data_CA-NAT_1_RT_publ _pd_block_id 2011-03-22T11:19|CA-NAT_1_RT|Ca-NAT|X14A _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2011-03-22T11:19 _audit_author_name Ca-NAT _audit_update_record ; 2011-03-22T11:19 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 67 _refine_ls_goodness_of_fit_all 3.79 _refine_ls_number_restraints 50 _refine_ls_matrix_type full #============================================================================== # 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 ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _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 Ca-NAT_1_RT _cell_length_a 6.52422(25) _cell_length_b 18.9885(7) _cell_length_c 9.8466(5) _cell_angle_alpha 90.0 _cell_angle_beta 109.7033(27) _cell_angle_gamma 90.0 _cell_volume 1148.43(10) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "C c" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 +x+1/2,-y+1/2,+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 Ca Ca 0.1573(12) 0.14121(33) 0.0562(7) 1.0 Uiso 0.0286(15) 4 Si Si1 0.5032(11) 0.3690(4) 0.0001(8) 1.0 Uiso 0.0163(7) 4 Si Si2 0.2299(12) 0.33351(33) 0.1997(7) 1.0 Uiso 0.0163(7) 4 Si Si3 0.5494(11) 0.08264(35) 0.3337(7) 1.0 Uiso 0.0163(7) 4 Al Al1 0.9333(11) 0.4628(4) 0.0989(7) 1.0 Uiso 0.0163(7) 4 Al Al2 0.3564(11) 0.2186(4) 0.4391(7) 1.0 Uiso 0.0163(7) 4 O O1 0.5437(19) 0.0276(5) 0.4597(10) 1.0 Uiso 0.0179(12) 4 O O2 0.4473(19) 0.0453(5) 0.1776(9) 1.0 Uiso 0.0179(12) 4 O O3 0.4007(17) 0.1520(5) 0.3300(11) 1.0 Uiso 0.0179(12) 4 O O4 0.1162(16) 0.2038(5) 0.4768(14) 1.0 Uiso 0.0179(12) 4 O O5 0.3417(19) 0.3008(5) 0.3595(9) 1.0 Uiso 0.0179(12) 4 O O6 0.0853(14) 0.2730(5) 0.0937(9) 1.0 Uiso 0.0179(12) 4 O O7 0.4245(18) 0.3573(6) 0.1396(11) 1.0 Uiso 0.0179(12) 4 O O8 0.0857(17) 0.3995(5) 0.2208(10) 1.0 Uiso 0.0179(12) 4 O O9 0.7970(12) 0.1104(6) 0.3574(11) 1.0 Uiso 0.0179(12) 4 O O10 0.6581(13) 0.4385(5) 0.0374(13) 1.0 Uiso 0.0179(12) 4 O Wat1 0.8737(25) 0.0755(8) 0.0862(20) 1.0 Uiso 0.0286(15) 4 O Wat2 0.9028(25) 0.3256(8) 0.4293(18) 1.0 Uiso 0.0286(15) 4 O Wat3 0.5681(29) 0.4537(7) 0.3544(15) 1.0 Uiso 0.0286(15) 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al2 Ca O13 Si3" _chemical_formula_weight 386.29 _cell_formula_units_Z 4 # 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 Ca Si3 3.246(9) . 1_555 N Ca Al2 3.277(9) . 102_454 N Ca O2 2.609(12) . 1_555 N Ca O3 2.636(11) . 1_555 N Ca O5 4.138(11) . 1_555 N Ca O5 2.552(11) . 102_454 N Ca O6 2.596(11) . 1_555 N Ca O7 3.864(12) . 102_454 N Ca O8 4.136(11) . 102_454 N Ca O10 3.854(11) . 101_445 N Ca Wat1 2.332(16) . 1_455 N Ca Wat2 2.424(19) . 102_454 N Ca Wat3 2.599(14) . 102_454 N Si1 Si3 3.004(9) . 102_454 N Si1 Al2 3.061(9) . 102_554 N Si1 O1 3.492(13) . 102_454 N Si1 O4 1.620(4) . 102_554 N Si1 O7 1.636(4) . 1_555 N Si1 O9 1.633(4) . 102_454 N Si1 O10 1.627(4) . 1_555 N Si2 Al1 3.077(8) . 1_455 N Si2 Al2 3.112(7) . 1_555 N Si2 Al2 3.048(8) . 102_454 N Si2 O1 3.476(13) . 102_454 N Si2 O5 1.618(4) . 1_555 N Si2 O6 1.624(4) . 1_555 N Si2 O7 1.635(4) . 1_555 N Si2 O8 1.622(4) . 1_555 N Si2 Wat3 3.183(18) . 1_555 N Si3 Ca 3.246(9) . 1_555 N Si3 Si1 3.004(9) . 102_555 N Si3 Al1 3.078(8) . 102_455 N Si3 O1 1.632(4) . 1_555 N Si3 O2 1.618(4) . 1_555 N Si3 O3 1.6291(35) . 1_555 N Si3 O7 3.375(15) . 102_555 N Si3 O9 1.639(4) . 1_555 N Al1 Si2 3.077(8) . 1_655 N Al1 Si3 3.078(8) . 102_554 N Al1 O1 3.595(9) . 101_555 N Al1 O1 1.760(4) . 102_554 N Al1 O2 1.735(4) . 101_555 N Al1 O3 3.381(14) . 102_554 N Al1 O8 1.752(4) . 1_655 N Al1 O10 1.752(4) . 1_555 N Al1 Wat3 3.181(18) . 2_564 N Al2 Ca 3.277(9) . 102_555 N Al2 Si1 3.061(9) . 102_455 N Al2 Si2 3.112(7) . 1_555 N Al2 Si2 3.048(8) . 102_555 N Al2 O3 1.746(4) . 1_555 N Al2 O4 1.750(4) . 1_555 N Al2 O5 1.734(4) . 1_555 N Al2 O6 3.421(7) . 1_555 N Al2 O6 1.744(4) . 102_555 N Al2 O8 3.488(13) . 102_555 N Al2 O10 3.515(15) . 102_455 N Al2 Wat2 3.563(17) . 1_455 N O1 Si1 3.492(13) . 102_555 N O1 Si2 3.476(13) . 102_555 N O1 Si3 1.632(4) . 1_555 N O1 Al1 3.595(9) . 101_445 N O1 Al1 1.760(4) . 102_455 N O1 O2 2.654(11) . 1_555 N O1 O2 2.798(9) . 2_555 N O1 O3 2.697(11) . 1_555 N O1 O6 3.988(12) . 102_555 N O1 O7 3.334(20) . 102_555 N O1 O8 3.458(13) . 101_545 N O1 O8 2.850(11) . 102_555 N O1 O9 2.708(11) . 1_555 N O1 O10 2.937(11) . 102_455 N O1 O10 3.873(14) . 102_555 N O1 Wat1 2.866(18) . 2_555 N O1 Wat2 3.933(18) . 101_445 N O1 Wat3 3.241(21) . 101_445 N O2 Ca 2.609(12) . 1_555 N O2 Si3 1.618(4) . 1_555 N O2 Al1 1.735(4) . 101_445 N O2 O1 2.654(11) . 1_555 N O2 O1 2.798(9) . 2_554 N O2 O3 2.600(10) . 1_555 N O2 O8 2.897(9) . 101_545 N O2 O9 2.673(10) . 1_555 N O2 O10 2.796(10) . 101_445 N O2 Wat1 3.588(22) . 1_455 N O2 Wat1 3.251(23) . 1_555 N O2 Wat2 3.406(20) . 102_454 N O2 Wat3 3.883(22) . 101_445 N O2 Wat3 3.308(18) . 102_454 N O3 Ca 2.636(11) . 1_555 N O3 Si3 1.6291(35) . 1_555 N O3 Al1 3.381(14) . 102_455 N O3 Al2 1.746(4) . 1_555 N O3 O1 2.697(11) . 1_555 N O3 O2 2.600(10) . 