data_LILA2TAO6A_publ _pd_block_id 2014-10-21T11:41|LILA2TAO6A||Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2014-10-21T11:41 _audit_author_name "" _audit_update_record ; 2014-10-21T11:41 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 data_LILA2TAO6A_overall _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 2 _refine_ls_goodness_of_fit_all 1.12 _refine_ls_number_restraints 1 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2014-10-21T11:41|LILA2TAO6A_phase1||| 2014-10-21T11:41|LILA2TAO6A_phase2||| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2014-10-21T11:41|LILA2TAO6A_H_01|| # Information for phase 1 data_LILA2TAO6A_phase_1 _pd_block_id 2014-10-21T11:41|LILA2TAO6A_phase1||| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2014-10-21T11:41|LILA2TAO6A_H_01|| #============================================================================== # 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 LiLa2TaO6 _cell_length_a 5.62067(13) _cell_length_b 5.77633(11) _cell_length_c 7.95437(16) _cell_angle_alpha 90.0 _cell_angle_beta 90.3413(18) _cell_angle_gamma 90.0 _cell_volume 258.248(7) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "P 21/n" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +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 La La 0.49 0.0502 0.2519 1.0 Uiso 0.00373 4 Li Li 0.0 0.0 0.0 1.0 Uiso 0.00373 2 Ta Ta 0.5 0.5 0.0 1.0 Uiso 0.00373 2 O O1 0.209 0.294 0.043 1.0 Uiso 0.00373 4 O O2 0.608 0.473 0.25 1.0 Uiso 0.00373 4 O O3 0.3 0.788 0.046 1.0 Uiso 0.00373 4 loop_ _atom_type_symbol _atom_type_number_in_cell La 4.0 Li 2.0 Ta 2.0 O 12.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "La2 Li O6 Ta" _chemical_formula_weight 561.70 _cell_formula_units_Z 2 # 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 La La 3.95224(6) . 2_545 N La La 3.95224(6) . 2_555 N La La 4.10925(6) . 2_645 N La La 4.10925(6) . 2_655 N La La 4.05138(8) . -1_655 N La La 3.99026(8) . -1_656 N La Li 3.40858(8) . 1_555 N La Li 3.51915(8) . 1_655 N La Li 3.74126(6) . 2_545 N La Li 3.26298(5) . 2_555 N La Ta 3.28176(5) . 1_555 N La Ta 3.41008(7) . 2_545 N La Ta 3.48258(8) . 2_645 N La O1 2.68470(4) . 1_555 N La O1 2.47477(4) . 2_545 N La O1 2.76636(5) . -2_555 N La O2 2.53076(5) . 1_555 N La O2 2.30323(5) . 2_645 N La O3 2.46899(4) . 1_545 N La O3 2.67567(5) . 2_545 N La O3 2.81337(5) . -1_665 N Li La 3.51915(8) . 1_455 N Li La 3.40858(8) . 1_555 N Li La 3.26298(5) . 2_545 N Li La 3.74126(6) . 2_555 N Li La 3.40858(8) . -1_555 N Li La 3.51915(8) . -1_655 N Li La 3.74126(6) . -2_444 N Li La 3.26298(5) . -2_454 N Li O1 2.091930(30) . 1_555 N Li O1 2.091930(30) . -1_555 N Li O2 2.08847(4) . 2_545 N Li O2 2.08847(4) . -2_454 N Li O3 2.114100(30) . 1_545 N Li O3 2.114100(30) . -1_565 N Ta La 3.28176(5) . 1_555 N Ta La 3.41008(7) . 2_555 N Ta La 3.48258(8) . 2_655 N Ta La 3.28176(5) . -1_665 N Ta La 3.48258(8) . -2_454 N Ta La 3.41008(7) . -2_554 N Ta O1 2.053000(30) . 1_555 N Ta O1 2.053000(30) . -1_665 N Ta O2 2.08157(4) . 1_555 N Ta O2 2.08157(4) . -1_665 N Ta O3 2.042050(30) . 1_555 N Ta O3 2.042050(30) . -1_665 N O1 La 2.68470(4) . 1_555 N O1 La 2.47477(4) . 2_555 N O1 La 2.76636(5) . -2_454 N O1 Li 2.091930(30) . 1_555 N O1 Ta 2.053000(30) . 1_555 N O2 La 2.53076(5) . 1_555 N O2 La 2.30323(5) . 2_655 N O2 Li 2.08847(4) . 2_555 N O2 Ta 2.08157(4) . 1_555 N O3 La 2.46899(4) . 1_565 N O3 La 2.67567(5) . 2_555 N O3 La 2.81337(5) . -1_665 N O3 Li 2.114100(30) . 1_565 N O3 Ta 2.042050(30) . 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 Li La Li 115.7355(9) 1_555 . 2_555 N Li La Ta 74.0473(10) 1_555 . 1_555 N Li La O1 37.8593(9) 1_555 . 1_555 N Li La O1 88.2736(14) 1_555 . 2_545 N Li La O1 150.8864(8) 1_555 . -2_666 N Li La O2 106.82500(30) 1_555 . 1_555 N Li La O2 140.2579(10) 1_555 . 2_645 N Li La O3 38.1021(7) 1_555 . 1_545 N Li La O3 84.4838(15) 1_555 . 2_545 N Li La Ta 74.8449(15) 2_555 . 1_555 N Li La O1 87.9718(14) 2_555 . 1_555 N Li La O1 94.7999(15) 2_555 . 2_545 N Li La O1 39.5332(5) 2_555 . -2_666 N Li La O2 39.7924(9) 2_555 . 1_555 N Li La O2 98.3239(11) 2_555 . 2_645 N Li La O3 153.5696(5) 2_555 . 1_545 N Li La O3 40.2001(8) 2_555 . 2_545 N Ta La O1 38.6442(7) 1_555 . 1_555 N Ta La O1 152.2988(5) 1_555 . 2_545 N Ta La O1 104.1429(12) 1_555 . -2_666 N Ta La O2 39.3667(9) 1_555 . 