2_655 . -1_665 N La1 O3 La1 115.92(4) 1_555 . 2_554 N La1 O3 SI 96.74(5) 1_555 . 1_555 N La1 O3 Sr1 0.0 1_555 . 1_555 N La1 O3 Sr1 115.92(4) 1_555 . 2_554 N La1 O3 Sr2 101.617(27) 1_555 . -1_665 N La1 O3 O5 78.67(5) 1_555 . 6_554 N La1 O3 SI 142.59(6) 2_554 . 1_555 N La1 O3 Sr1 115.92(4) 2_554 . 1_555 N La1 O3 Sr1 0.0 2_554 . 2_554 N La1 O3 Sr2 100.153(32) 2_554 . -1_665 N La1 O3 O5 87.66(5) 2_554 . 6_554 N SI O3 Sr1 96.74(5) 1_555 . 1_555 N SI O3 Sr1 142.59(6) 1_555 . 2_554 N SI O3 Sr2 89.92(6) 1_555 . -1_665 N SI O3 O5 81.11(6) 1_555 . 6_554 N Sr1 O3 Sr1 115.92(4) 1_555 . 2_554 N Sr1 O3 Sr2 101.617(27) 1_555 . -1_665 N Sr1 O3 O5 78.67(5) 1_555 . 6_554 N Sr1 O3 Sr2 100.153(32) 2_554 . -1_665 N Sr1 O3 O5 87.66(5) 2_554 . 6_554 N Sr2 O3 O5 170.98(5) -1_665 . 6_554 N La1 O4 La1 120.0 1_555 . 3_555 N La1 O4 La1 120.0 1_555 . 5_555 N La1 O4 Sr1 0.0 1_555 . 1_555 N La1 O4 Sr1 120.0 1_555 . 3_555 N La1 O4 Sr1 120.0 1_555 . 5_555 N La1 O4 La1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 3_555 . 1_555 N La1 O4 Sr1 0.0 3_555 . 3_555 N La1 O4 Sr1 120.0 3_555 . 5_555 N La1 O4 Sr1 120.0 5_555 . 1_555 N La1 O4 Sr1 120.0 5_555 . 3_555 N La1 O4 Sr1 0.0 5_555 . 5_555 N Sr1 O4 Sr1 120.0 1_555 . 3_555 N Sr1 O4 Sr1 120.0 1_555 . 5_555 N Sr1 O4 Sr1 120.0 3_555 . 5_555 N La1 Sr1 La1 60.0 3_555 . 5_555 N La1 Sr1 SI 53.180(28) 3_555 . 1_555 N La1 Sr1 SI 111.077(27) 3_555 . 5_555 N La1 Sr1 O1 140.087(30) 3_555 . 5_555 N La1 Sr1 O2 120.05(4) 3_555 . 3_655 N La1 Sr1 O3 57.263(24) 3_555 . 1_555 N La1 Sr1 O3 109.443(24) 3_555 . 6_555 N La1 Sr1 O3 109.443(24) 3_555 . -3_555 N La1 Sr1 O3 57.263(24) 3_555 . -4_556 N La1 Sr1 O4 30.0 3_555 . 1_555 N La1 Sr1 Sr1 0.0 3_555 . 3_555 N La1 Sr1 Sr1 60.0 3_555 . 5_555 N La1 Sr1 Sr2 150.590(13) 3_555 . 1_545 N La1 Sr1 Sr2 97.493(21) 3_555 . 2_655 N La1 Sr1 Sr2 97.494(21) 3_555 . -1_665 N La1 Sr1 Sr2 150.590(13) 3_555 . -2_556 N La1 Sr1 O5 90.825(13) 3_555 . 4_554 N La1 Sr1 O5 89.269(13) 3_555 . 5_555 N La1 Sr1 O5 36.547(13) 3_555 . 6_554 N La1 Sr1 O5 90.825(13) 3_555 . -1_556 N La1 Sr1 O5 89.269(13) 3_555 . -2_556 N La1 Sr1 O5 36.547(13) 3_555 . -3_556 N La1 Sr1 SI 113.180(28) 5_555 . 1_555 N La1 Sr1 SI 51.077(27) 5_555 . 5_555 N La1 Sr1 O1 80.087(30) 5_555 . 5_555 N La1 Sr1 O2 179.9557 5_555 . 3_655 N La1 Sr1 O3 108.383(23) 5_555 . 1_555 N La1 Sr1 O3 95.066(27) 5_555 . 6_555 N La1 Sr1 O3 95.066(27) 5_555 . -3_555 N La1 Sr1 O3 108.383(23) 5_555 . -4_556 N La1 Sr1 O4 30.0 5_555 . 1_555 N La1 Sr1 Sr1 60.0 5_555 . 3_555 N La1 Sr1 Sr1 0.0 5_555 . 5_555 N La1 Sr1 Sr2 104.331(21) 5_555 . 1_545 N La1 Sr1 Sr2 147.307(14) 5_555 . 2_655 N La1 Sr1 Sr2 147.307(14) 5_555 . -1_665 N La1 Sr1 Sr2 104.331(21) 5_555 . -2_556 N La1 Sr1 O5 38.445(14) 5_555 . 4_554 N La1 Sr1 O5 90.785(13) 5_555 . 5_555 N La1 Sr1 O5 89.264(13) 5_555 . 6_554 N La1 Sr1 O5 38.445(14) 5_555 . -1_556 N La1 Sr1 O5 90.785(13) 5_555 . -2_556 N La1 Sr1 O5 89.264(13) 5_555 . -3_556 N SI Sr1 SI 164.257(32) 1_555 . 5_555 N SI Sr1 O1 166.73(4) 1_555 . 5_555 N SI Sr1 O2 66.870(35) 1_555 . 3_655 N SI Sr1 O3 30.055(16) 1_555 . 1_555 N SI Sr1 O3 105.766(23) 1_555 . 6_555 N SI Sr1 O3 105.766(23) 1_555 . -3_555 N SI Sr1 O3 30.055(16) 1_555 . -4_556 N SI Sr1 O4 83.180(28) 1_555 . 1_555 N SI Sr1 Sr1 53.180(28) 1_555 . 3_555 N SI Sr1 Sr1 113.180(28) 1_555 . 5_555 N SI Sr1 Sr2 134.098(22) 1_555 . 