1_555 N O3 O4 2.883(10) . 1_555 N O3 O5 2.879(10) . 1_555 N O3 O6 3.421(14) . 1_555 N O3 O6 2.848(11) . 102_555 N O3 O7 3.739(17) . 102_555 N O3 O8 3.753(13) . 102_555 N O3 O9 2.629(11) . 1_555 N O3 O10 3.435(19) . 102_455 N O3 Wat1 3.759(20) . 1_455 N O3 Wat2 3.974(22) . 102_454 N O4 Si1 1.620(4) . 102_455 N O4 Al2 1.750(4) . 1_555 N O4 O3 2.883(10) . 1_555 N O4 O5 2.834(10) . 1_555 N O4 O6 3.934(16) . 1_555 N O4 O6 2.917(11) . 102_555 N O4 O7 2.615(11) . 102_455 N O4 O8 3.748(19) . 102_555 N O4 O9 2.687(11) . 1_455 N O4 O10 2.761(10) . 102_455 N O4 Wat2 2.657(17) . 1_455 N O5 Ca 4.138(11) . 1_555 N O5 Ca 2.552(11) . 102_555 N O5 Si2 1.618(4) . 1_555 N O5 Al2 1.734(4) . 1_555 N O5 O3 2.879(10) . 1_555 N O5 O4 2.834(10) . 1_555 N O5 O6 2.641(10) . 1_555 N O5 O6 2.708(8) . 102_555 N O5 O7 2.631(11) . 1_555 N O5 O8 2.576(10) . 1_555 N O5 Wat1 3.199(20) . 102_455 N O5 Wat2 3.197(24) . 1_455 N O5 Wat2 3.521(22) . 1_555 N O5 Wat3 3.267(17) . 1_555 N O6 Ca 2.596(11) . 1_555 N O6 Si2 1.624(4) . 1_555 N O6 Al2 3.421(7) . 1_555 N O6 Al2 1.744(4) . 102_454 N O6 O1 3.988(12) . 102_454 N O6 O3 3.421(14) . 1_555 N O6 O3 2.848(11) . 102_454 N O6 O4 3.934(16) . 1_555 N O6 O4 2.917(11) . 102_454 N O6 O5 2.641(10) . 1_555 N O6 O5 2.708(8) . 102_454 N O6 O7 2.644(11) . 1_555 N O6 O8 2.708(11) . 1_555 N O6 O9 3.794(16) . 102_454 N O6 Wat1 3.989(20) . 1_455 N O6 Wat2 3.998(22) . 1_455 N O6 Wat2 3.561(21) . 102_454 N O7 Ca 3.864(12) . 102_555 N O7 Si1 1.636(4) . 1_555 N O7 Si2 1.635(4) . 1_555 N O7 Si3 3.375(15) . 102_454 N O7 O1 3.334(20) . 102_454 N O7 O3 3.739(17) . 102_454 N O7 O4 2.615(11) . 102_554 N O7 O5 2.631(11) . 1_555 N O7 O6 2.644(11) . 1_555 N O7 O8 2.713(11) . 1_555 N O7 O9 2.690(11) . 102_454 N O7 O10 2.598(11) . 1_555 N O7 Wat2 3.498(19) . 1_555 N O7 Wat3 2.714(19) . 1_555 N O8 Ca 4.136(11) . 102_555 N O8 Si2 1.622(4) . 1_555 N O8 Al1 1.752(4) . 1_455 N O8 Al2 3.488(13) . 102_454 N O8 O1 3.458(13) . 101_455 N O8 O1 2.850(11) . 102_454 N O8 O2 2.897(9) . 101_455 N O8 O3 3.753(13) . 102_454 N O8 O4 3.748(19) . 102_454 N O8 O5 2.576(10) . 1_555 N O8 O6 2.708(11) . 1_555 N O8 O7 2.713(11) . 1_555 N O8 O10 2.862(11) . 1_455 N O8 Wat1 3.484(21) . 102_455 N O8 Wat2 3.044(21) . 1_455 N O8 Wat3 3.147(22) . 1_555 N O9 Si1 1.633(4) . 102_555 N O9 Si3 1.639(4) . 1_555 N O9 O1 2.708(11) . 1_555 N O9 O2 2.673(10) . 1_555 N O9 O3 2.629(11) . 1_555 N O9 O4 2.687(11) . 1_655 N O9 O6 3.794(16) . 102_555 N O9 O7 2.690(11) . 102_555 N O9 O10 2.596(11) . 102_555 N O9 Wat1 2.953(23) . 1_555 N O9 Wat3 3.465(17) . 101_545 N O10 Ca 3.854(11) . 101_555 N O10 Si1 1.627(4) . 1_555 N O10 Al1 1.752(4) . 1_555 N O10 Al2 3.515(15) . 102_554 N O10 O1 3.873(14) . 102_454 N O10 O1 2.937(11) . 102_554 N O10 O2 2.796(10) . 101_555 N O10 O3 3.435(19) . 102_554 N O10 O4 2.761(10) . 102_554 N O10 O7 2.598(11) . 1_555 N O10 O8 2.862(11) . 1_655 N O10 O9 2.596(11) . 102_454 N O10 Wat1 3.323(20) . 101_455 N O10 Wat3 3.378(20) . 1_555 N O10 Wat3 2.658(19) . 2_564 N Wat1 Ca 2.332(16) . 1_655 N Wat1 O1 2.866(18) . 2_554 N Wat1 O2 3.251(23) . 1_555 N Wat1 O2 3.588(22) . 1_655 N Wat1 O3 3.759(20) . 1_655 N Wat1 O5 3.199(20) . 102_554 N Wat1 O6 3.989(20) . 1_655 N Wat1 O8 3.484(21) . 102_554 N Wat1 O9 2.953(23) . 1_555 N Wat1 O10 3.323(20) . 101_545 N Wat1 Wat2 3.486(18) . 102_454 N Wat1 Wat3 3.416(20) . 101_545 N Wat1 Wat3 3.012(21) . 102_554 N Wat2 Ca 2.424(19) . 102_555 N Wat2 Al2 3.563(17) . 1_655 N Wat2 O1 3.933(18) . 101_555 N Wat2 O2 3.406(20) . 102_555 N Wat2 O3 3.974(22) . 102_555 N Wat2 O4 2.657(17) . 1_655 N Wat2 O5 3.521(22) . 1_555 N Wat2 O5 3.197(24) . 1_655 N Wat2 O6 3.998(22) . 1_655 N Wat2 O6 3.561(21) . 102_555 N Wat2 O7 3.498(19) . 1_555 N Wat2 O8 3.044(21) . 1_655 N Wat2 Wat1 3.486(18) . 102_555 N Wat2 Wat3 3.186(19) . 1_555 N Wat3 Ca 2.599(14) . 102_555 N Wat3 Si2 3.183(18) . 1_555 N Wat3 Al1 3.181(18) . 2_565 N Wat3 O1 3.241(21) . 101_555 N Wat3 O2 3.883(22) . 101_555 N Wat3 O2 3.308(18) . 102_555 N Wat3 O5 3.267(17) . 1_555 N Wat3 O7 2.714(19) . 1_555 N Wat3 O8 3.147(22) . 1_555 N Wat3 O9 3.465(17) . 101_455 N Wat3 O10 3.378(20) . 1_555 N Wat3 O10 2.658(19) . 2_565 N Wat3 Wat1 3.416(20) . 101_455 N Wat3 Wat1 3.012(21) . 102_455 N Wat3 Wat2 3.186(19) . 1_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 Si3 Ca Al2 141.54(28) 1_555 . 102_454 N Si3 Ca O2 29.61(13) 1_555 . 1_555 N Si3 Ca O3 29.93(13) 1_555 . 1_555 N Si3 Ca O5 172.70(32) 1_555 . 102_454 N Si3 Ca O6 109.85(30) 1_555 . 1_555 N Si3 Ca Wat1 98.3(5) 1_555 . 1_455 N Si3 Ca Wat2 93.0(5) 1_555 . 102_454 N Si3 Ca Wat3 108.4(4) 1_555 . 102_454 N Al2 Ca O2 169.9(4) 102_454 . 1_555 N Al2 Ca O3 112.31(31) 102_454 . 1_555 N Al2 Ca O5 31.60(13) 102_454 . 102_454 N Al2 Ca O6 31.95(13) 102_454 . 1_555 N Al2 Ca Wat1 94.1(5) 102_454 . 1_455 N Al2 Ca Wat2 91.7(5) 102_454 . 102_454 N Al2 Ca Wat3 110.0(4) 102_454 . 102_454 N O2 Ca O3 59.44(24) 1_555 . 1_555 N O2 Ca O5 157.56(33) 1_555 . 102_454 N O2 Ca O6 138.3(4) 1_555 . 1_555 N O2 Ca Wat1 93.0(5) 1_555 . 