data_NH4-K-NAT-20-1WEEK_publ _pd_block_id 2011-04-09T16:13|NH4-K-NAT-20-1WEEK|Yongmoon_Lee| _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2011-04-09T16:13 _audit_author_name "Yongmoon Lee" _audit_update_record ; 2011-04-09T16:13 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 0.72 _refine_ls_shift/su_mean 0.33 _computing_structure_refinement GSAS _refine_ls_number_parameters 26 _refine_ls_goodness_of_fit_all 2.78 _refine_ls_number_restraints 28 _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 dehy-NH4-K-NAT_20_heat_1week _cell_length_a 16.9152(6) _cell_length_b 18.0634(7) _cell_length_c 6.47034(18) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1976.99(16) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "F d d 2" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/4,+y+1/4,+z+1/4 3 +x+1/4,-y+1/4,+z+1/4 4 -x,-y+1/2,+z+1/2 101 +x,+y+1/2,+z+1/2 102 -x+1/4,+y+3/4,+z+3/4 103 +x+1/4,-y+3/4,+z+3/4 104 -x,-y,+z 201 +x+1/2,+y,+z+1/2 202 -x+3/4,+y+1/4,+z+3/4 203 +x+3/4,-y+1/4,+z+3/4 204 -x+1/2,-y+1/2,+z 301 +x+1/2,+y+1/2,+z 302 -x+3/4,+y+3/4,+z+1/4 303 +x+3/4,-y+3/4,+z+1/4 304 -x+1/2,-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 Si Si1 0.0 0.0 -0.0748(9) 1.0 Uiso 0.019(5) 8 Si Si2 0.1413(4) 0.22182(31) 0.5457(7) 1.0 Uiso 0.019(5) 16 Al Al 0.03546(34) 0.0976(4) 0.5356(7) 1.0 Uiso 0.019(5) 16 O O1 0.0254(5) 0.07106(30) 0.7893(8) 1.0 Uiso 0.029(5) 16 O O2 0.0512(4) 0.1920(4) 0.5371(14) 1.0 Uiso 0.029(5) 16 O O3 0.1094(5) 0.0518(4) 0.4076(11) 1.0 Uiso 0.029(5) 16 O O4 0.1950(4) 0.1630(5) 0.6688(12) 1.0 Uiso 0.029(5) 16 O O5 0.17447(33) 0.2263(4) 0.3123(8) 1.0 Uiso 0.029(5) 16 K K 0.0555(4) 0.18608(30) 0.0591(11) 0.933(7) Uiso 0.039(4) 16 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al2 K1.87 O10 Si3" _chemical_formula_weight 371.16 _cell_formula_units_Z 8 # 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 Si1 O1 1.6143(18) . 1_554 N Si1 O1 1.6143(18) . 104_554 N Si1 O5 1.6134(19) . 102_544 N Si1 O5 1.6134(19) . 203_454 N Si1 K 3.596(6) . 1_555 N Si1 K 3.566(6) . 102_544 N Si1 K 3.596(6) . 104_555 N Si1 K 3.566(6) . 203_454 N Si2 Al 2.872(7) . 1_555 N Si2 Al 3.018(7) . 2_555 N Si2 O2 1.6177(26) . 1_555 N Si2 O3 1.6161(26) . 2_555 N Si2 O4 1.6099(26) . 1_555 N Si2 O5 1.6129(26) . 1_555 N Si2 K 3.526(10) . 1_555 N Si2 K 3.682(9) . 1_556 N Si2 K 3.722(8) . 4_555 N Al Si2 2.872(7) . 1_555 N Al Si2 3.018(7) . 102_544 N Al O1 1.7179(26) . 1_555 N Al O2 1.7258(26) . 1_555 N Al O3 1.7127(26) . 1_555 N Al O4 1.7167(26) . 203_454 N Al K 3.490(8) . 1_555 N Al K 3.761(10) . 1_556 N O1 Si1 1.6143(18) . 1_556 N O1 Al 1.7179(26) . 1_555 N O1 K 2.761(9) . 1_556 N O2 Si2 1.6177(26) . 1_555 N O2 Al 1.7258(26) . 1_555 N O2 K 3.096(13) . 1_555 N O2 K 3.380(13) . 1_556 N O2 K 2.851(7) . 4_555 N O3 Si2 1.6161(26) . 102_544 N O3 Al 1.7127(26) . 1_555 N O3 K 3.435(10) . 1_555 N O3 K 3.385(10) . 3_555 N O3 K 3.632(10) . 102_545 N O4 Si2 1.6099(26) . 1_555 N O4 Al 1.7167(26) . 3_555 N O4 K 3.481(10) . 1_556 N O4 K 3.480(10) . 3_555 N O5 Si1 1.6134(19) . 2_555 N O5 Si2 1.6129(26) . 1_555 N O5 K 2.695(10) . 1_555 N K Si1 3.596(6) . 1_555 N K Si1 3.566(6) . 2_555 N K Si2 3.682(9) . 1_554 N K Si2 3.526(10) . 1_555 N K Si2 3.722(8) . 4_554 N K Al 3.761(10) . 1_554 N K Al 3.490(8) . 1_555 N K O1 2.761(9) . 1_554 N K O2 3.380(13) . 1_554 N K O2 3.096(13) . 1_555 N K O2 2.851(7) . 4_554 N K O3 3.435(10) . 1_555 N K O3 3.632(10) . 2_554 N K O3 3.385(10) . 203_454 N K O4 3.481(10) . 1_554 N K O4 3.480(10) . 203_454 N K O5 2.695(10) . 1_555 N K K 5.037(5) . 3_555 N K K 4.396(8) . 4_554 N K K 4.396(8) . 4_555 N K K 5.037(5) . 203_454 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 Si1 O1 114.0(6) 1_554 . 104_543 N O1 Si1 O5 107.4(4) 1_554 . 102_544 N O1 Si1 O5 107.4(4) 1_554 . 203_454 N O1 Si1 K 47.04(29) 1_554 . 1_555 N O1 Si1 K 84.09(33) 1_554 . 102_544 N O1 Si1 K 160.8(4) 1_554 . 104_544 N O1 Si1 K 82.73(32) 1_554 . 203_454 N O1 Si1 O5 107.4(4) 104_543 . 102_544 N O1 Si1 O5 107.4(4) 104_543 . 203_454 N O1 Si1 K 160.8(4) 104_543 . 1_555 N O1 Si1 K 82.73(32) 104_543 . 102_544 N O1 Si1 K 47.04(29) 104_543 . 104_544 N O1 Si1 K 84.09(33) 104_543 . 203_454 N O5 Si1 O5 113.3(7) 102_544 . 203_454 N O5 Si1 K 84.76(32) 102_544 . 1_555 N O5 Si1 K 45.53(30) 102_544 . 102_544 N O5 Si1 K 79.99(33) 102_544 . 104_544 N O5 Si1 K 158.8(4) 102_544 . 203_454 N O5 Si1 K 79.99(33) 203_454 . 1_555 N O5 Si1 K 158.8(4) 203_454 . 102_544 N O5 Si1 K 84.76(32) 203_454 . 104_544 N O5 Si1 K 45.53(30) 203_454 . 203_454 N K Si1 K 96.46(8) 1_555 . 102_544 N K Si1 K 152.11(30) 1_555 . 104_544 N K Si1 K 89.37(8) 1_555 . 