1_545 N SI Sr1 Sr2 50.246(21) 1_555 . 2_655 N SI Sr1 Sr2 50.246(21) 1_555 . -1_665 N SI Sr1 Sr2 134.098(22) 1_555 . -2_556 N SI Sr1 O5 137.667(24) 1_555 . 4_554 N SI Sr1 O5 88.498(14) 1_555 . 5_555 N SI Sr1 O5 32.766(18) 1_555 . 6_554 N SI Sr1 O5 137.667(24) 1_555 . -1_556 N SI Sr1 O5 88.498(14) 1_555 . -2_556 N SI Sr1 O5 32.766(18) 1_555 . -3_556 N SI Sr1 O1 29.010(30) 5_555 . 5_555 N SI Sr1 O2 128.87(4) 5_555 . 3_655 N SI Sr1 O3 145.650(23) 5_555 . 1_555 N SI Sr1 O3 78.236(23) 5_555 . 6_555 N SI Sr1 O3 78.236(23) 5_555 . -3_555 N SI Sr1 O3 145.650(23) 5_555 . -4_556 N SI Sr1 O4 81.077(27) 5_555 . 1_555 N SI Sr1 Sr1 111.077(27) 5_555 . 3_555 N SI Sr1 Sr1 51.077(27) 5_555 . 5_555 N SI Sr1 Sr2 58.944(20) 5_555 . 1_545 N SI Sr1 Sr2 142.148(21) 5_555 . 2_655 N SI Sr1 Sr2 142.148(21) 5_555 . -1_665 N SI Sr1 Sr2 58.944(20) 5_555 . -2_556 N SI Sr1 O5 31.041(15) 5_555 . 4_554 N SI Sr1 O5 91.503(14) 5_555 . 5_555 N SI Sr1 O5 135.061(26) 5_555 . 6_554 N SI Sr1 O5 31.041(15) 5_555 . -1_556 N SI Sr1 O5 91.503(14) 5_555 . -2_556 N SI Sr1 O5 135.061(26) 5_555 . -3_556 N O1 Sr1 O2 99.86(4) 5_555 . 3_655 N O1 Sr1 O3 148.079(17) 5_555 . 1_555 N O1 Sr1 O3 71.748(22) 5_555 . 6_555 N O1 Sr1 O3 71.748(22) 5_555 . -3_555 N O1 Sr1 O3 148.079(17) 5_555 . -4_556 N O1 Sr1 O4 110.087(30) 5_555 . 1_555 N O1 Sr1 Sr1 140.087(30) 5_555 . 3_555 N O1 Sr1 Sr1 80.087(30) 5_555 . 5_555 N O1 Sr1 Sr2 36.149(16) 5_555 . 1_545 N O1 Sr1 Sr2 118.370(22) 5_555 . 2_655 N O1 Sr1 Sr2 118.370(22) 5_555 . -1_665 N O1 Sr1 Sr2 36.149(16) 5_555 . -2_556 N O1 Sr1 O5 53.370(21) 5_555 . 4_554 N O1 Sr1 O5 91.414(14) 5_555 . 5_555 N O1 Sr1 O5 154.727(14) 5_555 . 6_554 N O1 Sr1 O5 53.370(21) 5_555 . -1_556 N O1 Sr1 O5 91.414(14) 5_555 . -2_556 N O1 Sr1 O5 154.727(14) 5_555 . -3_556 N O2 Sr1 O3 71.660(31) 3_655 . 1_555 N O2 Sr1 O3 84.917(25) 3_655 . 6_555 N O2 Sr1 O3 84.917(25) 3_655 . -3_555 N O2 Sr1 O3 71.660(31) 3_655 . -4_556 N O2 Sr1 O4 150.05(4) 3_655 . 1_555 N O2 Sr1 Sr1 120.05(4) 3_655 . 3_555 N O2 Sr1 Sr1 179.9557 3_655 . 5_555 N O2 Sr1 Sr2 75.624(23) 3_655 . 1_545 N O2 Sr1 Sr2 32.725(18) 3_655 . 2_655 N O2 Sr1 Sr2 32.725(18) 3_655 . -1_665 N O2 Sr1 Sr2 75.624(23) 3_655 . -2_556 N O2 Sr1 O5 141.517(26) 3_655 . 4_554 N O2 Sr1 O5 89.216(13) 3_655 . 5_555 N O2 Sr1 O5 90.782(29) 3_655 . 6_554 N O2 Sr1 O5 141.517(26) 3_655 . -1_556 N O2 Sr1 O5 89.216(13) 3_655 . -2_556 N O2 Sr1 O5 90.782(29) 3_655 . -3_556 N O3 Sr1 O3 135.269(34) 1_555 . 6_555 N O3 Sr1 O3 76.800(16) 1_555 . -3_555 N O3 Sr1 O3 60.008(32) 1_555 . -4_556 N O3 Sr1 O4 82.522(24) 1_555 . 1_555 N O3 Sr1 Sr1 57.263(24) 1_555 . 3_555 N O3 Sr1 Sr1 108.383(23) 1_555 . 5_555 N O3 Sr1 Sr2 113.435(19) 1_555 . 1_545 N O3 Sr1 Sr2 71.091(25) 1_555 . 2_655 N O3 Sr1 Sr2 41.618(20) 1_555 . -1_665 N O3 Sr1 Sr2 146.951(27) 1_555 . -2_556 N O3 Sr1 O5 114.889(20) 1_555 . 4_554 N O3 Sr1 O5 118.509(26) 1_555 . 5_555 N O3 Sr1 O5 20.974(18) 1_555 . 6_554 N O3 Sr1 O5 146.031(29) 1_555 . -1_556 N O3 Sr1 O5 58.501(15) 1_555 . -2_556 N O3 Sr1 O5 57.144(20) 1_555 . -3_556 N O3 Sr1 O3 139.65(5) 6_555 . -3_555 N O3 Sr1 O3 76.800(16) 6_555 . -4_556 N O3 Sr1 O4 104.073(25) 6_555 . 1_555 N O3 Sr1 Sr1 109.443(24) 6_555 . 3_555 N O3 Sr1 Sr1 95.066(27) 6_555 . 5_555 N O3 Sr1 Sr2 95.962(28) 6_555 . 1_545 N O3 Sr1 Sr2 68.898(24) 6_555 . 2_655 N O3 Sr1 Sr2 115.783(28) 6_555 . -1_665 N O3 Sr1 Sr2 43.699(24) 6_555 . -2_556 N O3 Sr1 O5 107.232(28) 6_555 . 