1_455 N O2 Ca Wat2 85.1(5) 1_555 . 102_454 N O2 Ca Wat3 78.9(4) 1_555 . 102_454 N O3 Ca O5 142.78(34) 1_555 . 102_454 N O3 Ca O6 81.65(32) 1_555 . 1_555 N O3 Ca Wat1 98.2(6) 1_555 . 1_455 N O3 Ca Wat2 103.4(6) 1_555 . 102_454 N O3 Ca Wat3 137.6(5) 1_555 . 102_454 N O5 Ca O6 63.48(24) 102_454 . 1_555 N O5 Ca Wat1 81.7(5) 102_454 . 1_455 N O5 Ca Wat2 90.0(5) 102_454 . 102_454 N O5 Ca Wat3 78.7(4) 102_454 . 102_454 N O6 Ca Wat1 108.0(6) 1_555 . 1_455 N O6 Ca Wat2 90.3(6) 1_555 . 102_454 N O6 Ca Wat3 140.6(5) 1_555 . 102_454 N Wat1 Ca Wat2 153.5(8) 1_455 . 102_454 N Wat1 Ca Wat3 75.1(5) 1_455 . 102_454 N Wat2 Ca Wat3 78.7(6) 102_454 . 102_454 N O4 Si1 O7 106.9(6) 102_554 . 1_555 N O4 Si1 O9 111.4(7) 102_554 . 102_454 N O4 Si1 O10 116.5(6) 102_554 . 1_555 N O7 Si1 O9 110.8(6) 1_555 . 102_454 N O7 Si1 O10 105.6(6) 1_555 . 1_555 N O9 Si1 O10 105.6(6) 102_454 . 1_555 N O5 Si2 O6 109.1(6) 1_555 . 1_555 N O5 Si2 O7 107.9(7) 1_555 . 1_555 N O5 Si2 O8 105.3(6) 1_555 . 1_555 N O6 Si2 O7 108.5(6) 1_555 . 1_555 N O6 Si2 O8 113.1(7) 1_555 . 1_555 N O7 Si2 O8 112.8(7) 1_555 . 1_555 N Ca Si3 O1 130.2(6) 1_555 . 1_555 N Ca Si3 O2 52.8(4) 1_555 . 1_555 N Ca Si3 O3 53.8(4) 1_555 . 1_555 N Ca Si3 O9 118.0(5) 1_555 . 1_555 N O1 Si3 O2 109.5(6) 1_555 . 1_555 N O1 Si3 O3 111.6(7) 1_555 . 1_555 N O1 Si3 O9 111.8(7) 1_555 . 1_555 N O2 Si3 O3 106.4(6) 1_555 . 1_555 N O2 Si3 O9 110.3(6) 1_555 . 1_555 N O3 Si3 O9 107.1(7) 1_555 . 1_555 N O1 Al1 O2 106.4(5) 102_554 . 101_555 N O1 Al1 O8 108.5(6) 102_554 . 1_655 N O1 Al1 O10 113.5(6) 102_554 . 1_555 N O2 Al1 O8 112.4(5) 101_555 . 1_655 N O2 Al1 O10 106.6(5) 101_555 . 1_555 N O8 Al1 O10 109.5(6) 1_655 . 1_555 N Ca Al2 O3 126.9(5) 102_555 . 1_555 N Ca Al2 O4 121.9(5) 102_555 . 1_555 N Ca Al2 O5 50.47(35) 102_555 . 1_555 N Ca Al2 O6 51.96(32) 102_555 . 102_555 N O3 Al2 O4 111.1(6) 1_555 . 1_555 N O3 Al2 O5 111.7(6) 1_555 . 1_555 N O3 Al2 O6 109.4(6) 1_555 . 102_555 N O4 Al2 O5 108.9(6) 1_555 . 1_555 N O4 Al2 O6 113.2(7) 1_555 . 102_555 N O5 Al2 O6 102.3(4) 1_555 . 102_555 N Si3 O1 Al1 130.3(7) 1_555 . 102_455 N Ca O2 Si3 97.6(5) 1_555 . 1_555 N Ca O2 Al1 120.3(5) 1_555 . 101_445 N Si3 O2 Al1 139.7(7) 1_555 . 101_445 N Ca O3 Si3 96.2(5) 1_555 . 1_555 N Ca O3 Al2 121.2(5) 1_555 . 1_555 N Si3 O3 Al2 142.5(7) 1_555 . 1_555 N Si1 O4 Al2 130.5(7) 102_455 . 1_555 N Ca O5 Si2 123.7(5) 102_555 . 1_555 N Ca O5 Al2 97.9(4) 102_555 . 1_555 N Si2 O5 Al2 136.3(6) 1_555 . 1_555 N Ca O6 Si2 132.8(5) 1_555 . 1_555 N Ca O6 Al2 96.1(4) 1_555 . 102_454 N Si2 O6 Al2 129.7(7) 1_555 . 102_454 N Si1 O7 Si2 147.5(8) 1_555 . 1_555 N Si2 O8 Al1 131.5(7) 1_555 . 1_455 N Si1 O9 Si3 133.3(8) 102_555 . 1_555 N Si1 O10 Al1 141.1(7) 1_555 . 1_555 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _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 Ca 4.0 0.235 0.324 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 International_Tables_Vol_C Si 12.0 0.085 0.075 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Al 8.0 0.068 0.054 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 International_Tables_Vol_C O 52.0 0.012 0.006 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 0.95 _diffrn_radiation_wavelength 0.72959 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0407 _pd_proc_ls_prof_wR_factor 0.0566 _pd_proc_ls_prof_wR_expected 0.0154 _refine_ls_R_Fsqd_factor 0.16262 _pd_proc_ls_background_function ; GSAS Background function number 1 with 18 terms. Shifted Chebyshev function of 1st kind 1: 3150.20 2: -1655.13 3: 439.339 4: 133.850 5: -512.423 6: 259.923 7: 68.6980 8: -126.116 9: 192.596 10: -39.7417 11: 2.829300E-0212: 114.796 13: -66.9240 14: -7.69262 15: -23.2329 16: -50.7342 17: 59.1987 18: -29.5976 ; _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_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.96800 h= 1.000 k= 1.000 l=-1.000 Prefered orientation correction range: Min= 0.95256, Max= 1.08652 ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 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. #1(GU) = 516.903 #2(GV) = -10.804 #3(GW) = -1.258 #4(GP) = 0.000 #5(LX) = 2.909 #6(LY) = 2.173 #7(S/L) = 0.0005 #8(H/L) = 0.0005 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 20.53 #12(ptec)= 2.17 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2011-03-22T11:19:38 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 4.405 _pd_meas_2theta_range_max 61.6 _pd_meas_2theta_range_inc 0.005 _pd_proc_2theta_range_min 4.41165 _pd_proc_2theta_range_max 61.60666 _pd_proc_2theta_range_inc 0.005 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 4758.0 0.0 7766.00439 . 4608.0 0.0 7708.41113 . 4768.0 0.0 7651.62842 . 4852.0 0.0 7595.64502 . 4927.0 0.0 7540.45996 . 4786.0 0.0 7486.06396 . 4657.0 0.0 7432.43945 . 4713.0 0.0 7379.58350 . 4704.0 0.0 7327.48730 . 4837.0 0.0 7276.14990 . 4691.0 0.0 7225.54785 . 4646.0 0.0 7175.68359 . 4777.0 0.0 7126.54688 . 4750.0 0.0 7078.13232 . 4660.0 0.0 7030.42627 . 4782.0 0.0 6983.42090 . 