203_454 N K Si1 K 89.37(8) 102_544 . 104_544 N K Si1 K 155.69(30) 102_544 . 203_454 N K Si1 K 96.46(8) 104_544 . 203_454 N O2 Si2 O3 107.9(4) 1_555 . 2_555 N O2 Si2 O4 109.2(4) 1_555 . 1_555 N O2 Si2 O5 108.2(5) 1_555 . 1_555 N O2 Si2 K 61.4(4) 1_555 . 1_555 N O2 Si2 K 66.5(4) 1_555 . 1_556 N O3 Si2 O4 111.8(6) 2_555 . 1_555 N O3 Si2 O5 112.1(5) 2_555 . 1_555 N O3 Si2 K 124.1(4) 2_555 . 1_555 N O3 Si2 K 75.5(4) 2_555 . 1_556 N O4 Si2 O5 107.4(5) 1_555 . 1_555 N O4 Si2 K 123.6(4) 1_555 . 1_555 N O4 Si2 K 70.1(4) 1_555 . 1_556 N O5 Si2 K 46.90(27) 1_555 . 1_555 N O5 Si2 K 172.1(4) 1_555 . 1_556 N K Si2 K 127.70(26) 1_555 . 1_556 N O1 Al O2 106.6(5) 1_555 . 1_555 N O1 Al O3 113.6(5) 1_555 . 1_555 N O1 Al O4 107.6(5) 1_555 . 203_454 N O1 Al K 168.9(4) 1_555 . 1_555 N O1 Al K 42.86(24) 1_555 . 1_556 N O2 Al O3 111.5(4) 1_555 . 1_555 N O2 Al O4 104.4(4) 1_555 . 203_454 N O2 Al K 62.4(4) 1_555 . 1_555 N O2 Al K 64.0(4) 1_555 . 1_556 N O3 Al O4 112.6(5) 1_555 . 203_454 N O3 Al K 73.90(32) 1_555 . 1_555 N O3 Al K 125.1(4) 1_555 . 1_556 N O4 Al K 75.4(4) 203_454 . 1_555 N O4 Al K 121.6(4) 203_454 . 1_556 N K Al K 126.30(27) 1_555 . 1_556 N Si1 O1 Al 140.2(5) 1_556 . 1_555 N Si1 O1 K 107.64(34) 1_556 . 1_556 N Al O1 K 112.10(33) 1_555 . 1_556 N Si2 O2 Al 118.3(4) 1_555 . 1_555 N Si2 O2 K 91.3(5) 1_555 . 1_555 N Si2 O2 K 109.7(4) 1_555 . 4_555 N Al O2 K 87.9(4) 1_555 . 1_555 N Al O2 K 131.79(33) 1_555 . 4_555 N K O2 K 95.25(32) 1_555 . 4_555 N Si2 O3 Al 130.0(6) 102_544 . 1_555 N Si2 O4 Al 142.6(6) 1_555 . 3_555 N Si1 O5 Si2 143.5(6) 2_555 . 1_555 N Si1 O5 K 109.2(4) 2_555 . 1_555 N Si2 O5 K 107.2(4) 1_555 . 1_555 N Si1 K Si1 126.46(17) 1_555 . 2_555 N Si1 K Si2 92.83(21) 1_555 . 1_554 N Si1 K Si2 119.59(21) 1_555 . 1_555 N Si1 K Al 50.35(15) 1_555 . 1_554 N Si1 K Al 76.07(19) 1_555 . 1_555 N Si1 K O1 25.33(8) 1_555 . 1_554 N Si1 K O2 105.46(24) 1_555 . 1_555 N Si1 K O2 123.02(22) 1_555 . 4_554 N Si1 K O5 126.41(25) 1_555 . 1_555 N Si1 K K 101.66(17) 1_555 . 4_554 N Si1 K K 123.83(23) 1_555 . 4_555 N Si1 K Si2 76.70(19) 2_555 . 1_554 N Si1 K Si2 51.19(15) 2_555 . 1_555 N Si1 K Al 114.24(23) 2_555 . 1_554 N Si1 K Al 92.98(21) 2_555 . 1_555 N Si1 K O1 123.15(28) 2_555 . 1_554 N Si1 K O2 78.49(22) 2_555 . 1_555 N Si1 K O2 110.13(19) 2_555 . 4_554 N Si1 K O5 25.30(9) 2_555 . 1_555 N Si1 K K 112.27(22) 2_555 . 4_554 N Si1 K K 93.96(17) 2_555 . 4_555 N Si2 K Si2 127.70(26) 1_554 . 1_555 N Si2 K Al 45.37(14) 1_554 . 1_554 N Si2 K Al 156.32(27) 1_554 . 1_555 N Si2 K O1 68.53(20) 1_554 . 1_554 N Si2 K O2 154.81(31) 1_554 . 1_555 N Si2 K O2 93.94(30) 1_554 . 4_554 N Si2 K O5 101.96(22) 1_554 . 1_555 N Si2 K K 54.00(11) 1_554 . 4_554 N Si2 K K 137.74(21) 1_554 . 4_555 N Si2 K Al 156.80(28) 1_555 . 1_554 N Si2 K Al 48.32(16) 1_555 . 1_555 N Si2 K O1 141.10(28) 1_555 . 1_554 N Si2 K O2 27.30(10) 1_555 . 1_555 N Si2 K O2 99.40(27) 1_555 . 4_554 N Si2 K O5 25.92(12) 1_555 . 1_555 N Si2 K K 137.44(21) 1_555 . 4_554 N Si2 K K 54.72(10) 1_555 . 4_555 N Al K Al 126.30(27) 1_554 . 1_555 N Al K O1 25.04(12) 1_554 . 1_554 N Al K O2 155.82(29) 1_554 . 1_555 N Al K O2 103.09(29) 1_554 . 4_554 N Al K O5 136.86(29) 1_554 . 1_555 N Al K K 61.45(10) 1_554 . 4_554 N Al K K 147.94(26) 1_554 . 4_555 N Al K O1 101.30(22) 1_555 . 1_554 N Al K O2 29.62(9) 1_555 . 1_555 N Al K O2 109.67(33) 1_555 . 4_554 N Al K O5 70.06(21) 1_555 . 1_555 N Al K K 148.14(27) 1_555 . 4_554 N Al K K 63.19(13) 1_555 . 4_555 N O1 K O2 130.78(27) 1_554 . 1_555 N O1 K O2 115.66(33) 1_554 . 4_554 N O1 K O5 136.47(35) 1_554 . 1_555 N O1 K K 81.44(18) 1_554 . 4_554 N O1 K K 141.42(30) 1_554 . 4_555 N O2 K O2 90.47(32) 1_555 . 4_554 N O2 K O5 53.21(20) 1_555 . 1_555 N O2 K K 134.99(29) 1_555 . 4_554 N O2 K K 40.23(13) 1_555 . 4_555 N O2 K O5 107.13(29) 4_554 . 1_555 N O2 K K 44.52(27) 4_554 . 4_554 N O2 K K 50.24(28) 4_554 . 4_555 N O5 K K 128.67(26) 1_555 . 4_554 N O5 K K 74.33(18) 1_555 . 4_555 N K K K 94.76(22) 4_554 . 4_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 Si 24.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Al 16.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 International_Tables_Vol_C O 80.