4_554 N O3 Sr1 O5 21.254(19) 6_555 . 5_555 N O3 Sr1 O5 132.460(26) 6_555 . 6_554 N O3 Sr1 O5 61.933(21) 6_555 . -1_556 N O3 Sr1 O5 160.850(32) 6_555 . -2_556 N O3 Sr1 O5 86.604(20) 6_555 . -3_556 N O3 Sr1 O3 135.268(34) -3_555 . -4_556 N O3 Sr1 O4 104.073(25) -3_555 . 1_555 N O3 Sr1 Sr1 109.443(24) -3_555 . 3_555 N O3 Sr1 Sr1 95.066(27) -3_555 . 5_555 N O3 Sr1 Sr2 43.699(24) -3_555 . 1_545 N O3 Sr1 Sr2 115.783(28) -3_555 . 2_655 N O3 Sr1 Sr2 68.898(24) -3_555 . -1_665 N O3 Sr1 Sr2 95.962(28) -3_555 . -2_556 N O3 Sr1 O5 61.933(21) -3_555 . 4_554 N O3 Sr1 O5 160.850(32) -3_555 . 5_555 N O3 Sr1 O5 86.604(20) -3_555 . 6_554 N O3 Sr1 O5 107.232(28) -3_555 . -1_556 N O3 Sr1 O5 21.254(19) -3_555 . -2_556 N O3 Sr1 O5 132.460(26) -3_555 . -3_556 N O3 Sr1 O4 82.522(24) -4_556 . 1_555 N O3 Sr1 Sr1 57.263(24) -4_556 . 3_555 N O3 Sr1 Sr1 108.383(23) -4_556 . 5_555 N O3 Sr1 Sr2 146.951(27) -4_556 . 1_545 N O3 Sr1 Sr2 41.618(20) -4_556 . 2_655 N O3 Sr1 Sr2 71.091(25) -4_556 . -1_665 N O3 Sr1 Sr2 113.435(19) -4_556 . -2_556 N O3 Sr1 O5 146.031(29) -4_556 . 4_554 N O3 Sr1 O5 58.501(15) -4_556 . 5_555 N O3 Sr1 O5 57.144(20) -4_556 . 6_554 N O3 Sr1 O5 114.889(20) -4_556 . -1_556 N O3 Sr1 O5 118.509(26) -4_556 . -2_556 N O3 Sr1 O5 20.974(18) -4_556 . -3_556 N O4 Sr1 Sr1 30.0 1_555 . 3_555 N O4 Sr1 Sr1 30.0 1_555 . 5_555 N O4 Sr1 Sr2 130.230(19) 1_555 . 1_545 N O4 Sr1 Sr2 124.137(19) 1_555 . 2_655 N O4 Sr1 Sr2 124.137(19) 1_555 . -1_665 N O4 Sr1 Sr2 130.230(19) 1_555 . -2_556 N O4 Sr1 O5 63.649(14) 1_555 . 4_554 N O4 Sr1 O5 90.031(12) 1_555 . 5_555 N O4 Sr1 O5 61.885(14) 1_555 . 6_554 N O4 Sr1 O5 63.649(14) 1_555 . -1_556 N O4 Sr1 O5 90.031(12) 1_555 . -2_556 N O4 Sr1 O5 61.885(14) 1_555 . -3_556 N Sr1 Sr1 Sr1 60.0 3_555 . 5_555 N Sr1 Sr1 Sr2 150.590(13) 3_555 . 1_545 N Sr1 Sr1 Sr2 97.493(21) 3_555 . 2_655 N Sr1 Sr1 Sr2 97.494(21) 3_555 . -1_665 N Sr1 Sr1 Sr2 150.590(13) 3_555 . -2_556 N Sr1 Sr1 O5 90.825(13) 3_555 . 4_554 N Sr1 Sr1 O5 89.269(13) 3_555 . 5_555 N Sr1 Sr1 O5 36.547(13) 3_555 . 6_554 N Sr1 Sr1 O5 90.825(13) 3_555 . -1_556 N Sr1 Sr1 O5 89.269(13) 3_555 . -2_556 N Sr1 Sr1 O5 36.547(13) 3_555 . -3_556 N Sr1 Sr1 Sr2 104.331(21) 5_555 . 1_545 N Sr1 Sr1 Sr2 147.307(14) 5_555 . 2_655 N Sr1 Sr1 Sr2 147.307(14) 5_555 . -1_665 N Sr1 Sr1 Sr2 104.331(21) 5_555 . -2_556 N Sr1 Sr1 O5 38.445(14) 5_555 . 4_554 N Sr1 Sr1 O5 90.785(13) 5_555 . 5_555 N Sr1 Sr1 O5 89.264(13) 5_555 . 6_554 N Sr1 Sr1 O5 38.445(14) 5_555 . -1_556 N Sr1 Sr1 O5 90.785(13) 5_555 . -2_556 N Sr1 Sr1 O5 89.264(13) 5_555 . -3_556 N Sr2 Sr1 Sr2 105.519(12) 1_545 . 2_655 N Sr2 Sr1 Sr2 83.945(8) 1_545 . -1_665 N Sr2 Sr1 Sr2 52.265(24) 1_545 . -2_556 N Sr2 Sr1 O5 67.008(12) 1_545 . 4_554 N Sr2 Sr1 O5 117.158(21) 1_545 . 5_555 N Sr2 Sr1 O5 128.685(12) 1_545 . 6_554 N Sr2 Sr1 O5 88.234(18) 1_545 . -1_556 N Sr2 Sr1 O5 64.904(14) 1_545 . -2_556 N Sr2 Sr1 O5 165.838(21) 1_545 . -3_556 N Sr2 Sr1 Sr2 50.109(24) 2_655 . -1_665 N Sr2 Sr1 Sr2 83.945(8) 2_655 . -2_556 N Sr2 Sr1 O5 171.599(21) 2_655 . 4_554 N Sr2 Sr1 O5 63.739(14) 2_655 . 5_555 N Sr2 Sr1 O5 82.410(17) 2_655 . 6_554 N Sr2 Sr1 O5 130.042(12) 2_655 . -1_556 N Sr2 Sr1 O5 113.841(21) 2_655 . -2_556 N Sr2 Sr1 O5 62.394(11) 2_655 . -3_556 N Sr2 Sr1 Sr2 105.519(12) -1_665 . -2_556 N Sr2 Sr1 O5 130.042(12) -1_665 . 4_554 N Sr2 Sr1 O5 113.841(21) -1_665 . 