4770.0 0.0 6937.11182 . 4834.0 0.0 6891.49365 . 4765.0 0.0 6846.55273 . 4788.0 0.0 6802.28320 . 4776.0 0.0 6758.67725 . 4589.0 0.0 6715.72949 . 4648.0 0.0 6673.43408 . 4724.0 0.0 6631.77832 . 4732.0 0.0 6590.75586 . 4712.0 0.0 6550.36182 . 4681.0 0.0 6510.59277 . 4984.0 0.0 6471.43018 . 4787.0 0.0 6432.87744 . 4633.0 0.0 6394.92041 . 4752.0 0.0 6357.56006 . 4655.0 0.0 6320.78174 . 4618.0 0.0 6284.58252 . 4721.0 0.0 6248.95410 . 4609.0 0.0 6213.89404 . 4655.0 0.0 6179.38965 . 4751.0 0.0 6145.43604 . 4731.0 0.0 6112.02930 . 4658.0 0.0 6079.16260 . 4724.0 0.0 6046.82568 . 4595.0 0.0 6015.01367 . 4696.0 0.0 5983.72363 . 4706.0 0.0 5952.94922 . 4728.0 0.0 5922.67773 . 4769.0 0.0 5892.91064 . 4667.0 0.0 5863.63574 . 4683.0 0.0 5834.85156 . 4780.0 0.0 5806.55273 . 4690.0 0.0 5778.72852 . 4768.0 0.0 5751.37549 . 4717.0 0.0 5724.48828 . 4717.0 0.0 5698.06396 . 4671.0 0.0 5672.09180 . 4774.0 0.0 5646.56738 . 4731.0 0.0 5621.48682 . 4632.0 0.0 5596.84521 . 4728.0 0.0 5572.63379 . 4688.0 0.0 5548.84961 . 4754.0 0.0 5525.48682 . 4675.0 0.0 5502.54102 . 4662.0 0.0 5480.00439 . 4562.0 0.0 5457.87402 . 4669.0 0.0 5436.14307 . 4662.0 0.0 5414.81055 . 4707.0 0.0 5393.86523 . 4652.0 0.0 5373.30566 . 4762.0 0.0 5353.12598 . 4541.0 0.0 5333.32324 . 4730.0 0.0 5313.88916 . 4677.0 0.0 5294.82129 . 4739.0 0.0 5276.11426 . 4687.0 0.0 5257.76221 . 4766.0 0.0 5239.76465 . 4657.0 0.0 5222.11133 . 4676.0 0.0 5204.80078 . 4578.0 0.0 5187.82764 . 4689.0 0.0 5171.18945 . 4724.0 0.0 5154.87842 . 4688.0 0.0 5138.89014 . 4781.0 0.0 5123.22363 . 4669.0 0.0 5107.87402 . 4720.0 0.0 5092.83350 . 4724.0 0.0 5078.10010 . 4767.0 0.0 5063.66992 . 4761.0 0.0 5049.54004 . 4800.0 0.0 5035.70264 . 4696.0 0.0 5022.15576 . 4592.0 0.0 5008.89600 . 4585.0 0.0 4995.91943 . 4696.0 0.0 4983.21973 . 4794.0 0.0 4970.79541 . 4718.0 0.0 4958.64160 . 4741.0 0.0 4946.75635 . 4622.0 0.0 4935.13232 . 4586.0 0.0 4923.76807 . 4525.0 0.0 4912.65918 . 4794.0 0.0 4901.80273 . 4914.0 0.0 4891.19482 . 4725.0 0.0 4880.83154 . 4804.0 0.0 4870.70898 . 4661.0 0.0 4860.82373 . 4753.0 0.0 4851.17383 . 4678.0 0.0 4841.75439 . 4771.0 0.0 4832.56152 . 4791.0 0.0 4823.59277 . 4756.0 0.0 4814.84521 . 4836.0 0.0 4806.31396 . 4769.0 0.0 4797.99707 . 4839.0 0.0 4789.89063 . 4961.0 0.0 4781.99268 . 4895.0 0.0 4774.29785 . 4761.0 0.0 4766.80469 . 4698.0 0.0 4759.50977 . 4727.0 0.0 4752.41016 . 4699.0 0.0 4745.50195 . 4800.0 0.0 4738.78320 . 4671.0 0.0 4732.25000 . 4899.0 0.0 4725.90039 . 4738.0 0.0 4719.73096 . 4747.0 0.0 4713.73828 . 4690.0 0.0002163 4707.92041 4707.92090 4645.0 0.0002163 4702.27441 4702.27490 4710.0 0.0002100 4696.79736 4696.79785 4630.0 0.0002163 4691.48584 4691.48633 4668.0 0.0002163 4686.33789 4686.33838 4701.0 0.0002100 4681.35107 4681.35156 4739.0 0.0002100 4676.52246 4676.52295 4680.0 0.0002163 4671.84863 4671.84912 4687.0 0.0002163 4667.32764 4667.32813 4867.0 0.0002041 4662.95703 4662.95752 4666.0 0.0002163 4658.73486 4658.73535 4684.0 0.0002163 4654.65723 4654.65771 4679.0 0.0002163 4650.72217 4650.72266 4607.0 0.0002163 4646.92773 4646.92822 4638.0 0.0002163 4643.27148 4643.27197 4670.0 0.0002163 4639.75000 4639.75049 4667.0 0.0002163 4636.36182 4636.36230 4849.0 0.0002041 4633.10449 4633.10498 4767.0 0.0002100 4629.97559 4629.97607 4709.0 0.0002100 4626.97266 4626.97314 4791.0 0.0002100 4624.09375 4624.09424 4576.0 0.0002163 4621.33643 4621.33691 4663.0 0.0002163 4618.69873 4618.69922 4768.0 0.0002100 4616.17822 4616.17871 4736.0 0.0002100 4613.77246 4613.77295 4652.0 0.0002163 4611.47998 4611.48047 4671.0 0.0002163 4609.29834 4609.29883 4604.0 0.0002163 4607.22559 4607.22607 4636.0 0.0002163 4605.25879 4605.25928 4674.0 0.0002163 4603.39746 4603.39795 4620.0 0.0002163 4601.63867 4601.63916 4684.0 0.0002163 4599.98047 4599.98096 4853.0 0.0002041 4598.42090 4598.42139 4680.0 0.0002163 4596.95850 4596.95898 4677.0 0.0002163 4595.59033 4595.59082 4621.0 0.0002163 4594.31592 4594.31641 4529.0 0.0002228 4593.13232 4593.13232 4593.0 0.0002163 4592.03760 4592.03760 4529.0 0.0002228 4591.03076 4591.03076 4643.0 0.0002163 4590.10986 4590.10986 4595.0 0.0002163 4589.27246 4589.27246 4649.0 0.0002163 4588.51758 4588.51758 4701.0 0.0002100 4587.84277 4587.84277 4682.0 0.0002163 4587.24707 4587.24707 4639.0 0.0002163 4586.72803 4586.72803 4588.0 0.0002163 4586.28467 4586.28467 4803.0 0.0002100 4585.91504 4585.91504 4735.0 0.0002100 4585.61719 4585.61719 4617.0 0.0002163 4585.39014 4585.39014 4688.0 0.0002163 4585.23193 4585.23193 4623.0 0.0002163 4585.14111 4585.14111 4747.0 0.0002100 4585.11621 4585.11621 4661.0 0.0002163 4585.15576 4585.15576 4635.0 0.0002163 4585.25830 4585.25830 4628.0 0.0002163 4585.42188 4585.42188 4618.0 0.0002163 4585.64551 4585.64551 4835.0 0.0002041 4585.92725 4585.92725 4706.0 0.0002100 4586.26611 4586.26611 4572.0 0.0002163 4586.66113 4586.66113 4718.0 0.0002100 4587.10986 4587.10986 4580.0 0.0002163 4587.61182 4587.61182 4706.0 0.0002100 4588.16504 4588.16504 4657.0 0.0002163 