1_555 N Ta La O2 97.4064(11) 1_555 . 2_645 N Ta La O3 95.1381(15) 1_555 . 1_545 N Ta La O3 88.4587(14) 1_555 . 2_545 N O1 La O1 117.0757(14) 1_555 . 2_545 N O1 La O1 127.2014(13) 1_555 . -2_666 N O1 La O2 69.1042(11) 1_555 . 1_555 N O1 La O2 132.1471(11) 1_555 . 2_645 N O1 La O3 70.1635(15) 1_555 . 1_545 N O1 La O3 75.1868(14) 1_555 . 2_545 N O1 La O1 80.9874(14) 2_545 . -2_666 N O1 La O2 134.4675(6) 2_545 . 1_555 N O1 La O2 109.6214(13) 2_545 . 2_645 N O1 La O3 82.8232(14) 2_545 . 1_545 N O1 La O3 68.3815(15) 2_545 . 2_545 N O1 La O2 64.8960(5) -2_666 . 1_555 N O1 La O2 68.7054(15) -2_666 . 2_645 N O1 La O3 160.62190(30) -2_666 . 1_545 N O1 La O3 66.4040(14) -2_666 . 2_545 N O2 La O2 85.9664(8) 1_555 . 2_645 N O2 La O3 134.4548(7) 1_555 . 1_545 N O2 La O3 70.6575(11) 1_555 . 2_545 N O2 La O3 107.2982(13) 2_645 . 1_545 N O2 La O3 134.7890(10) 2_645 . 2_545 N O3 La O3 116.7969(14) 1_545 . 2_545 N La Li La 72.6181(10) 1_555 . 2_545 N La Li La 180.0 1_555 . -1_555 N La Li La 107.3819(10) 1_555 . -2_454 N La Li O1 51.9644(7) 1_555 . 1_555 N La Li O1 128.0356(7) 1_555 . -1_555 N La Li O2 71.6416(17) 1_555 . 2_545 N La Li O2 108.3584(17) 1_555 . -2_565 N La Li O3 46.1083(10) 1_555 . 1_545 N La Li O3 133.8917(10) 1_555 . -1_565 N La Li La 107.3819(10) 2_545 . -1_555 N La Li La 180.0 2_545 . -2_454 N La Li O1 122.6760(13) 2_545 . 1_555 N La Li O1 57.3240(13) 2_545 . -1_555 N La Li O2 50.8546(7) 2_545 . 2_545 N La Li O2 129.1454(7) 2_545 . -2_565 N La Li O3 54.7772(11) 2_545 . 1_545 N La Li O3 125.2228(11) 2_545 . -1_565 N La Li La 72.6181(10) -1_555 . -2_454 N La Li O1 128.0356(7) -1_555 . 1_555 N La Li O1 51.9644(7) -1_555 . -1_555 N La Li O2 108.3584(17) -1_555 . 2_545 N La Li O2 71.6416(17) -1_555 . -2_565 N La Li O3 133.8917(10) -1_555 . 1_545 N La Li O3 46.1083(10) -1_555 . -1_565 N La Li O1 57.3240(13) -2_565 . 1_555 N La Li O1 122.6760(13) -2_565 . -1_555 N La Li O2 129.1454(7) -2_565 . 2_545 N La Li O2 50.8546(7) -2_565 . -2_565 N La Li O3 125.2228(11) -2_565 . 1_545 N La Li O3 54.7772(11) -2_565 . -1_565 N O1 Li O1 180.0 1_555 . -1_555 N O1 Li O2 94.0749(10) 1_555 . 2_545 N O1 Li O2 85.9251(10) 1_555 . -2_565 N O1 Li O3 89.7366(16) 1_555 . 1_545 N O1 Li O3 90.2634(16) 1_555 . -1_565 N O1 Li O2 85.9251(10) -1_555 . 2_545 N O1 Li O2 94.0749(10) -1_555 . -2_565 N O1 Li O3 90.2634(16) -1_555 . 1_545 N O1 Li O3 89.7366(16) -1_555 . -1_565 N O2 Li O2 180.0 2_545 . -2_565 N O2 Li O3 91.6043(15) 2_545 . 1_545 N O2 Li O3 88.3957(15) 2_545 . -1_565 N O2 Li O3 88.3957(15) -2_565 . 1_545 N O2 Li O3 91.6043(15) -2_565 . -1_565 N O3 Li O3 180.0 1_545 . -1_565 N La Ta La 180.0 1_555 . -1_665 N La Ta O1 54.7492(12) 1_555 . 1_555 N La Ta O1 125.2508(12) 1_555 . -1_665 N La Ta O2 50.4577(7) 1_555 . 1_555 N La Ta O2 129.5423(7) 1_555 . -1_665 N La Ta O3 121.6093(13) 1_555 . 1_555 N La Ta O3 58.3907(13) 1_555 . -1_665 N La Ta O1 125.2508(12) -1_665 . 1_555 N La Ta O1 54.7492(12) -1_665 . -1_665 N La Ta O2 129.5423(7) -1_665 . 1_555 N La Ta O2 50.4577(7) -1_665 . -1_665 N La Ta O3 58.3907(13) -1_665 . 1_555 N La Ta O3 121.6093(13) -1_665 . -1_665 N O1 Ta O1 180.0 1_555 . -1_665 N O1 Ta O2 91.4612(15) 1_555 . 1_555 N O1 Ta O2 88.5388(15) 1_555 . -1_665 N O1 Ta O3 90.1350(16) 1_555 . 1_555 N O1 Ta O3 89.8650(16) 1_555 . -1_665 N O1 Ta O2 88.5387(15) -1_665 . 1_555 N O1 Ta O2 91.4612(15) -1_665 . -1_665 N O1 Ta O3 89.8650(16) -1_665 . 1_555 N O1 Ta O3 90.1350(16) -1_665 . -1_665 N O2 Ta O2 180.0 1_555 . -1_665 N O2 Ta O3 92.7268(10) 1_555 . 1_555 N O2 Ta O3 87.2732(10) 1_555 . -1_665 N O2 Ta O3 87.2732(10) -1_665 . 1_555 N O2 Ta O3 92.7268(10) -1_665 . -1_665 N O3 Ta O3 180.0 1_555 . -1_665 N La O1 La 99.9152(14) 1_555 . 2_555 N La O1 La 161.0696(4) 1_555 . -2_454 N La O1 Li 90.1764(15) 1_555 . 1_555 N La O1 Ta 86.6066(15) 1_555 . 1_555 N La O1 La 99.0126(14) 2_555 . -2_454 N La O1 Li 109.7352(14) 2_555 . 1_555 N La O1 Ta 97.2898(16) 2_555 . 1_555 N La O1 Li 83.1428(13) -2_565 . 1_555 N La O1 Ta 91.3156(15) -2_565 . 1_555 N Li O1 Ta 152.9294(4) 1_555 . 1_555 N La O2 La 116.36070(10) 1_555 . 2_655 N La O2 Li 89.3530(5) 1_555 . 2_555 N La O2 Ta 90.1756(5) 1_555 . 1_555 N La O2 Li 106.4099(17) 2_655 . 2_555 N La O2 Ta 105.0546(17) 2_655 . 1_555 N Li O2 Ta 145.0138(10) 2_555 . 1_555 N La O3 La 100.3118(14) 1_565 . 