5_555 N Sr2 Sr1 O5 62.394(11) -1_665 . 6_554 N Sr2 Sr1 O5 171.599(21) -1_665 . -1_556 N Sr2 Sr1 O5 63.739(14) -1_665 . -2_556 N Sr2 Sr1 O5 82.410(17) -1_665 . -3_556 N Sr2 Sr1 O5 88.234(18) -2_556 . 4_554 N Sr2 Sr1 O5 64.904(14) -2_556 . 5_555 N Sr2 Sr1 O5 165.838(21) -2_556 . 6_554 N Sr2 Sr1 O5 67.008(12) -2_556 . -1_556 N Sr2 Sr1 O5 117.158(21) -2_556 . -2_556 N Sr2 Sr1 O5 128.685(12) -2_556 . -3_556 N O5 Sr1 O5 115.444(20) 4_554 . 5_555 N O5 Sr1 O5 105.165(15) 4_554 . 6_554 N O5 Sr1 O5 48.212(12) 4_554 . -1_556 N O5 Sr1 O5 67.236(8) 4_554 . -2_556 N O5 Sr1 O5 125.529(22) 4_554 . -3_556 N O5 Sr1 O5 111.738(19) 5_555 . 6_554 N O5 Sr1 O5 67.236(8) 5_555 . -1_556 N O5 Sr1 O5 176.966(29) 5_555 . -2_556 N O5 Sr1 O5 65.689(8) 5_555 . -3_556 N O5 Sr1 O5 125.529(22) 6_554 . -1_556 N O5 Sr1 O5 65.689(8) 6_554 . -2_556 N O5 Sr1 O5 46.054(11) 6_554 . -3_556 N O5 Sr1 O5 115.444(20) -1_556 . -2_556 N O5 Sr1 O5 105.165(15) -1_556 . -3_556 N O5 Sr1 O5 111.738(19) -2_556 . -3_556 N La2 Sr2 La2 90.0091 1_555 . -2_565 N La2 Sr2 La2 90.009 1_555 . -2_566 N La2 Sr2 SI 84.689(19) 1_555 . 2_554 N La2 Sr2 SI 140.148(27) 1_555 . 4_664 N La2 Sr2 SI 47.517(23) 1_555 . 6_564 N La2 Sr2 O1 125.314(22) 1_555 . 1_555 N La2 Sr2 O1 91.978(28) 1_555 . 3_665 N La2 Sr2 O1 52.191(25) 1_555 . 5_565 N La2 Sr2 O2 62.941(23) 1_555 . 2_554 N La2 Sr2 O2 134.057(27) 1_555 . 4_664 N La2 Sr2 O2 76.097(18) 1_555 . 6_564 N La2 Sr2 O3 135.460(17) 1_555 . -1_665 N La2 Sr2 O3 19.274(17) 1_555 . -3_565 N La2 Sr2 O3 103.406(16) 1_555 . -5_555 N La2 Sr2 Sr1 30.716(13) 1_555 . 1_565 N La2 Sr2 Sr1 133.113(7) 1_555 . 2_554 N La2 Sr2 Sr1 101.913(8) 1_555 . 3_555 N La2 Sr2 Sr1 99.969(8) 1_555 . 4_664 N La2 Sr2 Sr1 130.8099 1_555 . 5_665 N La2 Sr2 Sr1 31.075(14) 1_555 . 6_564 N La2 Sr2 Sr2 90.000(6) 1_555 . -2_565 N La2 Sr2 Sr2 90.000(6) 1_555 . -2_566 N La2 Sr2 La2 180.0 -2_565 . -2_566 N La2 Sr2 SI 57.023(18) -2_565 . 2_554 N La2 Sr2 SI 57.008(18) -2_565 . 4_664 N La2 Sr2 SI 57.014(18) -2_565 . 6_564 N La2 Sr2 O1 136.481(22) -2_565 . 1_555 N La2 Sr2 O1 136.473(22) -2_565 . 3_665 N La2 Sr2 O1 136.489(22) -2_565 . 5_565 N La2 Sr2 O2 44.947(24) -2_565 . 2_554 N La2 Sr2 O2 44.935(24) -2_565 . 4_664 N La2 Sr2 O2 44.932(24) -2_565 . 6_564 N La2 Sr2 O3 79.977(21) -2_565 . -1_665 N La2 Sr2 O3 79.988(21) -2_565 . -3_565 N La2 Sr2 O3 79.992(21) -2_565 . -5_555 N La2 Sr2 Sr1 116.135(12) -2_565 . 1_565 N La2 Sr2 Sr1 64.947(12) -2_565 . 2_554 N La2 Sr2 Sr1 116.139(12) -2_565 . 3_555 N La2 Sr2 Sr1 64.937(12) -2_565 . 4_664 N La2 Sr2 Sr1 116.124(12) -2_565 . 5_665 N La2 Sr2 Sr1 64.952(12) -2_565 . 6_564 N La2 Sr2 Sr2 0.0 -2_565 . -2_565 N La2 Sr2 Sr2 180.0 -2_565 . -2_566 N La2 Sr2 SI 122.993(18) -2_566 . 2_554 N La2 Sr2 SI 122.978(18) -2_566 . 4_664 N La2 Sr2 SI 122.984(18) -2_566 . 6_564 N La2 Sr2 O1 43.519(22) -2_566 . 1_555 N La2 Sr2 O1 43.511(22) -2_566 . 3_665 N La2 Sr2 O1 43.526(22) -2_566 . 5_565 N La2 Sr2 O2 135.071(24) -2_566 . 2_554 N La2 Sr2 O2 135.059(24) -2_566 . 4_664 N La2 Sr2 O2 135.056(24) -2_566 . 6_564 N La2 Sr2 O3 100.006(21) -2_566 . -1_665 N La2 Sr2 O3 100.017(21) -2_566 . -3_565 N La2 Sr2 O3 100.021(21) -2_566 . -5_555 N La2 Sr2 Sr1 63.870(12) -2_566 . 1_565 N La2 Sr2 Sr1 115.056(12) -2_566 . 2_554 N La2 Sr2 Sr1 63.874(12) -2_566 . 3_555 N La2 Sr2 Sr1 115.046(12) -2_566 . 4_664 N La2 Sr2 Sr1 63.859(12) -2_566 . 