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C K 14.927 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_wavelength 0.77486 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0357 _pd_proc_ls_prof_wR_factor 0.0492 _pd_proc_ls_prof_wR_expected 0.0209 _refine_ls_R_Fsqd_factor 0.18949 _pd_proc_ls_background_function ; GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 1911.84 2: -914.648 3: 86.0449 4: 426.828 5: -245.239 6: -3.87585 7: 90.6610 8: -88.9035 9: 25.1048 10: 16.3315 11: -16.3599 12: 33.5529 13: -34.1365 14: 4.23154 ; _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_profile_function ; CW Profile function number 4 with 18 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) = 315.121 #2(GV) = -29.117 #3(GW) = 0.765 #4(GP) = 0.000 #5(LX) = 5.954 #6(ptec) = -1.46 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0005 #11(H/L) = 0.0005 #12(eta) = 0.0000 #13(S400 ) = 1.7E-02 #14(S040 ) = 1.9E-02 #15(S004 ) = 0.0E+00 #16(S220 ) = -7.8E-03 #17(S202 ) = -1.0E-03 #18(S022 ) = -9.0E-04 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 2011-04-09T16:13:14 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 4.405 _pd_meas_2theta_range_max 31.25 _pd_meas_2theta_range_inc 0.005 _pd_proc_2theta_range_min 4.39487 _pd_proc_2theta_range_max 31.23987 _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 1947.0 0.0 -28094.95117 . 2018.0 0.0 -27853.50195 . 1929.0 0.0 -27613.63281 . 1999.0 0.0 -27375.37109 . 1986.0 0.0 -27138.68555 . 1928.0 0.0 -26903.59961 . 1940.0 0.0 -26670.06445 . 1983.0 0.0 -26438.09961 . 2000.0 0.0 -26207.66992 . 2018.0 0.0 -25978.81445 . 2066.0 0.0 -25751.46680 . 2046.0 0.0 -25525.64844 . 2042.0 0.0 -25301.35156 . 1948.0 0.0 -25078.57813 . 2107.0 0.0 -24857.27930 . 2129.0 0.0 -24637.48242 . 2018.0 0.0 -24419.16797 . 2042.0 0.0 -24202.34570 . 2014.0 0.0 -23986.97656 . 2034.0 0.0 -23773.05664 . 2048.0 0.0 -23560.59766 . 2016.0 0.0 -23349.56836 . 2028.0 0.0 -23140.00000 . 2035.0 0.0 -22931.84570 . 2065.0 0.0 -22725.10547 . 2011.0 0.0 -22519.77344 . 2006.0 0.0 -22315.86133 . 2152.0 0.0 -22113.33008 . 2096.0 0.0 -21912.17578 . 2032.0 0.0 -21712.40430 . 2040.0 0.0 -21514.02344 . 2066.0 0.0 -21316.98828 . 2071.0 0.0 -21121.30078 . 2067.0 0.0 -20926.96094 . 2034.0 0.0 -20733.98828 . 2089.0 0.0 -20542.32227 . 2030.0 0.0 -20351.98438 . 2098.0 0.0 -20162.96484 . 2097.0 0.0 -19975.26367 . 2082.0 0.0 -19788.85156 . 2083.0 0.0 -19603.73633 . 2059.0 0.0 -19419.90625 . 2155.0 0.0 -19237.36719 . 2108.0 0.0 -19056.08594 . 2147.0 0.0 -18876.07813 . 2136.0 0.0 -18697.32031 . 2126.0 0.0 -18519.81055 . 2248.0 0.0 -18343.56641 . 2140.0 0.0 -18168.53711 . 2135.0 0.0 -17994.73633 . 2165.0 0.0 -17822.15039 . 2099.0 0.0 -17650.81055 . 2053.0 0.0 -17480.65234 . 2167.0 0.0 -17311.69531 . 2162.0 0.0 -17143.92969 . 2118.0 0.0 -16977.36914 . 2113.0 0.0 -16811.96484 . 2177.0 0.0 -16647.74414 . 2139.0 0.0 -16484.68359 . 2131.0 0.0 -16322.79883 . 2169.0 0.0 -16162.04297 . 2177.0 0.0 -16002.44141 . 2153.0 0.0 -15843.97461 . 2138.0 0.0 -15686.65137 . 2122.0 0.0 -15530.44727 . 2183.0 0.0 -15375.34961 . 2133.0 0.0 -15221.37305 . 2133.0 0.0 -15068.51172 . 2194.0 0.0 -14916.73926 . 2212.0 0.0 -14766.05762 . 2236.0 0.0 -14616.45801 . 2187.0 0.0 -14467.93652 . 2155.0 0.0 -14320.51172 . 2151.0 0.0 -14174.12793 . 2225.0 0.0 -14028.81250 . 2173.0 0.0 -13884.54980 . 2225.0 0.0 -13741.34375 . 2179.0 0.0 -13599.16699 . 2161.0 0.0 -13458.02930 . 2220.0 0.0 -13317.91504 . 2291.0 0.0 -13178.83691 . 2058.0 0.0 -13040.77051 . 2173.0 0.0 -12903.70801 . 2224.0 0.0 -12767.64941 . 2290.0 0.0 -12632.60547 . 2154.0 0.0 -12498.53418 . 2195.0 0.0 -12365.45313 . 2138.0 0.0 -12233.35156 . 2197.0 0.0 -12102.24219 . 2229.0 0.0 -11972.08398 . 2126.0 0.0 -11842.89063 . 2252.0 0.0 -11714.65332 . 2247.0 0.0 -11587.37793 . 2182.0 0.0 -11461.03418 . 2257.0 0.0 -11335.63574 . 2168.0 0.0 -11211.16699 . 2160.0 0.0 -11087.62695 . 2239.0 0.0 -10965.02148 . 2079.0 0.0 -10843.32617 . 2190.0 0.0 -10722.53320 . 2263.0 0.0 -10602.65430 . 2144.0 0.0 -10483.68164 . 2206.0 0.0 -10365.59180 . 2201.0 0.0 -10248.38965 . 2216.0 0.0 -10132.07422 . 2219.0 0.0 -10016.64746 . 2286.0 0.0 -9902.08594 . 2098.0 0.0 -9788.37988 . 2285.0 0.0 -9675.54883 . 2201.0 0.0 -9563.57813 . 2242.0 0.0 -9452.45020 . 2304.0 0.0 -9342.16797 . 2325.0 0.0 -9232.72852 . 2169.0 0.0 -9124.13574 . 2162.0 0.0 -9016.35742 . 2259.0 0.0 -8909.40918 . 2140.0 0.0 -8803.27734 . 2234.0 0.0 -8697.97363 . 2239.0 0.0 -8593.46875 . 2192.0 0.0 -8489.76563 . 2172.0 0.0 -8386.86523 . 2167.0 0.0 -8284.75879 . 2226.0 0.0 -8183.45264 . 2224.0 0.0 -8082.92139 . 2241.0 0.0 -7983.16748 . 2163.0 0.0 -7884.19189 . 2273.0 0.0 -7785.99170 . 2330.0 0.0 -7688.55029 . 2265.0 0.0 -7591.86914 . 2218.0 0.0 -7495.94189 . 2203.0 0.0 -7400.77197 . 2189.0 0.0 -7306.34619 . 2226.0 0.0 -7212.65283 . 2251.0 0.0 -7119.70410 . 2293.0 0.0 -7027.49023 . 2199.0 0.0 -6935.99219 . 2169.0 0.0 -6845.22412 . 2291.0 0.0 -6755.16895 . 2221.0 0.0 -6665.83594 . 2160.0 0.0 -6577.20508 . 2245.0 0.0 -6489.27686 . 