4588.76855 4588.76855 4663.0 0.0002163 4589.42139 4589.42139 4654.0 0.0002163 4590.12158 4590.12158 4616.0 0.0002163 4590.86816 4590.86816 4623.0 0.0002163 4591.65967 4591.65967 4690.0 0.0002163 4592.49512 4592.49512 4613.0 0.0002163 4593.37354 4593.37354 4485.0 0.0002228 4594.29297 4594.29297 4705.0 0.0002100 4595.25293 4595.25293 4680.0 0.0002163 4596.25195 4596.25195 4666.0 0.0002163 4597.28906 4597.28906 4777.0 0.0002100 4598.36279 4598.36279 4601.0 0.0002163 4599.47266 4599.47266 4683.0 0.0002163 4600.61670 4600.61670 4767.0 0.0002100 4601.79443 4601.79443 4701.0 0.0002100 4603.00439 4603.00439 4692.0 0.0002100 4604.24609 4604.24609 4674.0 0.0002163 4605.51807 4605.51807 4589.0 0.0002163 4606.81934 4606.81934 4703.0 0.0002100 4608.14844 4608.14844 4650.0 0.0002163 4609.50537 4609.50537 4736.0 0.0002100 4610.88916 4610.88916 4711.0 0.0002100 4612.29785 4612.29785 4691.0 0.0002163 4613.73096 4613.73096 4645.0 0.0002163 4615.18750 4615.18750 4679.0 0.0002163 4616.66699 4616.66699 4639.0 0.0002163 4618.16797 4618.16797 4602.0 0.0002163 4619.68945 4619.68945 4596.0 0.0002163 4621.23145 4621.23145 4575.0 0.0002163 4622.79248 4622.79248 4499.0 0.0002228 4624.37158 4624.37158 4687.0 0.0002163 4625.96826 4625.96826 4663.0 0.0002163 4627.58154 4627.58154 4534.0 0.0002228 4629.21045 4629.21045 4594.0 0.0002163 4630.85449 4630.85449 4719.0 0.0002100 4632.51270 4632.51270 4808.0 0.0002100 4634.18408 4634.18408 4666.0 0.0002163 4635.86865 4663.23096 4653.0 0.0002163 4637.56494 4665.27246 4657.0 0.0002163 4639.27246 4667.33203 4520.0 0.0002228 4640.99023 4669.40820 4637.0 0.0002163 4642.71826 4671.50195 4600.0 0.0002163 4644.45557 4673.61182 4787.0 0.0002100 4646.20068 4675.73682 4680.0 0.0002163 4647.95410 4677.87793 4610.0 0.0002163 4649.71436 4680.03320 4600.0 0.0002163 4651.48096 4682.20264 4664.0 0.0002163 4653.25391 4684.38672 4709.0 0.0002100 4655.03174 4686.58398 4639.0 0.0002163 4656.81396 4688.79395 4772.0 0.0002100 4658.60059 4691.01709 4681.0 0.0002163 4660.39063 4693.25293 4688.0 0.0002163 4662.18311 4695.50000 4700.0 0.0002100 4663.97852 4697.76025 4771.0 0.0002100 4665.77539 4700.03125 4715.0 0.0002100 4667.57324 4702.31299 4572.0 0.0002163 4669.37158 4704.60596 4637.0 0.0002163 4671.17041 4706.91016 4763.0 0.0002100 4672.96924 4709.22510 4740.0 0.0002100 4674.76660 4711.54980 4634.0 0.0002163 4676.56250 4713.88428 4684.0 0.0002163 4678.35693 4716.22998 4542.0 0.0002228 4680.14893 4718.58496 4786.0 0.0002100 4681.93799 4720.94971 4701.0 0.0002100 4683.72412 4723.32471 4742.0 0.0002100 4685.50635 4725.70898 4749.0 0.0002100 4687.28467 4728.10352 4593.0 0.0002163 4689.05811 4730.50732 4741.0 0.0002100 4690.82666 4732.92090 4546.0 0.0002228 4692.58984 4735.34424 4587.0 0.0002163 4694.34766 4737.77783 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2369.09790 2202.0 0.000453 2033.56909 2369.98145 2182.0 0.000453 2032.20862 2370.60254 2151.0 0.000473 2030.84521 2370.96338 2225.0 0.000453 2029.47974 2370.98389 2210.0 0.000453 2028.11243 2370.67603 2213.0 0.000453 2026.74426 2370.03662 2221.0 0.000453 2025.37317 2369.05640 2261.0 0.000434 2024.00024 2367.74463 2148.0 0.000473 2022.62646 2366.11401 2101.0 0.000473 2021.24988 2364.18994 2188.0 0.000453 2019.87170 2361.98169 2228.0 0.000453 2018.49170 2359.52710 2115.0 0.000473 2017.11096 2356.86597 2152.0 0.000473 2015.72766 2354.03540 2153.0 0.000473 2014.34265 2351.07666 2121.0 0.000473 2012.95593 2348.03809 2166.0 0.000453 2011.56885 2344.96265 2145.0 0.000473 2010.17920 2341.89282 2152.0 0.000473 2008.78796 2338.87378 2173.0 0.000453 2007.39624 2335.94629 2062.0 0.000494 2006.00208 2333.17822 2205.0 0.000453 2004.60632 2330.55542 2126.0 0.000473 2003.20935 2328.10132 2079.0 0.000473 2001.81213 2325.88403 2089.0 0.000473 2000.41235 2323.91309 2007.0 0.000494 1999.01135 2322.20557 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1795.0 . . . 1728.0 . . . 1758.0 . . . 1761.0 . . . 1832.0 . . . 1746.0 . . . 1817.0 . . . 1774.0 . . . 1799.0 . . . 1778.0 . . . 1756.0 . . . 1816.0 . . . 1774.0 . . . 1818.0 . . . 1767.0 . . . 1794.0 . . . 1768.0 . . . 1747.0 . . . 1784.0 . . . 1695.0 . . . 1800.0 . . . 1693.0 . . . 1753.0 . . . 1664.0 . . . 1730.0 . . . 1673.0 . . . 1702.0 . . . 1764.0 . . . 1680.0 . . . 1767.0 . . . 1753.0 . . . 1768.0 . . . 1745.0 . . . 1694.0 . . . 1793.0 . . . 1699.0 . . . 1695.0 . . . 1740.0 . . . 1730.0 . . . 1656.0 . . . 1794.0 . . . 1702.0 . . . 1731.0 . . . 1829.0 . . . 1715.0 . . . 1676.0 . . . 1720.0 . . . 1730.0 . . . 1711.0 . . . 1772.0 . . . 1696.0 . . . 1770.0 . . . 1735.0 . . . 1779.0 . . . 1699.0 . . . 1727.0 . . . 1809.0 . . . 1774.0 . . . 1640.0 . . . 1803.0 . . . 1671.0 . . . 1772.0 . . . 1769.0 . . . 1727.0 . . . 1744.0 . . . 1767.0 . . . 1787.0 . . . 1756.0 . . . 1747.0 . . . 1705.0 . . . 1763.0 . . . 1838.0 . . . 1708.0 . . . 1752.0 . . . 1724.0 . . . 1693.0 . . . 1799.0 . . . 1788.0 . . . 1740.0 . . . 1676.0 . . . 1717.0 . . . 1770.0 . . . 1850.0 . . . 