2_555 N La O3 Li 95.7896(16) 1_565 . 1_565 N La O3 Ta 112.4704(14) 1_565 . 1_555 N La O3 Li 85.0227(15) 2_555 . 1_565 N La O3 Ta 91.5705(15) 2_555 . 1_555 N Li O3 Ta 151.6705(5) 1_565 . 1_555 N # Information for phase 2 data_LILA2TAO6A_phase_2 _pd_block_id 2014-10-21T11:41|LILA2TAO6A_phase2||| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2014-10-21T11:41|LILA2TAO6A_H_01|| #============================================================================== # 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 La3TaO7 _cell_length_a 11.196(4) _cell_length_b 7.6183(23) _cell_length_c 7.7475(19) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 660.85(22) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "C m c m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z 3 +x,-y,+z+1/2 4 -x,-y,+z+1/2 -1 -x,-y,-z -2 +x,-y,-z -3 -x,+y,-z+1/2 -4 +x,+y,-z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,+z 103 +x+1/2,-y+1/2,+z+1/2 104 -x+1/2,-y+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,-z -103 -x+1/2,+y+1/2,-z+1/2 -104 +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 La La1 0.0 0.0 0.0 1.0 Uiso 0.01 4 La La2 0.2261 0.2992 0.25 1.0 Uiso 0.01 8 Ta Ta1 0.0 0.5 0.0 1.0 Uiso 0.01 4 O O1 0.0 0.439 0.25 1.0 Uiso 0.01 4 O O2 0.118 0.321 -0.045 1.0 Uiso 0.01 16 O O3 0.169 0.027 0.25 1.0 Uiso 0.01 8 loop_ _atom_type_symbol _atom_type_number_in_cell La 12.0 Ta 4.0 O 28.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "La3 O7 Ta" _chemical_formula_weight 709.66 _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 La1 La1 3.8738(10) . 3_554 N La1 La1 3.8738(10) . 3_555 N La1 La2 3.9186(8) . 1_555 N La1 La2 3.9186(8) . 2_555 N La1 La2 3.9186(8) . 3_554 N La1 La2 3.9186(8) . 4_554 N La1 La2 3.9365(10) . 101_445 N La1 La2 3.9365(10) . 102_545 N La1 La2 3.9365(10) . 103_454 N La1 La2 3.9365(10) . 104_554 N La1 O2 2.8013(7) . 1_555 N La1 O2 2.8013(7) . 2_555 N La1 O2 2.8013(7) . -1_555 N La1 O2 2.8013(7) . -2_555 N La1 O3 2.7155(6) . 1_555 N La1 O3 2.7155(6) . 2_555 N La1 O3 2.7155(6) . 3_554 N La1 O3 2.7155(6) . 4_554 N La2 La1 3.9186(8) . 1_555 N La2 La1 3.9186(8) . 3_555 N La2 La1 3.9365(10) . 101_555 N La2 La1 3.9365(10) . 103_555 N La2 La2 3.8466(11) . 102_545 N La2 La2 3.8466(11) . 102_555 N La2 La2 3.9818(9) . 104_554 N La2 La2 3.9818(9) . 104_555 N La2 Ta1 3.5356(8) . 1_555 N La2 Ta1 3.5356(8) . 3_565 N La2 O1 2.7464(9) . 1_555 N La2 O2 2.5915(5) . 1_555 N La2 O2 2.5915(5) . -4_555 N La2 O2 2.5314(5) . 104_555 N La2 O2 2.5314(5) . -101_445 N La2 O3 2.1700(6) . 1_555 N La2 O3 2.0955(5) . 102_555 N Ta1 La2 3.5356(8) . 1_555 N Ta1 La2 3.5356(8) . 2_555 N Ta1 La2 3.5356(8) . 3_564 N Ta1 La2 3.5356(8) . 4_564 N Ta1 O1 1.9919(5) . 1_555 N Ta1 O1 1.9919(5) . 3_564 N Ta1 O2 1.9305(5) . 1_555 N Ta1 O2 1.9305(5) . 2_555 N Ta1 O2 1.9305(5) . -1_565 N Ta1 O2 1.9305(5) . -2_565 N O1 La2 2.7464(9) . 1_555 N O1 La2 2.7464(9) . 2_555 N O1 Ta1 1.9919(5) . 1_555 N O1 Ta1 1.9919(5) . 3_565 N O2 La1 2.8013(7) . 1_555 N O2 La2 2.5915(5) . 1_555 N O2 La2 2.5314(5) . 104_554 N O2 Ta1 1.9305(5) . 1_555 N O3 La1 2.7155(6) . 1_555 N O3 La1 2.7155(6) . 3_555 N O3 La2 2.1700(6) . 1_555 N O3 La2 2.0955(5) . 102_545 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 O3 La1 O3 88.342(27) 1_555 . 2_555 N O3 La1 O3 91.658(27) 1_555 . 3_554 N O3 La1 O3 180.0 1_555 . 4_554 N O3 La1 O3 180.0 2_555 . 3_554 N O3 La1 O3 91.658(27) 2_555 . 4_554 N O3 La1 O3 88.342(27) 3_554 . 4_554 N O1 La2 O2 62.913(11) 1_555 . 1_555 N O1 La2 O2 62.913(11) 1_555 . -4_445 N O1 La2 O2 140.885(11) 1_555 . 104_555 N O1 La2 O2 140.885(11) 1_555 . -101_444 N O1 La2 O3 95.683(18) 1_555 . 1_555 N O1 La2 O3 101.272(23) 1_555 . 102_555 N O2 La2 O2 123.748(22) 1_555 . -4_445 N O2 La2 O2 153.969(4) 1_555 . 104_555 N O2 La2 O2 77.989(22) 1_555 . -101_444 N O2 La2 O3 85.621(7) 1_555 . 1_555 N O2 La2 O3 102.046(11) 1_555 . 102_555 N O2 La2 O2 77.989(22) -4_445 . 104_555 N O2 La2 O2 153.969(4) -4_445 . -101_444 N O2 La2 O3 85.621(7) -4_445 . 1_555 N O2 La2 O3 102.046(11) -4_445 . 102_555 N O2 La2 O2 77.720(23) 104_555 . -101_444 N O2 La2 O3 81.805(14) 104_555 . 1_555 N O2 La2 O3 85.015(20) 104_555 . 102_555 N O2 La2 O3 81.805(14) -101_444 . 1_555 N O2 La2 O3 85.015(20) -101_444 . 102_555 N O3 La2 O3 163.045(5) 1_555 . 102_555 N O1 Ta1 O1 180.0 1_555 . 