2192.0 0.0 -6402.04688 . 2198.0 0.0 -6315.52197 . 2174.0 0.0 -6229.68018 . 2221.0 0.0 -6144.52148 . 2227.0 0.0 -6060.04395 . 2156.0 0.0 -5976.24707 . 2194.0 0.0 -5893.12744 . 2157.0 0.0 -5810.66895 . 2223.0 0.0 -5728.87500 . 2288.0 0.0 -5647.74316 . 2192.0 0.0 -5567.27295 . 2273.0 0.0 -5487.44482 . 2247.0 0.0 -5408.26709 . 2276.0 0.0 -5329.72754 . 2339.0 0.0 -5251.83545 . 2195.0 0.0 -5174.57080 . 2176.0 0.0 -5097.93750 . 2196.0 0.0 -5021.92725 . 2262.0 0.0 -4946.54980 . 2271.0 0.0 -4871.78027 . 2201.0 0.0 -4797.62451 . 2230.0 0.0 -4724.07959 . 2081.0 0.0 -4651.14404 . 2263.0 0.0 -4578.80762 . 2234.0 0.0 -4507.06592 . 2320.0 0.0 -4435.91602 . 2223.0 0.0 -4365.36670 . 2233.0 0.0 -4295.39355 . 2205.0 0.0 -4226.00439 . 2280.0 0.0 -4157.19287 . 2218.0 0.0 -4088.95361 . 2294.0 0.0 -4021.29028 . 2280.0 0.0 -3954.19092 . 2249.0 0.0 -3887.65039 . 2335.0 0.0 -3821.67114 . 2260.0 0.0 -3756.25342 . 2362.0 0.0 -3691.37866 . 2236.0 0.0 -3627.05078 . 2284.0 0.0 -3563.26880 . 2279.0 0.0 -3500.03198 . 2207.0 0.0 -3437.32861 . 2249.0 0.0 -3375.15454 . 2282.0 0.0 -3313.50879 . 2283.0 0.0 -3252.39990 . 2144.0 0.0 -3191.80103 . 2269.0 0.0 -3131.72461 . 2241.0 0.0 -3072.16089 . 2276.0 0.0 -3013.11597 . 2216.0 0.0 -2954.57275 . 2251.0 0.0 -2896.53467 . 2248.0 0.0 -2838.99658 . 2168.0 0.0 -2781.96143 . 2260.0 0.0 -2725.41553 . 2213.0 0.0 -2669.35962 . 2196.0 0.0 -2613.79248 . 2269.0 0.0 -2558.70776 . 2131.0 0.0 -2504.10889 . 2302.0 0.0 -2449.98193 . 2280.0 0.0 -2396.32886 . 2304.0 0.0 -2343.14551 . 2218.0 0.0 -2290.43530 . 2285.0 0.0 -2238.18481 . 2310.0 0.0 -2186.39478 . 2297.0 0.0 -2135.06250 . 2276.0 0.0 -2084.18799 . 2272.0 0.0 -2033.76074 . 2282.0 0.0 -1983.78308 . 2275.0 0.0 -1934.24707 . 2289.0 0.0 -1885.15894 . 2289.0 0.0 -1836.50439 . 2249.0 0.0 -1788.28564 . 2257.0 0.0 -1740.49976 . 2244.0 0.0 -1693.14465 . 2267.0 0.0 -1646.21558 . 2293.0 0.0 -1599.70715 . 2271.0 0.0 -1553.61926 . 2264.0 0.0 -1507.95300 . 2265.0 0.0 -1462.69617 . 2236.0 0.0 -1417.85095 . 2270.0 0.0 -1373.41296 . 2273.0 0.0 -1329.38123 . 2215.0 0.0 -1285.75562 . 2290.0 0.0 -1242.52527 . 2266.0 0.0 -1199.69202 . 2269.0 0.0 -1157.25391 . 2239.0 0.0 -1115.20825 . 2286.0 0.0 -1073.54651 . 2308.0 0.0 -1032.27246 . 2330.0 0.0 -991.37823 . 2299.0 0.0 -950.86823 . 2316.0 0.0 -910.73181 . 2295.0 0.0 -870.96942 . 2268.0 0.0 -831.57813 . 2359.0 0.0 -792.55804 . 2249.0 0.0 -753.90179 . 2279.0 0.0 -715.60822 . 2396.0 0.0 -677.67438 . 2252.0 0.0 -640.10352 . 2364.0 0.0 -602.88287 . 2246.0 0.0 -566.01563 . 2308.0 0.0 -529.49719 . 2366.0 0.0 -493.32935 . 2227.0 0.0 -457.50366 . 2146.0 0.0 -422.01978 . 2259.0 0.0 -386.87808 . 2359.0 0.0 -352.07074 . 2232.0 0.0 -317.60095 . 2373.0 0.0 -283.46048 . 2229.0 0.0 -249.65050 . 2285.0 0.0 -216.16679 . 2368.0 0.0 -183.01056 . 2178.0 0.0 -150.17415 . 2287.0 0.0 -117.65665 . 2271.0 0.0 -85.45582 . 2249.0 0.0 -53.57363 . 2375.0 0.0 -22.00127 . 2382.0 0.0 9.26200 . 2259.0 0.0 40.21672 . 2196.0 0.0 70.86393 . 2290.0 0.0 101.21024 . 2302.0 0.0 131.25676 . 2333.0 0.0 161.00331 . 2350.0 0.0 190.45364 . 2215.0 0.0 219.61206 . 2284.0 0.0 248.47780 . 2225.0 0.0 277.05496 . 2359.0 0.0 305.34375 . 2293.0 0.0 333.34845 . 2304.0 0.0 361.07172 . 2263.0 0.0 388.51462 . 2250.0 0.0 415.67944 . 2319.0 0.0 442.56662 . 2309.0 0.0 469.18167 . 2254.0 0.0 495.52576 . 2245.0 0.0 521.59937 . 2398.0 0.0 547.40314 . 2357.0 0.0 572.94550 . 2322.0 0.0 598.22369 . 2283.0 0.0 623.24139 . 2372.0 0.0 647.99774 . 2370.0 0.0 672.49969 . 2296.0 0.0 696.74603 . 2324.0 0.0 720.74042 . 2304.0 0.0 744.48199 . 2315.0 0.0 767.97668 . 2317.0 0.0 791.22424 . 2318.0 0.0 814.22748 . 2423.0 0.0 836.98627 . 2287.0 0.0 859.50568 . 2267.0 0.0 881.78650 . 2304.0 0.0 903.83044 . 2284.0 0.0 925.63678 . 2265.0 0.0 947.21356 . 2271.0 0.0 968.55847 . 2302.0 0.0 989.67383 . 2317.0 0.0 1010.56158 . 2309.0 0.0 1031.22302 . 2309.0 0.0 1051.66223 . 2397.0 0.0 1071.87952 . 2338.0 0.0 1091.87708 . 2329.0 0.0 1111.65430 . 2248.0 0.0 1131.21765 . 2345.0 0.0 1150.56567 . 2304.0 0.0 1169.70154 . 2361.0 0.0 1188.62500 . 2410.0 0.0 1207.34082 . 2398.0 0.0 1225.84875 . 2268.0 0.0 1244.15222 . 2349.0 0.0 1262.24902 . 2377.0 0.0 1280.14551 . 2324.0 0.0 1297.84180 . 2392.0 0.0 1315.33997 . 2190.0 0.0 1332.63806 . 2162.0 0.0 1349.74292 . 2260.0 0.0 1366.65454 . 2263.0 0.0 1383.37378 . 2355.0 0.0 1399.90076 . 2348.0 0.0 1416.24060 . 2326.0 0.0 1432.39355 . 2302.0 0.0 1448.36084 . 2303.0 0.0 1464.14417 . 2270.0 0.0 1479.74438 . 2353.0 0.0 1495.16431 . 2306.0 0.0 1510.40588 . 2382.0 0.0 1525.46960 . 2324.0 0.0 1540.35559 . 2302.0 0.0 1555.06885 . 2374.0 0.0 1569.60938 . 2301.0 0.0 1583.97778 . 