1705.0 . . . 1768.0 . . . 1827.0 . . . 1782.0 . . . 1726.0 . . . 1830.0 . . . 1781.0 . . . 1773.0 . . . 1736.0 . . . 1741.0 . . . 1768.0 . . . 1807.0 . . . 1808.0 . . . 1721.0 . . . 1762.0 . . . 1686.0 . . . 1719.0 . . . 1702.0 . . . 1735.0 . . . 1740.0 . . . 1765.0 . . . 1684.0 . . . 1749.0 . . . 1691.0 . . . 1765.0 . . . 1851.0 . . . 1733.0 . . . 1671.0 . . . 1708.0 . . . 1731.0 . . . 1710.0 . . . 1689.0 . . . 1681.0 . . . 1680.0 . . . 1674.0 . . . 1690.0 . . . 1663.0 . . . 1701.0 . . . 1748.0 . . . 1668.0 . . . 1736.0 . . . 1649.0 . . . 1707.0 . . . 1652.0 . . . 1775.0 . . . 1669.0 . . . 1758.0 . . . 1725.0 . . . 1755.0 . . . 1666.0 . . . 1744.0 . . . 1767.0 . . . 1699.0 . . . 1761.0 . . . 1746.0 . . . 1698.0 . . . 1619.0 . . . 1783.0 . . . 1679.0 . . . 1719.0 . . . 1761.0 . . . 1662.0 . . . 1675.0 . . . 1712.0 . . . 1680.0 . . . 1747.0 . . . 1670.0 . . . 1736.0 . . . 1660.0 . . . 1741.0 . . . 1775.0 . . . 1761.0 . . . 1649.0 . . . 1689.0 . . . 1725.0 . . . 1723.0 . . . 1691.0 . . . 1722.0 . . . 1646.0 . . . 1736.0 . . . 1735.0 . . . 1675.0 . . . 1709.0 . . . 1698.0 . . . 1747.0 . . . 1732.0 . . . 1731.0 . . . 1708.0 . . . 1700.0 . . . 1744.0 . . . 1682.0 . . . 1720.0 . . . 1734.0 . . . 1724.0 . . . 1810.0 . . . 1692.0 . . . 1794.0 . . . 1677.0 . . . 1712.0 . . . 1754.0 . . . 1628.0 . . . 1712.0 . . . 1667.0 . . . 1702.0 . . . 1716.0 . . . 1611.0 . . . 1697.0 . . . 1755.0 . . . 1721.0 . . . 1651.0 . . . 1662.0 . . . 1728.0 . . . 1674.0 . . . 1767.0 . . . 1755.0 . . . 1769.0 . . . 1713.0 . . . 1708.0 . . . 1735.0 . . . 1633.0 . . . 1758.0 . . . 1718.0 . . . 1736.0 . . . 1657.0 . . . 1722.0 . . . 1725.0 . . . 1706.0 . . . 1704.0 . . . 1742.0 . . . 1696.0 . . . 1636.0 . . . 1800.0 . . . 1814.0 . . . 1773.0 . . . 1740.0 . . . 1924.0 . . . 1795.0 . . . 1707.0 . . . 1755.0 . . . 1790.0 . . . 1779.0 . . . 1728.0 . . . 1756.0 . . . 1720.0 . . . 1808.0 . . . 1825.0 . . . 1761.0 . . . 1792.0 . . . 1758.0 . . . 1814.0 . . . 1783.0 . . . 1771.0 . . . 1741.0 . . . 1780.0 . . . 1749.0 . . . 1783.0 . . . 1832.0 . . . 1798.0 . . . 1766.0 . . . 1913.0 . . . 1757.0 . . . 1778.0 . . . 1780.0 . . . 1835.0 . . . 1887.0 . . . 1836.0 . . . 1811.0 . . . 1846.0 . . . 1804.0 . . . 1837.0 . . . 1829.0 . . . 1808.0 . . . 1892.0 . . . 1766.0 . . . 1797.0 . . . 1800.0 . . . 1828.0 . . . 1827.0 . . . 1746.0 . . . 1780.0 . . . 1787.0 . . . 1758.0 . . . 1764.0 . . . 1829.0 . . . 1723.0 . . . 1810.0 . . . 1855.0 . . . 1805.0 . . . 1783.0 . . . 1786.0 . . . 1783.0 . . . 1707.0 . . . 1786.0 . . . 1815.0 . . . 1785.0 . . . 1781.0 . . . 1796.0 . . . 1824.0 . . . 1706.0 . . . 1731.0 . . . 1778.0 . . . 1780.0 . . . 1795.0 . . . 1761.0 . . . 1741.0 . . . 1706.0 . . . 1773.0 . . . 1744.0 . . . 1742.0 . . . 1841.0 . . . 1786.0 . . . 1692.0 . . . 1757.0 . . . 1725.0 . . . 1746.0 . . . 1693.0 . . . 1630.0 . . . 1669.0 . . . 1690.0 . . . 1729.0 . . . 1738.0 . . . 1737.0 . . . 1705.0 . . . 1753.0 . . . 1707.0 . . . 1802.0 . . . 1827.0 . . . 1784.0 . . . _pd_meas_number_of_points 11440 _pd_proc_number_of_points 11440 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 2 1 o 7669.457 8631.447 -88.17 6.63279 41.94 1 1 -1 o 15582.485 16538.551 105.90 5.86474 75.51 1 1 0 o 1839.585 2031.214 162.73 5.84409 8.35 0 0 2 o 15009.246 13962.277 7.49 4.63506 20.39 0 4 0 o 17227.152 15464.026 180.00 4.74713 24.58 1 1 -2 o 14300.188 14395.262 31.84 4.37934 37.80 1 1 1 o 2901.577 2879.033 -85.06 4.35364 6.93 1 3 -1 o 7795.720 7880.745 -156.19 4.41677 20.36 1 3 0 o 7448.457 7606.791 171.71 4.40793 18.96 0 2 2 o 3428.068 3131.430 129.35 4.16520 7.46 0 4 1 o 4921.011 4882.096 -166.66 4.22533 11.05 1 3 -2 o 1572.809 1762.936 -152.42 3.66793 2.92 1 3 1 o 4476.858 4237.483 101.87 3.65279 7.57 0 4 2 o 1380.795 1055.480 -36.90 3.31640 1.89 1 1 -3 o 9058.853 7916.748 -30.93 3.18655 12.21 1 1 2 o 11232.755 9705.205 60.70 3.17003 14.17 1 5 -1 o 6814.442 6646.250 16.70 3.23362 9.31 1 5 0 o 5493.691 5307.414 140.21 3.23014 7.33 0 6 0 o 626.110 536.370 0.00 3.16475 0.41 2 0 -2 o 9211.769 7836.338 25.39 3.08311 6.26 2 0 0 o 10675.645 9676.683 2.17 3.07112 6.73 0 2 3 o 8233.141 7710.302 135.27 2.93833 9.08 2 2 -1 o 8024.997 6743.069 -84.87 3.08503 10.54 0 6 1 o 5208.441 5194.639 -55.23 2.99503 5.97 2 2 -2 o 28304.143 25941.600 179.32 2.93237 34.13 1 3 -3 o 20334.680 18972.607 -71.52 2.87873 22.25 2 2 0 o 9494.812 9088.058 16.24 2.92205 10.86 1 3 2 o 43980.21 40933.90 -120.10 2.86653 45.43 1 5 -2 o 26349.301 25372.617 152.70 2.90247 29.16 1 5 1 o 43837.92 42165.71 54.89 2.89495 46.64 0 4 3 o 1520.290 1520.654 -37.05 2.58973 1.31 0 6 2 o 918.595 1003.547 55.64 2.61363 0.83 2 4 -1 o 861.513 1018.052 -74.90 2.68849 0.84 2 2 -3 o 2846.759 3199.473 164.50 2.57518 2.73 2 2 1 o 2064.276 2872.933 -118.59 2.56124 1.86 2 4 -2 o 4006.072 4064.886 -130.27 2.58564 3.78 2 4 0 o 1229.274 1316.552 -61.41 2.57856 1.13 1 1 -4 o 4938.494 5316.509 -22.76 2.43905 3.95 1 1 3 o 8319.010 8068.342 -79.03 2.42867 6.15 1 5 -3 o 1058.252 1342.802 -49.66 