3_564 N O1 Ta1 O2 90.619(7) 1_555 . 1_555 N O1 Ta1 O2 90.619(7) 1_555 . 2_555 N O1 Ta1 O2 89.381(7) 1_555 . -1_565 N O1 Ta1 O2 89.381(7) 1_555 . -2_565 N O1 Ta1 O2 89.381(7) 3_564 . 1_555 N O1 Ta1 O2 89.381(7) 3_564 . 2_555 N O1 Ta1 O2 90.619(7) 3_564 . -1_565 N O1 Ta1 O2 90.619(7) 3_564 . -2_565 N O2 Ta1 O2 86.374(28) 1_555 . 2_555 N O2 Ta1 O2 180.0 1_555 . -1_565 N O2 Ta1 O2 93.626(28) 1_555 . -2_565 N O2 Ta1 O2 93.626(28) 2_555 . -1_565 N O2 Ta1 O2 180.0 2_555 . -2_565 N O2 Ta1 O2 86.374(28) -1_565 . -2_565 N La2 O1 La2 134.366(20) 1_555 . 2_555 N La2 O1 Ta1 95.1910(35) 1_555 . 1_555 N La2 O1 Ta1 95.1910(35) 1_555 . 3_565 N La2 O1 Ta1 95.1910(35) 2_555 . 1_555 N La2 O1 Ta1 95.1910(35) 2_555 . 3_565 N Ta1 O1 Ta1 153.016(10) 1_555 . 3_565 N La2 O2 La2 102.011(22) 1_555 . 104_554 N La2 O2 Ta1 101.866(14) 1_555 . 1_555 N La2 O2 Ta1 147.221(7) 104_554 . 1_555 N La1 O3 La1 91.001(26) 1_555 . 3_555 N La1 O3 La2 106.121(7) 1_555 . 1_555 N La1 O3 La2 109.136(14) 1_555 . 102_545 N La1 O3 La2 106.121(7) 3_555 . 1_555 N La1 O3 La2 109.136(14) 3_555 . 102_545 N La2 O3 La2 128.777(21) 1_555 . 102_545 N # Powder diffraction data for histogram 1 data_LILA2TAO6A_p_01 _pd_block_id 2014-10-21T11:41|LILA2TAO6A_H_01|| #============================================================================== # 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' # phase table loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% _pd_proc_ls_profile_function _pd_proc_ls_peak_cutoff 1 2014-10-21T11:41|LILA2TAO6A_phase1||| 96.850(10) ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 2.000 #2(GV) = -2.000 #3(GW) = 5.000 #4(LX) = 7.840 #5(LY) = 0.510 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 2.5338 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00200 2 2014-10-21T11:41|LILA2TAO6A_phase2||| 3.15(11) ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 2.000 #2(GV) = -2.000 #3(GW) = 5.000 #4(LX) = 7.840 #5(LY) = 0.510 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 2.5338 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00200 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source La 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 International_Tables_Vol_C Li 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 International_Tables_Vol_C Ta 0.000 0.000 29.2024 1.77333 15.2293 9.37046 14.5135 0.29598 4.76492 63.3644 9.24354 International_Tables_Vol_C O 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 _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540590 1.000 K\a~1~ 1 1.544300 0.500 K\a~2~ 2 _pd_proc_ls_prof_R_factor 0.0870 _pd_proc_ls_prof_wR_factor 0.1118 _pd_proc_ls_prof_wR_expected 0.0999 _refine_ls_R_Fsqd_factor 0.09900 _pd_proc_ls_background_function ; GSAS Background function number 2 with 3 terms. Cosine Fourier series 1: 78.0978 2: -33.1263 3: 24.1857 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_info_datetime 2014-10-21T11:41:17 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.0019 _pd_meas_2theta_range_max 90.00191 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 10.0019 _pd_proc_2theta_range_max 90.00191 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 89.0 0.01124 68.20153 68.20153 93.0 0.01075 68.19775 68.19775 97.0 0.01031 68.19398 68.19398 95.0 0.01053 68.19019 68.19019 87.0 0.01149 68.18640 68.18640 80.0 0.01250 68.18260 68.18260 82.0 0.01220 68.17879 68.17879 97.0 0.01031 68.17498 68.17498 88.0 0.01136 68.17117 68.17116 94.0 0.01064 68.16734 68.16734 90.0 0.01111 68.16350 68.16350 77.0 0.01299 68.15965 68.15965 78.0 0.01282 68.15581 68.15581 89.0 0.01124 68.15195 68.15195 100.0 0.01000 68.14809 68.14809 84.0 0.01190 68.14422 68.14422 84.0 0.01190 68.14034 68.14034 91.0 0.01099 68.13645 68.13645 88.0 0.01136 68.13257 68.13256 90.0 0.01111 68.12866 68.12866 91.0 0.01099 68.12476 68.12476 88.0 0.01136 68.12084 68.12084 93.0 0.01075 68.11693 68.11693 92.0 0.01087 68.11300 68.11300 79.0 0.01266 68.10907 68.10906 92.0 0.01087 68.10513 68.10513 91.0 0.01099 68.10118 68.10117 89.0 0.01124 68.09722 68.09722 89.0 0.01124 68.09326 68.09326 83.0 0.01205 68.08929 68.08929 85.0 0.01176 68.08531 68.08531 79.0 0.01266 68.08133 68.08133 82.0 0.01220 68.07734 68.07734 83.0 0.01205 68.07334 68.07334 88.0 0.01136 68.06934 68.06934 98.0 0.01020 