2368.0 0.0 1598.17517 . 2445.0 0.0 1612.20581 . 2381.0 0.0 1626.06970 . 2280.0 0.0 1639.76782 . 2279.0 0.0 1653.30066 . 2326.0 0.0 1666.67249 . 2414.0 0.0 1679.88330 . 2341.0 0.0 1692.93445 . 2314.0 0.0 1705.82666 . 2423.0 0.0 1718.56287 . 2351.0 0.0 1731.14380 . 2269.0 0.0 1743.57117 . 2330.0 0.0 1755.84509 . 2363.0 0.0 1767.96863 . 2369.0 0.0 1779.94275 . 2320.0 0.0 1791.76904 . 2360.0 0.0 1803.44763 . 2418.0 0.0 1814.97974 . 2401.0 0.0 1826.36890 . 2344.0 0.0 1837.61523 . 2381.0 0.0 1848.71973 . 2410.0 0.0 1859.68298 . 2301.0 0.0 1870.50842 . 2294.0 0.0 1881.19629 . 2275.0 0.0 1891.74756 . 2385.0 0.0 1902.16296 . 2401.0 0.0 1912.44556 . 2370.0 0.0 1922.59570 . 2343.0 0.0 1932.61450 . 2302.0 0.0 1942.50232 . 2459.0 0.0 1952.26221 . 2310.0 0.0 1961.89465 . 2285.0 0.0 1971.40100 . 2351.0 0.0 1980.78113 . 2417.0 0.0 1990.03833 . 2350.0 0.0 1999.17261 . 2331.0 0.0 2008.18591 . 2365.0 0.0 2017.07764 . 2336.0 0.0 2025.85120 . 2439.0 0.0 2034.50684 . 2362.0 0.0 2043.04578 . 2349.0 0.0 2051.46875 . 2381.0 0.0 2059.77661 . 2404.0 0.0 2067.97168 . 2431.0 0.0 2076.05444 . 2355.0 0.0 2084.02637 . 2369.0 0.0 2091.88770 . 2370.0 0.0 2099.64038 . 2327.0 0.0 2107.28516 . 2337.0 0.0 2114.82349 . 2394.0 0.0 2122.25537 . 2336.0 0.0 2129.58325 . 2284.0 0.0 2136.80786 . 2410.0 0.0 2143.92993 . 2404.0 0.0 2150.94971 . 2465.0 0.0 2157.86987 . 2470.0 0.0 2164.69092 . 2342.0 0.0 2171.41333 . 2383.0 0.0 2178.03784 . 2384.0 0.0 2184.56714 . 2330.0 0.0 2191.00098 . 2344.0 0.0 2197.34009 . 2399.0 0.0 2203.58569 . 2423.0 0.0 2209.73950 . 2439.0 0.0 2215.80176 . 2396.0 0.0 2221.77393 . 2309.0 0.0 2227.65649 . 2371.0 0.0 2233.45044 . 2444.0 0.0 2239.15723 . 2392.0 0.0 2244.77734 . 2374.0 0.0 2250.31201 . 2334.0 0.0 2255.76123 . 2396.0 0.0 2261.12744 . 2388.0 0.0 2266.41089 . 2358.0 0.0 2271.61230 . 2373.0 0.0 2276.73218 . 2332.0 0.0 2281.77222 . 2336.0 0.0 2286.73315 . 2427.0 0.0 2291.61548 . 2397.0 0.0 2296.41992 . 2373.0 0.0 2301.14844 . 2448.0 0.0 2305.80103 . 2444.0 0.0 2310.37842 . 2359.0 0.0 2314.88184 . 2432.0 0.0 2319.31226 . 2454.0 0.0 2323.66992 . 2348.0 0.0 2327.95654 . 2356.0 0.0 2332.17188 . 2447.0 0.0 2336.31714 . 2452.0 0.0 2340.39380 . 2391.0 0.000416 2344.40210 2356.68872 2439.0 0.000416 2348.34277 2360.80615 2330.0 0.000434 2352.21631 2364.86011 2426.0 0.000416 2356.02441 2368.85254 2376.0 0.000416 2359.76733 2372.78394 2417.0 0.000416 2363.44580 2376.65527 2394.0 0.000416 2367.06030 2380.46655 2473.0 0.000400 2370.61230 2384.21997 2368.0 0.000416 2374.10229 2387.91602 2370.0 0.000416 2377.53101 2391.55542 2415.0 0.000416 2380.89844 2395.13843 2409.0 0.000416 2384.20654 2398.66699 2404.0 0.000416 2387.45557 2402.14160 2402.0 0.000416 2390.64624 2405.56348 2339.0 0.000434 2393.77881 2408.93237 2362.0 0.000416 2396.85474 2412.25049 2397.0 0.000416 2399.87451 2415.51831 2476.0 0.000400 2402.83862 2418.73657 2351.0 0.000434 2405.74756 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1658.0 0.000595 1258.70972 1803.42310 1846.0 0.000541 1258.82410 1831.41162 1802.0 0.000567 1258.93945 1859.52344 1857.0 0.000541 1259.05566 1887.45715 1875.0 0.000541 1259.17285 1914.86304 1961.0 0.000517 1259.29089 1941.34253 1906.0 0.000517 1259.40991 1966.44739 1923.0 0.000517 1259.52979 1989.68469 1960.0 0.000517 1259.65063 2010.53149 2027.0 0.000494 1259.77234 2028.45422 1969.0 0.000517 1259.89502 2042.94641 2026.0 0.000494 1260.01868 2053.57178 2015.0 0.000494 1260.14319 2060.01685 2051.0 0.000494 1260.26880 2062.13037 1946.0 0.000517 1260.39526 2059.96606 2130.0 0.000473 1260.52271 2053.73999 2036.0 0.000494 1260.65100 2043.87183 1910.0 0.000517 1260.78040 2030.89929 1936.0 0.000517 1260.91077 2015.44153 2016.0 0.000494 1261.04199 1998.43823 1928.0 0.000517 1261.17432 1979.97351 1884.0 0.000541 1261.30750 1960.96069 1885.0 0.000541 1261.44177 1941.99146 1896.0 0.000517 1261.57690 1923.61255 1769.0 0.000567 1261.71313 1906.32214 1860.0 0.000541 1261.85022 1890.57056 1791.0 0.000567 1261.98840 1876.75610 1799.0 0.000567 1262.12756 1865.22607 1809.0 0.000541 1262.26770 1856.27441 1832.0 0.000541 1262.40881 1850.13770 1765.0 0.000567 1262.55090 1846.99341 1681.0 0.000595 1262.69409 1846.95593 1704.0 0.000595 1262.83826 1850.07642 1723.0 0.000567 1262.98340 1856.33569 1716.0 0.000595 1263.12952 1865.64539 1849.0 0.000541 1263.27661 1877.84412 1777.0 0.000567 1263.42480 1892.69751 1769.0 0.000567 1263.57397 1909.89099 1740.0 0.000567 1263.72412 1929.03357 1733.0 0.000567 1263.87524 1949.64893 1797.0 0.000567 1264.02747 1971.17822 1810.0 0.000541 1264.18066 1992.97473 1777.0 0.000567 1264.33484 2014.31018 