2.46149 0.86 1 5 2 o 2572.747 3149.332 -145.66 2.45386 1.96 1 7 -1 o 2833.575 3188.900 101.23 2.48300 2.26 1 7 0 o 5566.498 6285.353 8.79 2.48142 4.48 0 0 4 o 3506.554 3796.249 143.86 2.31753 1.20 2 4 -3 o 1492.175 1526.632 -18.70 2.33079 1.12 1 3 -4 o 2926.495 3197.972 -150.05 2.29244 2.05 1 7 -2 o 2663.545 2867.300 -44.67 2.32328 1.88 2 4 1 o 1519.270 1644.959 24.90 2.32043 1.07 1 7 1 o 1978.494 2144.057 -9.54 2.31942 1.33 0 2 4 o 4241.910 4309.202 111.96 2.25143 2.74 1 3 3 o 966.448 959.048 50.65 2.28382 0.60 0 8 0 o 1458.977 1300.032 180.00 2.37356 0.51 2 0 -4 o 11074.063 11341.711 60.19 2.25033 3.88 2 0 2 o 343.874 355.866 111.83 2.23640 0.11 0 8 1 o 3624.599 4287.430 43.31 2.29939 2.47 0 6 3 o 18893.838 19386.895 -59.65 2.21093 11.69 2 2 -4 o 4052.850 3864.163 154.05 2.18967 2.69 2 6 -1 o 9732.692 9160.032 14.50 2.27144 6.68 2 2 2 o 9410.150 9105.402 -4.00 2.17682 5.70 2 6 -2 o 13659.952 13669.013 31.43 2.20839 9.02 2 6 0 o 2421.914 2353.386 -140.16 2.20397 1.54 0 4 4 o 4451.212 4680.791 -116.56 2.08260 2.50 3 1 -2 o 753.975 899.944 113.49 2.14758 0.50 3 1 -1 o 3566.096 4413.203 -106.81 2.14453 2.36 0 8 2 o 1903.186 2415.112 39.36 2.11267 1.12 1 7 -3 o 991.489 980.910 -48.56 2.07790 0.56 1 7 2 o 1336.391 1269.009 76.62 2.07330 0.74 1 5 -4 o 1185.347 1108.801 -129.41 2.06434 0.67 1 5 3 o 1658.860 1559.905 42.67 2.05803 0.90 2 4 -4 o 2922.305 3079.570 -138.93 2.03343 1.68 2 4 2 o 363.801 432.081 44.09 2.02313 0.19 3 1 -3 o 21.163 21.140 43.64 2.04347 0.01 2 6 -3 o 505.041 506.518 -92.49 2.04318 0.29 3 1 0 o 7256.733 7571.623 151.72 2.03561 4.09 2 6 1 o 3154.985 3296.660 39.59 2.03620 1.71 3 3 -2 o 3351.966 3243.038 -12.45 2.04547 1.97 3 3 -1 o 4935.440 4971.596 -173.25 2.04283 2.86 1 1 -5 o 2650.480 2842.326 -1.75 1.95746 1.33 1 1 4 o 1963.415 2440.857 100.42 1.95055 0.93 1 9 -1 o 3614.886 4664.967 152.90 1.99622 1.86 1 9 0 o 283.714 362.208 -77.21 1.99540 0.14 3 3 -3 o 13084.590 13850.686 -98.69 1.95491 7.10 3 3 0 o 1344.585 1813.292 -129.93 1.94803 0.69 1 3 -5 o 1204.821 1301.695 -1.22 1.87921 0.57 1 3 4 o 1883.263 1931.177 -76.83 1.87309 0.85 0 6 4 o 3429.468 3471.364 -64.73 1.86979 1.52 1 9 -2 o 122.004 136.194 -10.36 1.91034 0.06 1 9 1 o 4028.414 4398.887 -175.65 1.90820 1.91 0 8 3 o 1540.571 1715.552 21.24 1.88234 0.69 2 2 -5 o 286.632 293.279 31.84 1.85820 0.14 2 8 -1 o 1201.103 1968.139 -174.01 1.91926 0.60 2 2 3 o 9559.270 9401.938 -62.41 1.84773 4.18 3 1 -4 o 2161.181 2183.884 48.87 1.87184 1.10 3 1 1 o 6019.904 6116.771 -74.45 1.86180 2.79 2 8 -2 o 3320.318 3632.457 -5.96 1.88077 1.57 2 8 0 o 643.618 681.004 65.05 1.87804 0.30 0 10 0 o 4434.598 5852.257 180.00 1.89885 1.04 0 2 5 o 10069.563 9665.998 -97.05 1.81965 4.27 1 7 3 o 3155.564 2984.586 119.41 1.81770 1.32 0 10 1 o 7123.644 7226.234 -93.88 1.86023 3.11 3 5 -2 o 194.734 206.709 -125.37 1.87851 0.10 3 5 -1 o 3142.563 3255.070 71.57 1.87646 1.55 2 6 -4 o 1018.801 990.082 110.15 1.83396 0.47 2 6 2 o 914.830 925.434 47.17 1.82640 0.39 1 7 -4 o 12016.376 11724.772 -19.53 1.82204 5.27 3 3 -4 o 14858.714 15043.496 -83.52 1.80306 6.89 3 3 1 o 2766.717 2922.592 36.87 1.79408 1.18 3 5 -3 o 13677.426 12854.689 -5.05 1.80764 6.29 3 5 0 o 6481.329 6686.411 69.74 1.80219 2.83 2 4 -5 o 3417.827 3077.242 -32.47 1.75983 1.44 2 8 -3 o 949.262 902.728 69.99 1.77555 0.40 2 4 3 o 1898.485 1552.280 112.96 1.75093 0.75 2 8 1 o 6970.705 6415.735 -144.12 1.77096 2.84 0 4 5 o 8093.649 6752.649 26.72 1.72698 3.10 1 5 -5 o 6264.462 4889.338 -128.21 1.74728 2.51 1 9 -3 o 5114.095 4586.410 94.01 1.76678 2.09 1 9 2 o 450.910 404.553 -140.87 1.76395 0.18 1 5 4 o 519.897 404.653 26.20 1.74236 0.20 0 10 2 o 11852.698 10624.415 -104.51 1.75712 4.70 3 1 -5 o 794.451 679.200 -5.47 1.67929 0.31 3 1 2 o 1115.711 1018.671 -158.14 1.66915 0.41 3 5 -4 o 3750.929 2972.054 -172.92 1.68557 1.49 3 5 1 o 10676.320 9104.067 94.39 1.67823 4.00 0 8 4 o 2093.707 1690.342 28.35 1.65820 0.74 1 1 -6 o 3794.480 3514.210 -79.56 1.62834 1.34 1 1 5 o 10475.328 9802.258 -136.93 1.62348 3.52 3 7 -2 o 1224.834 939.930 -132.94 1.69044 0.48 3 7 -1 o 1257.991 949.566 -50.61 1.68895 0.49 2 0 -6 o 24093.117 22284.725 39.58 1.61619 4.31 3 3 -5 o 3970.334 3655.088 -156.17 1.62909 1.49 2 0 4 o 12988.713 12377.911 122.11 1.60758 2.14 2 6 -5 o 882.795 834.259 34.45 1.62572 0.31 3 3 2 o 3893.017 3575.426 -169.53 1.61983 1.31 2 6 3 o 4158.588 3805.207 80.10 1.61870 1.41 0 6 5 o 5457.328 5087.493 113.39 1.59972 1.79 2 8 -4 o 4241.522 3741.955 16.04 1.63305 1.54 1 11 -1 o 2896.633 2638.904 -18.32 1.66232 1.04 2 2 -6 o 684.548 683.780 41.76 1.59327 0.23 1 11 0 o 11780.080 10601.489 -111.71 1.66185 4.22 2 8 2 o 1958.142 1834.880 104.05 1.62770 0.67 2 2 4 o 302.898 352.940 -39.37 1.58502 0.10 3 7 -3 o 1408.216 1290.477 114.73 1.63824 0.52 3 7 0 o 1970.571 1734.607 48.86 1.63418 0.70 1 9 -4 o 6334.408 5861.334 149.11 1.60134 2.12 1 3 -6 o 446.704 564.481 62.10 1.58246 0.15 0 10 3 o 5108.412 4668.414 -97.34 1.61781 1.72 1 9 3 o 3032.179 2812.634 163.45 1.59839 