68.06532 68.06533 100.0 0.01000 68.06131 68.06131 96.0 0.01042 68.05728 68.05728 90.0 0.01111 68.05325 68.05325 89.0 0.01124 68.04921 68.04922 94.0 0.01064 68.04517 68.04517 97.0 0.01031 68.04111 68.04111 97.0 0.01031 68.03706 68.03706 93.0 0.01075 68.03299 68.03299 91.0 0.01099 68.02892 68.02892 84.0 0.01190 68.02483 68.02483 84.0 0.01190 68.02074 68.02074 82.0 0.01220 68.01665 68.01665 87.0 0.01149 68.01255 68.01255 94.0 0.01064 68.00844 68.00844 84.0 0.01190 68.00433 68.00433 77.0 0.01299 68.00020 68.00020 82.0 0.01220 67.99607 67.99607 89.0 0.01124 67.99193 67.99194 87.0 0.01149 67.98779 67.98779 84.0 0.01190 67.98363 67.98363 86.0 0.01163 67.97948 67.97948 90.0 0.01111 67.97532 67.97532 93.0 0.01075 67.97115 67.97115 87.0 0.01149 67.96696 67.96696 85.0 0.01176 67.96278 67.96278 86.0 0.01163 67.95859 67.95859 86.0 0.01163 67.95439 67.95439 87.0 0.01149 67.95018 67.95018 92.0 0.01087 67.94597 67.94597 85.0 0.01176 67.94175 67.94175 78.0 0.01282 67.93752 67.93752 83.0 0.01205 67.93329 67.93329 82.0 0.01220 67.92905 67.92905 85.0 0.01176 67.92480 67.92480 84.0 0.01190 67.92054 67.92055 78.0 0.01282 67.91628 67.91628 72.0 0.01389 67.91202 67.91201 85.0 0.01176 67.90774 67.90774 97.0 0.01031 67.90346 67.90346 92.0 0.01087 67.89917 67.89917 90.0 0.01111 67.89487 67.89487 83.0 0.01205 67.89056 67.89056 82.0 0.01220 67.88626 67.88626 90.0 0.01111 67.88194 67.88194 94.0 0.01064 67.87762 67.87762 91.0 0.01099 67.87328 67.87328 83.0 0.01205 67.86895 67.86895 80.0 0.01250 67.86460 67.86460 77.0 0.01299 67.86025 67.86025 81.0 0.01235 67.85590 67.85590 84.0 0.01190 67.85153 67.85153 88.0 0.01136 67.84716 67.84716 87.0 0.01149 67.84278 67.84278 82.0 0.01220 67.83839 67.83839 85.0 0.01176 67.83400 67.83400 86.0 0.01163 67.82961 67.82961 91.0 0.01099 67.82520 67.82520 83.0 0.01205 67.82079 67.82079 78.0 0.01282 67.81636 67.81636 78.0 0.01282 67.81194 67.81194 72.0 0.01389 67.80750 67.80750 77.0 0.01299 67.80306 67.80306 80.0 0.01250 67.79861 67.79861 87.0 0.01149 67.79416 67.79416 85.0 0.01176 67.78970 67.78970 83.0 0.01205 67.78523 67.78523 90.0 0.01111 67.78076 67.78076 81.0 0.01235 67.77628 67.77628 83.0 0.01205 67.77179 67.77179 80.0 0.01250 67.76730 67.76730 79.0 0.01266 67.76279 67.76279 87.0 0.01149 67.75829 67.75829 80.0 0.01250 67.75377 67.75377 83.0 0.01205 67.74924 67.74924 88.0 0.01136 67.74472 67.74472 85.0 0.01176 67.74018 67.74018 83.0 0.01205 67.73564 67.73564 80.0 0.01250 67.73109 67.73109 92.0 0.01087 67.72653 67.72653 92.0 0.01087 67.72197 67.72197 89.0 0.01124 67.71741 67.71741 78.0 0.01282 67.71283 67.71282 82.0 0.01220 67.70824 67.70824 86.0 0.01163 67.70365 67.70365 74.0 0.01351 67.69906 67.69906 75.0 0.01333 67.69446 67.69445 80.0 0.01250 67.68984 67.68984 80.0 0.01250 67.68523 67.68523 82.0 0.01220 67.68060 67.68060 91.0 0.01099 67.67597 67.67597 82.0 0.01220 67.67133 67.67133 89.0 0.01124 67.66669 67.66669 89.0 0.01124 67.66204 67.66204 80.0 0.01250 67.65738 67.65739 84.0 0.01190 67.65272 67.65272 84.0 0.01190 67.64805 67.64805 74.0 0.01351 67.64337 67.64337 78.0 0.01282 67.63869 67.63869 84.0 0.01190 67.63400 67.63400 76.0 0.01316 67.62930 67.62930 86.0 0.01163 67.62460 67.62460 91.0 0.01099 67.61989 67.61989 89.0 0.01124 67.61517 67.61517 84.0 0.01190 67.61044 67.61044 78.0 0.01282 67.60571 67.60571 82.0 0.01220 67.60098 67.60098 79.0 0.01266 67.59623 67.59623 72.0 0.01389 67.59148 67.59148 79.0 0.01266 67.58672 67.59663 80.0 0.01250 67.58195 67.59222 80.0 0.01250 67.57719 67.59280 76.0 0.01316 67.57240 67.58860 71.0 0.01408 67.56762 67.58442 78.0 0.01282 67.56283 67.58028 79.0 0.01266 67.55804 67.57616 74.0 0.01351 67.55323 67.57208 69.0 0.01449 67.54842 67.56803 77.0 0.01299 67.54359 67.56402 85.0 0.01176 67.53877 67.56006 78.0 0.01282 67.53394 67.55615 74.0 0.01351 67.52911 67.55230 77.0 0.01299 67.52426 67.54850 75.0 0.01333 67.51941 67.54476 70.0 0.01429 67.51455 67.54110 66.0 0.01515 67.50969 67.53753 68.0 0.01471 67.50481 67.53403 74.0 0.01351 67.49994 67.53065 74.0 0.01351 67.49505 67.52737 72.0 0.01389 67.49016 67.52421 76.0 0.01316 67.48526 67.52118 84.0 0.01190 67.48036 67.51830 88.0 0.01136 67.47545 67.51561 80.0 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76.54049 72.0 0.01389 51.72820 79.12582 69.0 0.01449 51.73725 80.03689 67.0 0.01493 51.74632 77.90409 65.0 