5_665 N La2 Sr2 Sr1 115.061(12) -2_566 . 6_564 N La2 Sr2 Sr2 180.0 -2_566 . -2_565 N La2 Sr2 Sr2 0.0 -2_566 . -2_566 N SI Sr2 SI 93.177(24) 2_554 . 4_664 N SI Sr2 SI 93.177(24) 2_554 . 6_564 N SI Sr2 O1 97.859(29) 2_554 . 1_555 N SI Sr2 O1 166.247(34) 2_554 . 3_665 N SI Sr2 O1 94.375(23) 2_554 . 5_565 N SI Sr2 O2 28.592(27) 2_554 . 2_554 N SI Sr2 O2 64.908(29) 2_554 . 4_664 N SI Sr2 O2 98.39(4) 2_554 . 6_564 N SI Sr2 O3 122.544(32) 2_554 . -1_665 N SI Sr2 O3 92.810(28) 2_554 . -3_565 N SI Sr2 O3 29.427(21) 2_554 . -5_555 N SI Sr2 Sr1 112.043(21) 2_554 . 1_565 N SI Sr2 Sr1 48.504(23) 2_554 . 2_554 N SI Sr2 Sr1 61.998(15) 2_554 . 3_555 N SI Sr2 Sr1 121.792(27) 2_554 . 4_664 N SI Sr2 Sr1 144.445(23) 2_554 . 5_665 N SI Sr2 Sr1 56.227(22) 2_554 . 6_564 N SI Sr2 Sr2 57.015(18) 2_554 . -2_565 N SI Sr2 Sr2 122.985(18) 2_554 . -2_566 N SI Sr2 SI 93.177(24) 4_664 . 6_564 N SI Sr2 O1 94.374(23) 4_664 . 1_555 N SI Sr2 O1 97.859(29) 4_664 . 3_665 N SI Sr2 O1 166.247(34) 4_664 . 5_565 N SI Sr2 O2 98.39(4) 4_664 . 2_554 N SI Sr2 O2 28.592(27) 4_664 . 4_664 N SI Sr2 O2 64.908(29) 4_664 . 6_564 N SI Sr2 O3 29.427(21) 4_664 . -1_665 N SI Sr2 O3 122.544(32) 4_664 . -3_565 N SI Sr2 O3 92.810(28) 4_664 . -5_555 N SI Sr2 Sr1 144.445(23) 4_664 . 1_565 N SI Sr2 Sr1 56.226(22) 4_664 . 2_554 N SI Sr2 Sr1 112.043(21) 4_664 . 3_555 N SI Sr2 Sr1 48.504(23) 4_664 . 4_664 N SI Sr2 Sr1 61.998(15) 4_664 . 5_665 N SI Sr2 Sr1 121.792(27) 4_664 . 6_564 N SI Sr2 Sr2 57.015(18) 4_664 . -2_565 N SI Sr2 Sr2 122.984(18) 4_664 . -2_566 N SI Sr2 O1 166.247(34) 6_564 . 1_555 N SI Sr2 O1 94.375(23) 6_564 . 3_665 N SI Sr2 O1 97.859(29) 6_564 . 5_565 N SI Sr2 O2 64.908(29) 6_564 . 2_554 N SI Sr2 O2 98.39(4) 6_564 . 4_664 N SI Sr2 O2 28.593(27) 6_564 . 6_564 N SI Sr2 O3 92.810(28) 6_564 . -1_665 N SI Sr2 O3 29.427(21) 6_564 . -3_565 N SI Sr2 O3 122.544(32) 6_564 . -5_555 N SI Sr2 Sr1 61.998(15) 6_564 . 1_565 N SI Sr2 Sr1 121.792(27) 6_564 . 2_554 N SI Sr2 Sr1 144.445(23) 6_564 . 3_555 N SI Sr2 Sr1 56.226(22) 6_564 . 4_664 N SI Sr2 Sr1 112.043(21) 6_564 . 5_665 N SI Sr2 Sr1 48.504(23) 6_564 . 6_564 N SI Sr2 Sr2 57.015(18) 6_564 . -2_565 N SI Sr2 Sr2 122.985(18) 6_564 . -2_566 N O1 Sr2 O1 73.216(35) 1_555 . 3_665 N O1 Sr2 O1 73.216(35) 1_555 . 5_565 N O1 Sr2 O2 125.054(28) 1_555 . 2_554 N O1 Sr2 O2 93.721(24) 1_555 . 4_664 N O1 Sr2 O2 154.248(31) 1_555 . 6_564 N O1 Sr2 O3 88.166(28) 1_555 . -1_665 N O1 Sr2 O3 140.916(34) 1_555 . -3_565 N O1 Sr2 O3 68.535(29) 1_555 . -5_555 N O1 Sr2 Sr1 105.924(30) 1_555 . 1_565 N O1 Sr2 Sr1 71.912(19) 1_555 . 2_554 N O1 Sr2 Sr1 40.062(26) 1_555 . 3_555 N O1 Sr2 Sr1 122.658(25) 1_555 . 4_664 N O1 Sr2 Sr1 62.148(28) 1_555 . 5_665 N O1 Sr2 Sr1 133.797(25) 1_555 . 6_564 N O1 Sr2 Sr2 136.481(22) 1_555 . -2_565 N O1 Sr2 Sr2 43.519(22) 1_555 . -2_566 N O1 Sr2 O1 73.217(35) 3_665 . 5_565 N O1 Sr2 O2 154.248(31) 3_665 . 2_554 N O1 Sr2 O2 125.054(28) 3_665 . 4_664 N O1 Sr2 O2 93.721(24) 3_665 . 6_564 N O1 Sr2 O3 68.535(29) 3_665 . -1_665 N O1 Sr2 O3 88.167(28) 3_665 . -3_565 N O1 Sr2 O3 140.916(34) 3_665 . -5_555 N O1 Sr2 Sr1 62.148(28) 3_665 . 1_565 N O1 Sr2 Sr1 133.796(25) 3_665 . 2_554 N O1 Sr2 Sr1 105.924(30) 3_665 . 3_555 N O1 Sr2 Sr1 71.912(19) 3_665 . 4_664 N O1 Sr2 Sr1 40.062(26) 3_665 . 5_665 N O1 Sr2 Sr1 122.658(25) 3_665 . 