1878.0 0.000541 1264.48999 2034.38245 1892.0 0.000517 1264.64612 2052.34619 1908.0 0.000517 1264.80334 2067.35083 1949.0 0.000517 1264.96155 2078.60254 1892.0 0.000517 1265.12085 2085.43921 1887.0 0.000541 1265.28101 2087.40161 1921.0 0.000517 1265.44226 2084.28857 1892.0 0.000517 1265.60449 2076.17749 1796.0 0.000567 1265.76770 2063.40381 1892.0 0.000517 1265.93188 2046.50439 1835.0 0.000541 1266.09705 2026.14563 1825.0 0.000541 1266.26331 2003.04724 1876.0 0.000541 1266.43042 1977.91870 1781.0 0.000567 1266.59863 1951.59863 1734.0 0.000567 1266.76770 1924.30713 1783.0 0.000567 1266.93787 1896.71790 1754.0 0.000567 1267.10889 1869.23938 1772.0 0.000567 1267.28101 1842.20239 1747.0 0.000567 1267.45398 1815.87231 1701.0 0.000595 1267.62793 1790.45825 1767.0 0.000567 1267.80298 1766.12646 1679.0 0.000595 1267.97888 1743.00940 1681.0 0.000595 1268.15576 1721.21338 1697.0 0.000595 1268.33350 1700.82092 1641.0 0.000595 1268.51233 1681.89429 1559.0 0.000657 1268.69189 1664.47717 1593.0 0.000625 1268.87256 1648.58997 1628.0 0.000625 1269.05408 1634.23584 1636.0 0.000625 1269.23645 1621.39807 1668.0 0.000595 1269.41992 1610.04333 1556.0 0.000657 1269.60413 1600.12305 1623.0 0.000625 1269.78931 1591.58057 1569.0 0.000625 1269.97534 1584.34668 1483.0 0.000657 1270.16223 1578.34814 1482.0 0.000693 1270.34998 1573.50696 1530.0 0.000657 1270.53870 1569.74341 1612.0 0.000625 1270.72815 1566.97473 1530.0 0.000657 1270.91858 1565.11658 1582.0 0.000625 1271.10974 1564.08313 1476.0 0.000693 1271.30176 1563.78784 1547.0 0.000657 1271.49463 1564.14063 1625.0 0.000625 1271.68835 1565.05029 1603.0 0.000625 1271.88281 1566.42212 1631.0 0.000625 1272.07813 1568.16284 1564.0 0.000625 1272.27405 1570.17285 1572.0 0.000625 1272.47095 1572.35510 1605.0 0.000625 1272.66846 1574.61243 1564.0 0.000625 1272.86682 1576.84839 1618.0 0.000625 1273.06592 1578.97278 1605.0 0.000625 1273.26575 1580.90002 1650.0 0.000595 1273.46619 1582.55432 1667.0 0.000595 1273.66736 1583.86938 1536.0 0.000657 1273.86926 1584.79333 1644.0 0.000595 1274.07178 1585.28809 1648.0 0.000595 1274.27502 1585.33093 1600.0 0.000625 1274.47888 1584.91309 1621.0 0.000625 1274.68347 1584.04272 1584.0 0.000625 1274.88843 1582.73950 1554.0 0.000657 1275.09424 1581.03760 1617.0 0.000625 1275.30054 1578.98010 1567.0 0.000625 1275.50745 1576.62134 1650.0 0.000595 1275.71484 1574.02136 1553.0 0.000657 1275.92285 1571.24719 1589.0 0.000625 1276.13135 1568.36914 1579.0 0.000625 1276.34033 1565.46069 1564.0 0.000625 1276.54993 1562.59656 1594.0 0.000625 1276.75989 1559.85242 1579.0 0.000625 1276.97021 1557.29944 1625.0 0.000625 1277.18115 1555.00842 1635.0 0.000625 1277.39233 1553.04541 1573.0 0.000625 1277.60413 1551.47083 1497.0 0.000657 1277.81616 1550.33936 1537.0 0.000657 1278.02856 1549.69458 1539.0 0.000657 1278.24133 1549.57520 1571.0 0.000625 1278.45447 1550.00562 1569.0 0.000625 1278.66785 1550.99915 1487.0 0.000657 1278.88147 1552.55676 1567.0 0.000625 1279.09546 1554.66638 1541.0 0.000657 1279.30957 1557.29871 1607.0 0.000625 1279.52405 1560.41040 1528.0 0.000657 1279.73853 1563.94080 1572.0 0.000625 1279.95337 1567.81226 1535.0 0.000657 1280.16821 1571.92981 1517.0 0.000657 1280.38318 1576.18188 1478.0 0.000693 1280.59827 1580.44495 1510.0 0.000657 1280.81335 1584.58130 1576.0 0.000625 1281.02869 1588.45007 1565.0 0.000625 1281.24377 1591.91101 1538.0 0.000657 1281.45911 1594.83789 1589.0 0.000625 1281.67419 1597.12439 1607.0 0.000625 1281.88940 1598.69629 1527.0 0.000657 1282.10437 1599.51733 1558.0 0.000657 1282.31921 1599.59229 1546.0 0.000657 1282.53406 1598.44617 1549.0 0.000657 1282.74866 1597.18933 1587.0 0.000625 1282.96313 1595.40161 1523.0 0.000657 1283.17725 1593.19397 1470.0 0.000693 1283.39124 1590.68152 1538.0 0.000657 1283.60474 1587.97241 1567.0 0.000625 1283.81812 1585.16895 1558.0 0.000657 1284.03101 1582.35620 1552.0 0.000657 1284.24353 1579.60425 1504.0 0.000657 1284.45569 1576.96667 1525.0 0.000657 1284.66736 1574.50134 1581.0 0.000625 1284.87866 1572.18738 1556.0 0.000657 1285.08923 1570.16626 1589.0 0.000625 1285.29944 1568.19958 1568.0 0.000625 1285.50891 1566.37854 1607.0 0.000625 1285.71790 1564.67151 1546.0 0.000657 1285.92615 1563.03455 1563.0 0.000625 1286.13367 1561.41687 1584.0 0.000625 1286.34045 1559.76306 1567.0 0.000625 1286.54651 1558.01343 1606.0 0.000625 1286.75183 1556.10901 1583.0 0.000625 1286.95618 1553.99377 1634.0 0.000625 1287.15979 1551.61499 1573.0 0.000625 1287.36230 1548.92676 1599.0 0.000625 1287.56384 1545.89404 1553.0 0.000657 1287.76453 1542.48987 1515.0 0.000657 1287.96411 1538.69861 