0.01538 51.75538 73.88553 62.0 0.01613 51.76447 69.98291 69.0 0.01449 51.77357 67.20905 72.0 0.01389 51.78267 65.74205 62.0 0.01613 51.79179 65.36683 59.0 0.01695 51.80093 65.58570 66.0 0.01515 51.81007 65.79518 66.0 0.01515 51.81923 65.92329 64.0 0.01563 51.82839 66.29461 64.0 0.01563 51.83757 67.32621 59.0 0.01695 51.84677 68.48251 58.0 0.01724 51.85597 68.72897 58.0 0.01724 51.86519 67.48090 58.0 0.01724 51.87442 65.35758 57.0 0.01754 51.88366 63.31345 51.0 0.01961 51.89291 61.80129 48.0 0.02083 51.90218 60.82376 53.0 0.01887 51.91145 60.30889 57.0 0.01754 51.92073 60.26006 57.0 0.01754 51.93003 60.74215 59.0 0.01695 51.93934 61.86609 62.0 0.01613 51.94867 63.70102 65.0 0.01538 51.95800 66.36089 69.0 0.01449 51.96736 69.66847 70.0 0.01429 51.97672 72.78323 75.0 0.01333 51.98609 74.33111 82.0 0.01220 51.99547 73.81512 75.0 0.01333 52.00487 72.55366 67.0 0.01493 52.01427 72.03876 65.0 0.01538 52.02369 72.91326 68.0 0.01471 52.03313 75.13915 75.0 0.01333 52.04256 77.92641 77.0 0.01299 52.05202 79.60345 70.0 0.01429 52.06149 79.00094 66.0 0.01515 52.07097 77.11801 64.0 0.01563 52.08046 75.68597 68.0 0.01471 52.08996 75.51762 72.0 0.01389 52.09948 76.43030 72.0 0.01389 52.10900 77.57926 74.0 0.01351 52.11855 78.34962 83.0 0.01205 52.12809 78.95492 92.0 0.01087 52.13766 80.04587 95.0 0.01053 52.14723 81.93305 92.0 0.01087 52.15682 84.15017 94.0 0.01064 52.16642 86.08693 98.0 0.01020 52.17603 87.75227 105.0 0.00952 52.18565 89.75230 119.0 0.00840 52.19528 93.35789 129.0 0.00775 52.20493 99.66352 125.0 0.00800 52.21459 108.48853 116.0 0.00862 52.22426 117.92934 121.0 0.00826 52.23394 124.51011 115.0 0.00870 52.24364 125.29340 99.0 0.01010 52.25334 119.71005 91.0 0.01099 52.26305 109.89472 86.0 0.01163 52.27279 99.52425 86.0 0.01163 52.28253 90.80041 81.0 0.01235 52.29229 84.18848 78.0 0.01282 52.30205 79.79984 79.0 0.01266 52.31183 77.72384 83.0 0.01205 52.32162 77.89719 81.0 0.01235 52.33142 80.10740 77.0 0.01299 52.34124 83.82861 83.0 0.01205 52.35106 88.01880 78.0 0.01282 52.36090 90.93037 75.0 0.01333 52.37075 91.10205 72.0 0.01389 52.38061 88.24975 68.0 0.01471 52.39048 83.29327 71.0 0.01408 52.40036 78.08327 68.0 0.01471 52.41026 73.95744 71.0 0.01408 52.42017 71.32072 85.0 0.01176 52.43010 70.17622 82.0 0.01220 52.44002 70.51135 70.0 0.01429 52.44997 72.34901 80.0 0.01250 52.45992 75.58965 89.0 0.01124 52.46989 79.63750 75.0 0.01333 52.47987 83.02554 75.0 0.01333 52.48986 83.97358 75.0 0.01333 52.49987 81.97829 74.0 0.01351 52.50988 78.06784 86.0 0.01163 52.51991 73.85551 74.0 0.01351 52.52995 70.50983 64.0 0.01563 52.54001 68.33495 74.0 0.01351 52.55007 67.22316 82.0 0.01220 52.56015 67.07520 78.0 0.01282 52.57023 67.99688 78.0 0.01282 52.58033 70.20886 76.0 0.01316 52.59044 73.86317 83.0 0.01205 52.60056 78.78507 81.0 0.01235 52.61071 83.99416 79.0 0.01266 52.62085 87.62218 83.0 0.01205 52.63101 88.07698 74.0 0.01351 52.64118 85.12398 70.0 0.01429 52.65137 79.92528 70.0 0.01429 52.66156 74.33947 66.0 0.01515 52.67177 69.72015 60.0 0.01667 52.68199 66.36552 53.0 0.01887 52.69221 64.13878 57.0 0.01754 52.70246 62.86457 61.0 0.01639 52.71272 62.41186 63.0 0.01587 52.72298 62.69440 69.0 0.01449 52.73326 63.61998 72.0 0.01389 52.74355 65.11460 64.0 0.01563 52.75385 66.69489 56.0 0.01786 52.76416 67.67072 58.0 0.01724 52.77449 67.48501 60.0 0.01667 52.78483 66.08266 60.0 0.01667 52.79518 64.04813 59.0 0.01695 52.80554 62.06928 56.0 0.01786 52.81591 60.40481 54.0 0.01852 52.82630 59.12851 48.0 0.02083 52.83669 58.22324 46.0 0.02174 52.84710 57.57261 48.0 0.02083 52.85753 57.08975 52.0 0.01923 52.86796 56.68932 55.0 0.01818 52.87840 56.43106 59.0 0.01695 52.88886 56.30835 58.0 0.01724 52.89933 56.29461 51.0 0.01961 52.90981 56.31041 48.0 0.02083 52.92030 56.30682 49.0 0.02041 52.93080 56.22336 53.0 0.01887 52.94133 56.23541 53.0 0.01887 52.95185 56.22247 50.0 0.02000 52.96240 56.33019 51.0 0.01961 52.97294 56.49931 57.0 0.01754 52.98351 56.69958 57.0 0.01754 52.99408 56.86065 56.0 0.01786 53.00468 56.87222 56.0 0.01786 53.01527 56.78436 53.0 0.01887 53.02588 56.71753 52.0 0.01923 53.03651 56.75970 58.0 0.01724 53.04714 56.92011 61.0 0.01639 53.05779 57.26562 58.0 0.01724 53.06845 57.79206 54.0 0.01852 53.07912 58.51078 55.0 0.01818 53.08980 59.06983 59.0 0.01695 53.10049 59.14349 60.0 0.01667 53.11120 