6_564 N O1 Sr2 Sr2 136.481(22) 3_665 . -2_565 N O1 Sr2 Sr2 43.519(22) 3_665 . -2_566 N O1 Sr2 O2 93.721(24) 5_565 . 2_554 N O1 Sr2 O2 154.248(31) 5_565 . 4_664 N O1 Sr2 O2 125.054(28) 5_565 . 6_564 N O1 Sr2 O3 140.916(34) 5_565 . -1_665 N O1 Sr2 O3 68.536(29) 5_565 . -3_565 N O1 Sr2 O3 88.167(28) 5_565 . -5_555 N O1 Sr2 Sr1 40.062(26) 5_565 . 1_565 N O1 Sr2 Sr1 122.658(25) 5_565 . 2_554 N O1 Sr2 Sr1 62.148(28) 5_565 . 3_555 N O1 Sr2 Sr1 133.797(25) 5_565 . 4_664 N O1 Sr2 Sr1 105.924(30) 5_565 . 5_665 N O1 Sr2 Sr1 71.912(19) 5_565 . 6_564 N O1 Sr2 Sr2 136.481(22) 5_565 . -2_565 N O1 Sr2 Sr2 43.519(22) 5_565 . -2_566 N O2 Sr2 O2 75.43(4) 2_554 . 4_664 N O2 Sr2 O2 75.43(4) 2_554 . 6_564 N O2 Sr2 O3 124.63(4) 2_554 . -1_665 N O2 Sr2 O3 66.235(27) 2_554 . -3_565 N O2 Sr2 O3 57.681(23) 2_554 . -5_555 N O2 Sr2 Sr1 93.450(22) 2_554 . 1_565 N O2 Sr2 Sr1 71.949(27) 2_554 . 2_554 N O2 Sr2 Sr1 86.187(19) 2_554 . 3_555 N O2 Sr2 Sr1 105.032(30) 2_554 . 4_664 N O2 Sr2 Sr1 160.337(34) 2_554 . 5_665 N O2 Sr2 Sr1 31.918(23) 2_554 . 6_564 N O2 Sr2 Sr2 44.938(24) 2_554 . -2_565 N O2 Sr2 Sr2 135.062(24) 2_554 . -2_566 N O2 Sr2 O2 75.43(4) 4_664 . 6_564 N O2 Sr2 O3 57.681(23) 4_664 . -1_665 N O2 Sr2 O3 124.63(4) 4_664 . -3_565 N O2 Sr2 O3 66.235(27) 4_664 . -5_555 N O2 Sr2 Sr1 160.337(34) 4_664 . 1_565 N O2 Sr2 Sr1 31.918(23) 4_664 . 2_554 N O2 Sr2 Sr1 93.449(22) 4_664 . 3_555 N O2 Sr2 Sr1 71.949(27) 4_664 . 4_664 N O2 Sr2 Sr1 86.186(19) 4_664 . 5_665 N O2 Sr2 Sr1 105.032(30) 4_664 . 6_564 N O2 Sr2 Sr2 44.938(24) 4_664 . -2_565 N O2 Sr2 Sr2 135.062(24) 4_664 . -2_566 N O2 Sr2 O3 66.235(27) 6_564 . -1_665 N O2 Sr2 O3 57.681(23) 6_564 . -3_565 N O2 Sr2 O3 124.63(4) 6_564 . -5_555 N O2 Sr2 Sr1 86.187(19) 6_564 . 1_565 N O2 Sr2 Sr1 105.032(30) 6_564 . 2_554 N O2 Sr2 Sr1 160.337(34) 6_564 . 3_555 N O2 Sr2 Sr1 31.918(23) 6_564 . 4_664 N O2 Sr2 Sr1 93.449(22) 6_564 . 5_665 N O2 Sr2 Sr1 71.949(27) 6_564 . 6_564 N O2 Sr2 Sr2 44.938(24) 6_564 . -2_565 N O2 Sr2 Sr2 135.062(24) 6_564 . -2_566 N O3 Sr2 O3 117.042(12) -1_665 . -3_565 N O3 Sr2 O3 117.042(12) -1_665 . -5_555 N O3 Sr2 Sr1 120.928(20) -1_665 . 1_565 N O3 Sr2 Sr1 80.960(19) -1_665 . 2_554 N O3 Sr2 Sr1 121.554(20) -1_665 . 3_555 N O3 Sr2 Sr1 36.765(18) -1_665 . 4_664 N O3 Sr2 Sr1 36.148(14) -1_665 . 5_665 N O3 Sr2 Sr1 137.501(27) -1_665 . 6_564 N O3 Sr2 Sr2 79.985(21) -1_665 . -2_565 N O3 Sr2 Sr2 100.014(21) -1_665 . -2_566 N O3 Sr2 O3 117.042(12) -3_565 . -5_555 N O3 Sr2 Sr1 36.149(14) -3_565 . 1_565 N O3 Sr2 Sr1 137.501(27) -3_565 . 2_554 N O3 Sr2 Sr1 120.928(20) -3_565 . 3_555 N O3 Sr2 Sr1 80.960(19) -3_565 . 4_664 N O3 Sr2 Sr1 121.554(20) -3_565 . 5_665 N O3 Sr2 Sr1 36.765(18) -3_565 . 6_564 N O3 Sr2 Sr2 79.986(21) -3_565 . -2_565 N O3 Sr2 Sr2 100.015(21) -3_565 . -2_566 N O3 Sr2 Sr1 121.554(20) -5_555 . 1_565 N O3 Sr2 Sr1 36.765(18) -5_555 . 2_554 N O3 Sr2 Sr1 36.149(14) -5_555 . 3_555 N O3 Sr2 Sr1 137.501(27) -5_555 . 4_664 N O3 Sr2 Sr1 120.928(20) -5_555 . 5_665 N O3 Sr2 Sr1 80.960(19) -5_555 . 6_564 N O3 Sr2 Sr2 79.986(21) -5_555 . -2_565 N O3 Sr2 Sr2 100.015(21) -5_555 . -2_566 N Sr1 Sr2 Sr1 158.106(12) 1_565 . 2_554 N Sr1 Sr2 Sr1 102.064(15) 1_565 . 3_555 N Sr1 Sr2 Sr1 96.055(8) 1_565 . 4_664 N Sr1 Sr2 Sr1 102.064(15) 1_565 . 5_665 N Sr1 Sr2 Sr1 61.719(10) 1_565 . 6_564 N Sr1 Sr2 Sr2 116.133(12) 1_565 . -2_565 N Sr1 Sr2 Sr2 63.868(12) 1_565 . -2_566 N Sr1 Sr2 Sr1 61.719(10) 2_554 . 