1568.0 0.000625 1288.16260 1534.51453 1609.0 0.000625 1288.35999 1529.94263 1591.0 0.000625 1288.55615 1524.99780 1481.0 0.000693 1288.75110 1519.70178 1512.0 0.000657 1288.94482 1514.08276 1517.0 0.000657 1289.13721 1508.17651 1511.0 0.000657 1289.32825 1502.02014 1522.0 0.000657 1289.51794 1495.65503 1410.0 0.000693 1289.70618 1489.12329 1466.0 0.000693 1289.89282 1482.46875 1404.0 0.000730 1290.07800 1475.73352 1385.0 0.000730 1290.26160 1468.96069 1390.0 0.000730 1290.44360 1462.19043 1417.0 0.000693 1290.62390 1455.46277 1402.0 0.000730 1290.80237 1448.81384 1350.0 0.000730 1290.97913 1442.27856 1367.0 0.000730 1291.15405 1435.88757 1351.0 0.000730 1291.32715 1429.67175 1402.0 0.000730 1291.49817 1423.65381 1404.0 0.000730 1291.66724 1417.85901 1286.0 0.000772 1291.83435 1412.30493 1354.0 0.000730 1291.99939 1407.00854 1298.0 0.000772 1292.16211 1401.98181 1324.0 0.000772 1292.32275 1397.23450 1377.0 0.000730 1292.48096 1392.77271 1319.0 0.000772 1292.63708 1388.60059 1265.0 0.000772 1292.79065 1384.71729 1346.0 0.000730 1292.94177 1381.12207 1334.0 0.000730 1293.09045 1377.81006 1266.0 0.000772 1293.23657 1374.77490 1313.0 0.000772 1293.38013 1372.00769 1328.0 0.000772 1293.52087 1369.49792 1353.0 0.000730 1293.65894 1367.23401 1357.0 0.000730 1293.79419 1365.20276 1368.0 0.000730 1293.92664 1363.39075 1380.0 0.000730 1294.05615 1361.78223 1330.0 0.000772 1294.18262 1360.35413 1300.0 0.000772 1294.30603 1359.10742 1272.0 0.000772 1294.42627 1358.01855 1330.0 0.000772 1294.54333 1357.07104 1237.0 0.000816 1294.65710 1356.25098 1335.0 0.000730 1294.76770 1355.54321 1294.0 0.000772 1294.87476 1354.93262 1331.0 0.000772 1294.97839 1354.40784 1352.0 0.000730 1295.07837 1353.95618 1398.0 0.000730 1295.17493 1353.56628 1301.0 0.000772 1295.26770 1353.22827 1303.0 0.000772 1295.35669 1352.93372 1292.0 0.000772 1295.44189 1352.67517 1288.0 0.000772 1295.52319 1352.44641 1351.0 0.000730 1295.60046 1352.24255 1374.0 0.000730 1295.67371 1352.06030 1306.0 0.000772 1295.74280 1351.89758 1312.0 0.000772 1295.80774 1351.75171 1341.0 0.000730 1295.86829 1351.62305 1255.0 0.000816 1295.92456 1351.51331 1320.0 0.000772 1295.97632 1351.42114 1383.0 0.000730 1296.02356 1351.34985 1346.0 0.000730 1296.06628 1351.30139 1374.0 0.000730 1296.10425 1351.27771 1278.0 0.000772 1296.13733 1351.28259 1311.0 0.000772 1296.16565 1351.31763 1251.0 0.000816 1296.18909 1351.38672 1293.0 0.000772 1296.20740 1351.49268 1224.0 0.000816 1296.22058 1351.63782 1349.0 0.000730 1296.22852 1351.82544 1331.0 0.000772 1296.23120 1352.05676 1265.0 0.000772 1296.22852 1352.33435 1230.0 0.000816 1296.22034 1352.66052 1316.0 0.000772 1296.20654 1353.03564 1247.0 0.000816 1296.18713 1353.46021 1257.0 0.000816 1296.16199 1353.93640 1281.0 0.000772 1296.13098 1354.49097 1285.0 0.000772 1296.09399 1355.06714 1332.0 0.000730 1296.05103 1355.69177 1337.0 0.000730 1296.00183 1356.36353 1282.0 0.000772 1295.94653 1357.08142 1313.0 0.000772 1295.88477 1357.84119 1274.0 0.000772 1295.81665 1358.64124 1298.0 0.000772 1295.74194 1359.47656 1343.0 0.000730 1295.66064 1360.34460 1258.0 0.000816 1295.57251 1361.24048 1259.0 0.000816 1295.47766 1362.15955 1305.0 0.000772 1295.37573 1363.09692 1314.0 0.000772 1295.26685 1364.04773 1324.0 0.000772 1295.15076 1365.00671 1288.0 0.000772 1295.02734 1365.96814 1259.0 0.000816 1294.89661 1366.92761 1278.0 0.000772 1294.75842 1367.88037 1280.0 0.000772 1294.61255 1368.82117 1352.0 0.000730 1294.45911 1369.74902 1322.0 0.000772 1294.29761 1370.66016 1287.0 0.000772 1294.12842 1371.55493 1281.0 0.000772 1293.95093 1372.43542 1280.0 0.000772 1293.76550 1373.30652 1269.0 0.000772 1293.57166 1374.17517 1354.0 0.000730 1293.36951 1375.05359 1311.0 0.000772 1293.15869 1375.95776 1323.0 0.000772 1292.93933 1376.90918 1322.0 0.000772 1292.71118 1377.93567 1365.0 0.000730 1292.47412 1379.07117 1344.0 0.000730 1292.22803 1380.35767 1400.0 0.000730 1291.97278 1381.84338 1294.0 0.000772 1291.70837 1383.58496 1318.0 0.000772 1291.43445 1385.64795 1347.0 . . . _pd_meas_number_of_points 5370 _pd_proc_number_of_points 5370 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 2 2 0 o 35287.47 35109.95 0.00 6.17342 99.00 1 1 1 o 10991.449 10492.867 87.19 5.73107 53.16 0 4 0 o 26134.000 19362.016 0.00 4.51586 19.64 4 0 0 o 8712.037 5366.354 0.00 4.22881 5.74 1 3 1 o 8515.128 7995.838 46.90 4.26540 22.84 3 1 1 o 17719.551 17562.463 -19.20 4.13783 44.73 2 4 0 o 65827.02 61305.51 0.00 3.98358 77.02 4 2 0 o 77539.49 74608.55 -180.00 3.82980 83.88 3 3 1 o 4713.167 1895.738 177.51 3.47264 8.39 1 5 1 o 70403.29 70916.27 -9.80 3.10086 100.02 4 4 0 o 30064.594 32350.252 -180.00 3.08671 21.16 5 1 1 o 68117.68 75927.20 -126.22 2.95753 88.08 0 2 2 o 124957.66 122246.27 -112.70 3.04567 85.65 2 0 2 o 113217.18 109271.16 5.43 3.02165 76.39 2 6 0 o 141.627 129.205 0.00 2.83624 0.08 2 2 2 o 35420.50 34671.203 -147.44 2.86553 43.01 3 5 1 o 87892.66 88692.27 29.59 2.75282 98.54 6 2 0 o 216.543 212.165 180.00 2.69115 0.12 5 3 1 o 69277.46 75150.66 1.42 2.68372 73.85 4 6 0 o 15392.420 5917.889 -180.00 2.45254 6.86 2 4 2 o 16078.184 3538.889 -124.85 2.51132 15.02 4 2 2 o 12284.741 4755.204 9.82 2.47141 11.12 1 7 1 o 32078.031 30576.332 56.68 2.37319 26.79 6 4 0 o 30317.508 18527.240 0.00 2.39144 12.85 0 8 0 o 89791.84 66642.49 180.00 2.25793 16.98 5 5 1 o 1563.522 1150.127 -155.90 2.30706 1.23 7 1 1 o 7741.800 6214.398 -29.19 2.24617 5.80 2 8 0 o 23918.193 30385.268 0.00 2.18152 8.45 3 7 1 o 2677.074 2439.570 -60.57 2.20586 1.93 4 4 2 o 49166.16 47782.07 32.49 2.23327 36.40 0 6 2 o 17636.959 16367.070 65.34 2.20392 6.36 8 0 0 o 23856.701 16472.102 180.00 2.11440 3.96 7 3 1 o 724.023 536.899 108.21 2.11893 0.48 2 6 2 o 29254.098 20047.641 -177.10 2.13270 19.77 6 0 2 o 12193.395 9295.938 -136.90 2.12543 4.09 8 2 0 o 53560.78 50918.70 -180.00 2.05874 16.88 1 1 3 o 1331.588 1066.321 172.82 2.12461 0.89 6 6 0 o 9584.924 9537.335 -180.00 2.05781 3.02 6 2 2 o 49661.67 37680.97 -119.32 2.06891 31.61 4 8 0 o 158.385 81.960 0.00 1.99179 0.05 1 3 3 o 6287.249 7216.500 -61.32 2.01598 3.80 3 1 3 o 5234.896 4797.495 111.50 2.00202 3.12 5 7 1 o 10340.710 7245.900 168.18 1.95577 5.89 4 6 2 o 11741.229 8242.753 -18.85 1.95442 6.68 1 9 1 o 8342.666 6348.861 140.56 1.90475 4.51 7 5 1 o 3825.363 3021.619 -135.64 1.91826 2.10 8 4 0 o 27422.613 22146.082 0.00 1.91490 7.49 6 4 2 o 9094.325 6559.607 -60.42 1.92308 5.01 3 3 3 o 18023.680 15438.120 -37.16 1.91036 9.80 3 9 1 o 5082.003 3310.635 -32.03 1.81492 2.50 1 5 3 o 18493.936 14295.166 20.65 1.84087 9.35 9 1 1 o 11735.784 8777.743 58.03 1.79593 5.65 2 10 0 o 111873.95 75390.70 0.00 1.76650 26.07 2 8 2 o 7947.010 6174.385 -106.46 1.80873 3.88 5 1 3 o 30449.695 24495.973 -94.21 1.80949 14.88 6 8 0 o 1329.088 909.841 0.00 1.76236 0.31 9 3 1 o 5582.544 5014.688 78.92 1.72887 2.49 3 5 3 o 16165.098 11282.665 -0.75 1.75940 7.47 8 2 2 o 4986.336 4818.413 -76.83 1.73688 2.25 8 6 0 o 8929.940 8390.539 180.00 1.73029 2.00 5 3 3 o 30037.311 28748.473 117.73 1.74095 13.60 6 6 2 o 5573.659 5470.124 -11.38 1.73632 2.51 7 7 1 o 22783.225 16873.908 -84.38 1.70174 9.87 4 8 2 o 12790.015 10581.321 70.40 1.69611 5.50 10 2 0 o 64595.06 68916.70 0.00 1.66262 13.36 4 10 0 o 45701.80 49777.27 0.00 1.66114 9.44 5 9 1 o 4759.292 4724.655 27.61 1.66781 1.98 8 4 2 o 7082.752 9383.205 1.78 1.64787 2.88 1 7 3 o 22674.766 30423.814 -72.55 1.64701 9.21 1 11 1 o 4659.279 5736.845 6.83 1.58467 1.75 9 5 1 o 10522.667 9968.038 139.57 1.61459 4.11 5 5 3 o 5658.409 5465.227 9.72 1.62442 2.24 10 4 0 o 26754.299 32721.016 -180.00 1.58404 5.03 0 10 2 o 58690.20 76454.71 23.01 1.57716 10.95 0 0 4 o 135480.55 105563.96 70.37 1.61758 13.28 7 1 3 o 4073.869 6473.186 -166.20 1.60273 1.57 3 7 3 o 9207.790 10808.215 -97.73 1.58789 3.48 2 10 2 o 1198.567 1261.513 135.33 1.55043 0.43 3 11 1 o 6320.347 10201.398 112.59 1.53181 2.23 2 2 4 o 2346.181 3601.375 -97.70 1.56476 0.86 6 8 2 o 15666.131 16290.213 -10.26 1.54763 5.63 8 8 0 o 24083.098 26519.559 0.00 1.54336 4.31 7 3 3 o 17467.652 18340.764 9.85 1.55453 6.33 0 12 0 o 4122.833 5303.569 0.00 1.50529 0.35 6 10 0 o 876.188 1818.148 0.00 1.52093 0.15 8 6 2 o 14961.350 26520.063 -106.15 1.52578 5.23 10 0 2 o 82573.53 92890.71 -137.51 1.49899 13.95 2 12 0 o 2346.195 2501.227 0.00 1.48200 0.39 0 4 4 o 610.877 1111.207 162.63 1.52284 0.11 11 1 1 o 14178.212 16645.168 25.05 1.49097 4.74 7 9 1 o 2857.947 3164.867 -128.56 1.50179 0.97 4 0 4 o 1295.299 2184.773 -26.54 1.51083 0.22 10 2 2 o 3084.531 3122.001 171.79 1.47876 1.01 4 10 2 o 17314.043 17494.016 -24.94 1.47773 5.69 10 6 0 o 7234.286 7424.563 0.00 1.47469 1.18 2 4 4 o 22928.234 25168.859 73.24 1.49874 7.74 9 7 1 o 7877.162 7858.407 150.18 1.47900 2.59 4 2 4 o 32117.582 39752.08 -116.77 1.49012 10.72 5 7 3 o 9836.230 11315.383 -89.18 1.48655 3.27 11 3 1 o 1596.157 4451.162 45.70 1.45193 0.51 1 9 3 o 22803.123 26275.412 -65.37 1.46377 7.35 7 5 3 o 13165.708 14564.563 -174.36 1.46988 4.28 5 11 1 o 1436.000 8081.952 -88.92 1.44023 0.45 _reflns_number_total 103 _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 4 _reflns_d_resolution_high 1.440 _reflns_d_resolution_low 6.173 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#