58.66871 58.0 0.01724 53.12192 57.99112 59.0 0.01695 53.13266 57.38845 63.0 0.01587 53.14339 56.92601 58.0 0.01724 53.15415 56.58643 56.0 0.01786 53.16491 56.39778 59.0 0.01695 53.17569 56.37433 56.0 0.01786 53.18647 56.51359 53.0 0.01887 53.19728 56.80756 56.0 0.01786 53.20810 57.22919 55.0 0.01818 53.21892 57.76112 53.0 0.01887 53.22976 58.34950 55.0 0.01818 53.24061 58.83385 52.0 0.01923 53.25146 59.07793 49.0 0.02041 53.26234 59.01503 55.0 0.01818 53.27322 58.58401 55.0 0.01818 53.28412 57.87638 50.0 0.02000 53.29502 57.14552 53.0 0.01887 53.30595 56.57787 52.0 0.01923 53.31688 56.23960 50.0 0.02000 53.32783 56.13872 57.0 0.01754 53.33878 56.26756 58.0 0.01724 53.34974 56.57726 55.0 0.01818 53.36072 57.09092 57.0 0.01754 53.37172 57.66132 58.0 0.01724 53.38272 58.17298 54.0 0.01852 53.39374 58.37298 54.0 0.01852 53.40476 58.20680 53.0 0.01887 53.41579 57.78313 52.0 0.01923 53.42685 57.21144 57.0 0.01754 53.43791 56.62661 52.0 0.01923 53.44899 56.15062 48.0 0.02083 53.46007 55.83340 48.0 0.02083 53.47117 55.67785 49.0 0.02041 53.48228 55.67538 52.0 0.01923 53.49340 55.82327 55.0 0.01818 53.50454 56.15799 55.0 0.01818 53.51568 56.62194 50.0 0.02000 53.52684 57.21204 49.0 0.02041 53.53801 57.83491 47.0 0.02128 53.54919 58.40069 60.0 0.01667 53.56038 58.87421 63.0 0.01587 53.57158 59.14934 49.0 0.02041 53.58280 59.07044 48.0 0.02083 53.59402 58.75067 54.0 0.01852 53.60526 58.48370 61.0 0.01639 53.61652 58.43187 62.0 0.01613 53.62778 58.55909 58.0 0.01724 53.63906 58.72899 50.0 0.02000 53.65034 58.91806 51.0 0.01961 53.66164 59.29778 58.0 0.01724 53.67295 60.00496 66.0 0.01515 53.68427 60.95116 63.0 0.01587 53.69561 61.95197 57.0 0.01754 53.70695 62.75859 57.0 0.01754 53.71831 63.12722 67.0 0.01493 53.72969 62.83998 64.0 0.01563 53.74106 61.96970 57.0 0.01754 53.75245 60.87630 56.0 0.01786 53.76386 59.92327 52.0 0.01923 53.77528 59.29324 56.0 0.01786 53.78671 58.96309 62.0 0.01613 53.79815 58.85025 56.0 0.01786 53.80960 58.94485 62.0 0.01613 53.82106 59.31003 68.0 0.01471 53.83254 59.97947 62.0 0.01613 53.84403 60.82977 61.0 0.01639 53.85553 61.63902 61.0 0.01639 53.86704 62.21977 61.0 0.01639 53.87856 62.60404 61.0 0.01639 53.89010 63.00576 61.0 0.01639 53.90165 63.70137 61.0 . . . _pd_meas_number_of_points 4001 _pd_proc_number_of_points 4001 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _pd_refln_phase_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 1 2 o 157272.31 15119.843 180.00 6.29856 5.81 1 1 0 2 2 o 151253.63 15119.843 180.00 6.29856 2.78 2 0 0 1 2 o 251438.14 8898.459 0.00 5.59822 3.69 2 0 0 2 2 o 281943.97 8898.459 0.00 5.59822 2.06 1 1 1 1 2 o 23532.350 2781.800 180.00 4.88726 1.05 1 1 1 2 2 o 18934.160 2781.800 180.00 4.88726 0.42 0 1 1 1 1 o 18740.174 18286.586 180.00 4.67392 64.60 0 1 1 2 1 o 18482.910 18286.586 180.00 4.67392 31.62 1 0 -1 1 1 o 14395.533 14541.051 180.00 4.60318 23.49 1 0 -1 2 1 o 14347.001 14541.051 180.00 4.60318 11.64 1 0 1 1 1 o 18930.330 19770.996 180.00 4.57741 31.00 1 0 1 2 1 o 18907.516 19770.996 180.00 4.57741 15.40 1 1 0 1 1 o 1192.772 1237.830 180.00 4.02828 6.61 1 1 0 2 1 o 1135.188 1237.830 180.00 4.02828 3.20 0 0 2 1 1 o 1551.920 1876.643 180.00 3.97711 3.97 0 0 2 2 1 o 1490.687 1876.643 180.00 3.97711 1.93 0 0 2 1 2 o 3811.527 5841.684 0.00 3.87376 0.01 0 0 2 2 2 o 6020.637 5841.684 0.00 3.87376 0.01 0 2 0 1 2 o 5099.203 20022.795 0.00 3.80916 0.00 0 2 0 2 2 o 14331.268 20022.795 0.00 3.80916 0.03 1 1 -1 1 1 o 2895.783 3645.785 180.00 3.59991 6.62 1 1 -1 2 1 o 2801.057 3645.785 180.00 3.59991 3.18 1 1 1 1 1 o 2704.021 3583.090 0.00 3.58754 6.12 1 1 1 2 1 o 2662.990 3583.090 0.00 3.58754 3.00 0 2 1 1 2 o 911.357 40292.31 0.00 3.41834 0.00 0 2 1 2 2 o 911.357 40292.31 0.00 3.41834 0.00 3 1 0 1 2 o 1102.946 3859.154 180.00 3.35158 0.00 3 1 0 2 2 o 1102.946 3859.154 180.00 3.35158 0.00 1 1 2 1 2 o 1925.980 5814.108 180.00 3.29965 0.00 1 1 2 2 2 o 1925.980 5814.108 180.00 3.29965 0.00 0 1 2 1 1 o 0.087 5.481 0.00 3.27575 0.00 0 1 2 2 1 o 0.087 5.481 0.00 3.27575 0.00 2 0 2 1 2 o 435493.4 657821.1 0.00 3.18549 3.54 2 0 2 2 2 o 552206.7 657821.1 0.00 3.18549 2.29 2 2 0 1 2 o 491358.3 520604.0 0.00 3.14928 4.00 2 2 0 2 2 o 463836.1 520604.0 0.00 3.14928 1.87 3 1 1 1 2 o 427.848 19330.443 0.00 3.07608 0.00 3 1 1 2 2 o 427.848 19330.443 0.00 3.07608 