3_555 N Sr1 Sr2 Sr1 103.356(14) 2_554 . 4_664 N Sr1 Sr2 Sr1 96.054(8) 2_554 . 5_665 N Sr1 Sr2 Sr1 103.356(14) 2_554 . 6_564 N Sr1 Sr2 Sr2 64.946(12) 2_554 . -2_565 N Sr1 Sr2 Sr2 115.054(12) 2_554 . -2_566 N Sr1 Sr2 Sr1 158.106(12) 3_555 . 4_664 N Sr1 Sr2 Sr1 102.064(15) 3_555 . 5_665 N Sr1 Sr2 Sr1 96.055(8) 3_555 . 6_564 N Sr1 Sr2 Sr2 116.132(12) 3_555 . -2_565 N Sr1 Sr2 Sr2 63.868(12) 3_555 . -2_566 N Sr1 Sr2 Sr1 61.719(10) 4_664 . 5_665 N Sr1 Sr2 Sr1 103.356(14) 4_664 . 6_564 N Sr1 Sr2 Sr2 64.946(12) 4_664 . -2_565 N Sr1 Sr2 Sr2 115.054(12) 4_664 . -2_566 N Sr1 Sr2 Sr1 158.106(12) 5_665 . 6_564 N Sr1 Sr2 Sr2 116.132(12) 5_665 . -2_565 N Sr1 Sr2 Sr2 63.867(12) 5_665 . -2_566 N Sr1 Sr2 Sr2 64.946(12) 6_564 . -2_565 N Sr1 Sr2 Sr2 115.054(12) 6_564 . -2_566 N Sr2 Sr2 Sr2 180.0 -2_565 . -2_566 N La1 O5 La1 111.686(18) 2_555 . 3_555 N La1 O5 La1 105.008(21) 2_555 . 4_555 N La1 O5 SI 94.12(4) 2_555 . 2_555 N La1 O5 O3 80.36(5) 2_555 . 2_555 N La1 O5 Sr1 0.0 2_555 . 2_555 N La1 O5 Sr1 111.686(18) 2_555 . 3_555 N La1 O5 Sr1 105.008(21) 2_555 . 4_555 N La1 O5 La1 115.389(18) 3_555 . 4_555 N La1 O5 SI 125.180(27) 3_555 . 2_555 N La1 O5 O3 71.08(4) 3_555 . 2_555 N La1 O5 Sr1 111.686(18) 3_555 . 2_555 N La1 O5 Sr1 0.0 3_555 . 3_555 N La1 O5 Sr1 115.389(18) 3_555 . 4_555 N La1 O5 SI 102.08(4) 4_555 . 2_555 N La1 O5 O3 168.14(5) 4_555 . 2_555 N La1 O5 Sr1 105.008(21) 4_555 . 2_555 N La1 O5 Sr1 115.389(18) 4_555 . 3_555 N La1 O5 Sr1 0.0 4_555 . 4_555 N SI O5 O3 66.67(6) 2_555 . 2_555 N SI O5 Sr1 94.12(4) 2_555 . 2_555 N SI O5 Sr1 125.180(27) 2_555 . 3_555 N SI O5 Sr1 102.08(4) 2_555 . 4_555 N O3 O5 Sr1 80.36(5) 2_555 . 2_555 N O3 O5 Sr1 71.08(4) 2_555 . 3_555 N O3 O5 Sr1 168.14(5) 2_555 . 4_555 N Sr1 O5 Sr1 111.686(18) 2_555 . 3_555 N Sr1 O5 Sr1 105.008(21) 2_555 . 4_555 N Sr1 O5 Sr1 115.389(18) 3_555 . 4_555 N # Powder diffraction data for histogram 1 #data_SR2SI_NPD_RX_p_01 #_pd_block_id #2004-06-11T10:37|SR2SI_NPD_RX_H_01|La8Sr2Si6O26|TOF #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:37|SR2SI_NPD_RX_phase1|La8Sr2Si6O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.2537E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.3003E-04 #6(sig-1) = 49.779 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #SR 0.7020 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0131 #_pd_proc_ls_prof_wR_factor 0.0189 #_pd_proc_ls_prof_wR_expected 0.0119 #_refine_ls_R_Fsqd_factor 0.02916 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 1.31069 2: 2.502400E-02 3: -2.453920E-04 4: 1.811940E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 ## Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:37:02 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed 153.00 # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:37|SR2SI_NPD_RX_phase1|La8Sr2Si6O26|| #? #; #TOF Profile function number 1 with 12 terms #Profile coefficients for Von Dreele, #Jorgensen & Windsor convolution function #J. Appl. Cryst., 15,581-589(1982) #Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.3127E-02 #5(sig-0) = 0.000 #2(alp-1) = 5.0000 #4(bet-1) = 5.9293E-04 #6(sig-1) = 95.823 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #LA 0.8240 #International_Tables_Vol_C #SI 0.4149 #International_Tables_Vol_C #O 0.5803 #International_Tables_Vol_C #SR 0.7020 #International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0124 #_pd_proc_ls_prof_wR_factor 0.0169 #_pd_proc_ls_prof_wR_expected 0.0118 #_refine_ls_R_Fsqd_factor 0.02884 #_pd_proc_ls_background_function #; GSAS Background function number 4 with 4 terms. #Power series in Q**2n/n! #1: 1.55007 2: 2.500840E-02 3: -2.532480E-04 4: 1.939010E-06 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 ## Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:37:02 #_pd_calc_method "Rietveld Refinement" #_pd_meas_2theta_fixed -153.00 # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2004-06-11T10:37|SR2SI_NPD_RX_phase1|La8Sr2Si6O26|| #? #; #CW Profile function number 4 with 15 terms #Pseudovoigt profile coefficients as parameterized in #P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). #J. Appl. Cryst.,27,892-900. #Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 5.676 #4(GP) = 0.000 #5(LX) = 2.434 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0569 #11(H/L) = 0.0268 #12(eta) = 0.4292 #13(S400 ) = 1.9E-02 #14(S004 ) = 3.8E-02 #15(S202 ) = 1.1E-02 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #loop_ #_atom_type_symbol #_atom_type_scat_dispersion_real #_atom_type_scat_dispersion_imag #_atom_type_scat_Cromer_Mann_a1 #_atom_type_scat_Cromer_Mann_a2 #_atom_type_scat_Cromer_Mann_a3 #_atom_type_scat_Cromer_Mann_a4 #_atom_type_scat_Cromer_Mann_b1 #_atom_type_scat_Cromer_Mann_b2 #_atom_type_scat_Cromer_Mann_b3 #_atom_type_scat_Cromer_Mann_b4 #_atom_type_scat_Cromer_Mann_c #_atom_type_scat_source #LA -1.720 9.040 #20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 #International_Tables_Vol_C #SI 0.244 0.330 #6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 #International_Tables_Vol_C #O 0.047 0.032 #3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 #International_Tables_Vol_C #SR -0.465 1.820 #17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940 132.376 2.50640 #International_Tables_Vol_C #_diffrn_radiation_probe x-ray #_diffrn_radiation_polarisn_ratio 0.58 #loop_ #_diffrn_radiation_wavelength #_diffrn_radiation_wavelength_wt #_diffrn_radiation_type #_diffrn_radiation_wavelength_id #1.540598 1.000 K\a~1~ 1 #1.544398 0.450 K\a~2~ 2 #_pd_proc_ls_prof_R_factor 0.0662 #_pd_proc_ls_prof_wR_factor 0.0903 #_pd_proc_ls_prof_wR_expected 0.0422 #_refine_ls_R_Fsqd_factor 0.04816 #_pd_proc_ls_background_function #; GSAS Background function number 7 with 36 terms. #Linear interpolation #1: 3211.24 2: 2281.48 3: 471.810 4: 210.211 #5: 196.771 6: 208.875 7: 140.779 8: 177.104 #9: 116.752 10: 113.423 11: 122.803 12: 125.283 #13: 133.188 14: 152.537 15: 156.011 16: 96.9235 #17: 96.8151 18: 111.749 19: 121.412 20: 93.5491 #21: 99.7676 22: 114.018 23: 125.530 24: 107.263 #25: 108.071 26: 113.217 27: 113.432 28: 94.4612 #29: 103.069 30: 110.520 31: 113.597 32: 112.358 #33: 112.362 34: 113.564 35: 115.505 36: 112.081 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #No correction is applied. #; #_exptl_absorpt_correction_T_min 1.00000 #_exptl_absorpt_correction_T_max 1.00000 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2004-06-11T10:37:02 #_pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- #_pd_meas_2theta_range_min 10.0 #_pd_meas_2theta_range_max 109.99 #_pd_meas_2theta_range_inc 0.03 #_pd_proc_2theta_range_min 9.98208 #_pd_proc_2theta_range_max 109.97208 #_pd_proc_2theta_range_inc 0.03