1.00 1 3 5 o 3256.349 4937.746 -172.04 1.57799 1.04 1 7 -5 o 4349.541 4365.109 -106.49 1.59291 1.44 2 10 -1 o 24337.223 22864.129 -155.70 1.64106 8.65 1 7 4 o 7299.931 7819.135 -167.11 1.58918 2.36 4 0 -2 o 36528.48 32319.568 -173.21 1.63102 6.92 2 10 -2 o 3301.531 3003.827 -80.68 1.61681 1.15 2 10 0 o 651.162 602.718 -168.04 1.61507 0.22 1 11 -2 o 2267.837 2156.791 -108.20 1.61174 0.77 1 11 1 o 495.059 473.618 87.67 1.61045 0.16 0 0 6 o 1983.710 2243.223 46.58 1.54502 0.31 4 2 -2 o 878.485 838.492 128.64 1.60748 0.32 4 2 -3 o 8.592 9.420 76.04 1.58548 0.00 4 2 -1 o 988.502 1237.967 -62.65 1.58221 0.36 2 4 -6 o 6361.294 6447.078 171.01 1.52996 2.04 0 2 6 o 416.783 442.736 27.41 1.52496 0.12 2 4 4 o 941.777 1041.654 -143.24 1.52264 0.27 3 5 -5 o 5038.599 5549.864 99.05 1.54088 1.66 0 12 0 o 3170.788 3906.521 180.00 1.58238 0.51 3 5 2 o 620.219 634.316 -109.60 1.53304 0.19 2 10 -3 o 1353.631 1581.302 -93.58 1.54849 0.43 2 10 1 o 2268.027 2476.191 -106.06 1.54545 0.71 3 7 -4 o 4187.980 4604.471 -24.21 1.54574 1.38 0 12 1 o 208.277 779.531 11.91 1.55981 0.07 4 0 -4 o 1806.412 1974.765 44.34 1.54155 0.31 3 7 1 o 5575.929 6140.297 87.83 1.54007 1.75 4 0 0 o 3084.639 3262.733 -175.35 1.53556 0.50 1 5 -6 o 847.239 1482.864 -82.28 1.50124 0.25 1 5 5 o 639.001 945.460 -44.27 1.49743 0.18 1 11 -3 o 1593.605 1733.008 126.35 1.52269 0.48 4 2 -4 o 1514.376 1697.608 110.86 1.52163 0.50 1 11 2 o 427.977 491.969 89.81 1.52088 0.12 4 2 0 o 1219.492 1751.731 -15.74 1.51586 0.38 4 4 -2 o 250.179 268.350 115.30 1.54252 0.08 3 1 -6 o 1125.042 1639.461 29.63 1.49556 0.36 4 4 -3 o 5530.863 5879.289 155.48 1.52305 1.83 4 4 -1 o 203.474 241.054 10.03 1.52015 0.07 3 1 3 o 1396.981 1888.987 -83.20 1.48636 0.41 0 4 6 o 9226.535 9183.231 -128.56 1.46917 2.58 0 12 2 o 5661.079 8283.368 -173.11 1.49751 1.66 3 9 -2 o 195.501 501.587 59.24 1.50980 0.06 3 9 -1 o 316.180 911.167 -121.69 1.50873 0.11 2 8 -5 o 16762.873 18691.873 74.19 1.48084 4.99 0 8 5 o 604.930 760.660 -172.00 1.46111 0.17 2 8 3 o 23324.262 23604.895 -62.65 1.47553 6.56 3 3 -6 o 3136.092 4252.626 -120.49 1.45978 0.96 3 3 3 o 1615.491 3224.761 19.54 1.45121 0.45 0 10 4 o 1587.965 1556.618 -74.45 1.46879 0.45 3 9 -3 o 5449.350 5148.627 -150.09 1.47226 1.64 3 9 0 o 5663.321 5379.727 -65.79 1.46931 1.63 1 9 -5 o 908.641 1149.527 -82.62 1.43910 0.25 2 6 -6 o 188.380 242.348 119.26 1.43936 0.05 4 4 -4 o 1559.398 1575.230 -132.13 1.46618 0.48 1 9 4 o 4311.800 4645.190 18.64 1.43634 1.14 2 10 -4 o 14.409 26.879 0.35 1.45123 0.00 2 6 4 o 502.264 513.931 49.58 1.43327 0.13 4 4 0 o 1212.596 1504.031 137.39 1.46102 0.36 2 10 2 o 868.509 1669.780 -136.57 1.44748 0.24 3 7 -5 o 1239.580 1267.663 -110.51 1.43189 0.35 4 2 -5 o 2688.225 2957.450 -113.55 1.42965 0.82 3 7 2 o 1306.794 1601.188 -110.00 1.42558 0.36 4 2 1 o 4800.142 5979.080 -60.51 1.42249 1.34 1 1 -7 o 177.662 210.993 -104.41 1.39133 0.04 1 1 6 o 360.212 387.835 42.03 1.38775 0.09 1 7 -6 o 1331.066 1646.507 -9.24 1.39991 0.35 1 11 -4 o 2291.684 3332.823 155.89 1.41293 0.62 4 6 -2 o 91.781 192.014 -90.09 1.44981 0.03 1 7 5 o 1134.803 1422.218 145.50 1.39681 0.28 1 11 3 o 166.941 224.321 -67.81 1.41090 0.04 3 5 -6 o 655.472 832.547 -168.79 1.39530 0.18 0 12 3 o 191.182 244.781 -11.28 1.40844 0.05 4 6 -3 o 10807.117 10350.982 80.41 1.43361 3.16 4 6 -1 o 4371.985 4442.218 102.90 1.43119 1.26 3 5 3 o 4063.689 4329.348 83.54 1.38781 1.03 0 6 6 o 99.601 109.460 74.74 1.38840 0.03 2 2 -7 o 2371.733 2489.249 -34.24 1.38473 0.62 1 13 -1 o 190.492 235.660 100.78 1.42132 0.05 1 13 0 o 121.243 151.606 -168.87 1.42103 0.03 2 2 5 o 2274.757 2645.354 -18.40 1.37822 0.57 3 9 -4 o 998.014 1227.404 23.77 1.40403 0.27 1 3 -7 o 2133.626 3635.901 -162.73 1.36238 0.52 1 3 6 o 2946.042 4274.806 145.91 1.35901 0.69 3 9 1 o 3207.274 3948.436 -93.42 1.39978 0.85 2 12 -1 o 1600.571 1965.566 34.66 1.42371 0.44 4 4 -5 o 7350.645 7662.032 11.48 1.38337 2.03 2 12 -2 o 773.084 951.515 115.90 1.40779 0.21 2 12 0 o 2018.608 2461.881 152.49 1.40664 0.53 4 4 1 o 2814.057 3297.104 -160.97 1.37688 0.73 1 13 -2 o 4795.373 5274.436 -113.48 1.38932 1.20 1 13 1 o 2830.856 3006.455 153.75 1.38849 0.69 4 6 -4 o 4559.781 4598.129 85.84 1.38588 1.25 4 6 0 o 6410.354 6918.047 -77.71 1.38152 1.68 2 4 -7 o 864.129 843.339 79.02 1.34255 0.21 2 4 5 o 167.531 167.532 -2.73 1.33662 0.04 2 12 -3 o 894.497 1543.985 54.93 1.36199 0.22 2 8 -6 o 3226.807 3213.552 -62.82 1.33591 0.78 2 12 1 o 1093.424 1672.202 3.00 1.35992 0.27 3 1 -7 o 1069.525 1042.762 140.08 1.33294 0.27 2 8 4 o 2361.257 2280.662 -44.26 1.33103 0.54 2 10 -5 o 1903.216 1876.223 -5.76 1.34127 0.46 0 10 5 o 8892.667 8509.101 141.08 1.32656 2.03 3 1 4 o 4968.872 4730.422 -64.38 1.32497 1.14 2 10 3 o 2001.922 2010.491 -63.30 1.33732 0.47 4 0 -6 o 4125.243 4148.744 13.87 1.33774 0.53 0 2 7 o 5272.741 4948.047 -140.22 1.31161 1.19 1 5 -7 o 15492.345 14464.752 -178.61 1.30952 3.53 1 5 6 o 5648.111 5108.422 13.36 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