0.00 2 2 1 1 2 o 5390.336 32663.033 180.00 2.91746 0.07 2 2 1 2 2 o 8664.050 32663.033 180.00 2.91746 0.06 0 2 0 1 1 o 65473.22 68007.55 0.00 2.88816 42.93 0 2 0 2 1 o 67545.23 68007.55 0.00 2.88816 22.10 1 1 -2 1 1 o 77173.24 80145.82 0.00 2.83622 97.87 1 1 -2 2 1 o 79361.63 80145.82 0.00 2.83622 50.20 1 1 2 1 1 o 79395.85 80638.56 0.00 2.82414 100.00 1 1 2 2 1 o 79569.16 80638.56 0.00 2.82414 49.85 2 0 0 1 1 o 72948.08 76937.94 0.00 2.81028 45.15 2 0 0 2 1 o 69940.71 76937.94 0.00 2.81028 21.43 4 0 0 1 2 o 348306.13 407779.2 0.00 2.79911 1.07 4 0 0 2 2 o 288177.38 407779.2 0.00 2.79911 0.43 0 2 2 1 2 o 385758.8 371722.8 0.00 2.71604 2.26 0 2 1 1 1 o 9106.013 8825.580 180.00 2.71475 11.34 0 2 2 2 2 o 372398.8 371722.8 0.00 2.71604 1.08 0 2 1 2 1 o 8893.001 8825.580 180.00 2.71475 5.51 1 2 0 1 1 o 150.451 99.166 0.00 2.56886 0.18 1 2 0 2 1 o 181.799 99.166 0.00 2.56886 0.11 3 1 2 1 2 o 641.506 739.047 180.00 2.53459 0.00 3 1 2 2 2 o 641.506 739.047 180.00 2.53459 0.00 2 1 0 1 1 o 90.811 404.155 180.00 2.52707 0.12 2 1 0 2 1 o 222.515 404.155 180.00 2.52707 0.13 1 3 0 1 2 o -2445.608 2504.503 0.00 2.47654 0.00 1 3 0 2 2 o -2190.193 2504.503 0.00 2.47654 0.00 1 2 -1 1 1 o 15341.883 16619.264 180.00 2.44648 12.79 2 2 2 1 2 o 19053.465 20239.635 0.00 2.44363 0.14 1 2 1 1 1 o 9527.539 10151.966 180.00 2.44259 7.43 1 2 -1 2 1 o 15450.343 16619.264 180.00 2.44648 6.42 2 2 2 2 2 o 18492.408 20239.635 0.00 2.44363 0.07 1 2 1 2 1 o 9047.909 10151.966 180.00 2.44259 3.45 2 1 -1 1 1 o 25381.709 26226.922 180.00 2.41218 21.31 0 1 3 1 1 o 12356.642 12551.295 180.00 2.40968 9.76 2 1 -1 2 1 o 26034.852 26226.922 180.00 2.41218 10.91 2 1 1 1 1 o 5550.152 5575.097 180.00 2.40473 3.93 0 1 3 2 1 o 12507.396 12551.295 180.00 2.40968 4.93 1 0 -3 1 1 o 8189.250 8212.868 180.00 2.40352 3.04 2 1 1 2 1 o 5409.887 5575.097 180.00 2.40473 1.89 1 0 -3 2 1 o 7850.526 8212.868 180.00 2.40352 1.43 1 0 3 1 1 o 22946.566 24711.795 180.00 2.39249 9.43 1 1 3 1 2 o 9883.199 10547.193 0.00 2.38946 0.09 1 0 3 2 1 o 22103.332 24711.795 180.00 2.39249 4.49 1 1 3 2 2 o 8578.844 10547.193 0.00 2.38946 0.04 1 3 1 1 2 o -44.060 4.843 180.00 2.35895 0.00 1 3 1 2 2 o -31.002 4.843 180.00 2.35895 0.00 0 2 2 1 1 o 3857.843 4836.930 180.00 2.33696 4.80 0 2 2 2 1 o 3957.608 4836.930 180.00 2.33696 2.43 2 0 -2 1 1 o 6633.651 7290.924 180.00 2.30159 3.66 2 0 -2 2 1 o 7282.884 7290.924 180.00 2.30159 1.96 2 0 2 1 1 o 7243.011 6940.388 180.00 2.28870 3.87 2 0 2 2 1 o 7310.393 6940.388 180.00 2.28870 1.94 4 0 2 1 2 o 2287.458 2728.744 0.00 2.26879 0.00 4 0 2 2 2 o 1713.920 2728.744 0.00 2.26879 0.00 4 2 0 1 2 o 8353.684 48740.54 0.00 2.25560 0.00 4 2 0 2 2 o 8353.684 48740.54 0.00 2.25560 0.00 1 1 -3 1 1 o 3449.171 3993.381 0.00 2.21908 2.71 1 1 -3 2 1 o 3597.918 3993.381 0.00 2.21908 1.41 1 1 3 1 1 o 3806.545 4237.015 180.00 2.21039 2.97 1 1 3 2 1 o 3292.934 4237.015 180.00 2.21039 1.27 4 2 1 1 2 o 26048.107 37976.79 0.00 2.16568 0.19 1 2 -2 1 1 o 1020.274 850.735 0.00 2.16055 0.77 4 2 1 2 2 o 45399.88 37976.79 0.00 2.16568 0.17 1 2 -2 2 1 o 553.670 850.735 0.00 2.16055 0.21 1 2 2 1 1 o 356.426 575.499 0.00 2.15519 0.27 1 2 2 2 1 o -4.053 575.499 0.00 2.15519 0.00 5 1 0 1 2 o 3457.245 9792.921 180.00 2.14840 0.00 5 1 0 2 2 o 3457.245 9792.921 180.00 2.14840 0.00 2 1 -2 1 1 o 222.332 492.952 180.00 2.13811 0.16 0 2 3 1 2 o 29732.592 56221.98 180.00 2.13756 0.11 2 1 -2 2 1 o 314.329 492.952 180.00 2.13811 0.11 0 2 3 2 2 o 34731.262 56221.98 180.00 2.13756 0.06 2 1 2 1 1 o 52.274 384.216 180.00 2.12777 0.04 2 1 2 2 1 o -0.050 384.216 180.00 2.12777 0.00 3 3 0 1 2 o 9837.914 68832.16 180.00 2.09952 0.00 3 3 0 2 2 o 32124.578 68832.16 180.00 2.09952 0.04 1 3 2 1 2 o 6422.946 4009.805 180.00 2.08657 0.03 1 3 2 2 2 o 1953.933 4009.805 180.00 2.08657 0.00 5 1 1 1 2 o 60352.49 56743.41 180.00 2.07028 0.41 5 1 1 2 2 o 76216.68 56743.41 180.00 2.07028 0.26 3 1 3 1 2 o 22793.080 27005.332 180.00 2.04567 0.15 3 1 3 2 2 o 8520.535 27005.332 180.00 2.04567 0.03 3 3 1 1 2 o 4003.403 6429.899 180.00 2.02643 0.03 3 3 1 2 2 o 4995.531 6429.899 180.00 2.02643 0.02 2 2 0 1 1 o 79985.90 79536.69 0.00 2.01414 46.71 2 2 0 2 1 o 81509.89 79536.69 0.00 2.01414 23.71 2 2 3 1 2 o 19384.738 23864.088 0.00 1.99694 0.12 2 2 3 2 2 o 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