data_ICDD-CNTAO-1-BUP-000_publ _pd_block_id 2015-01-09T12:41|ICDD-CNTAO-1-BUP-000|icdd-CNTAO-2014|STOE _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2015-01-09T12:41 _audit_author_name icdd-CNTAO-2014 _audit_update_record ; 2015-01-09T12:41 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 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 1 _refine_ls_goodness_of_fit_all 1.37 _refine_ls_number_restraints 0 _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 CNTAO-slow-scan-for-icdd _cell_length_a 5.38320(13) _cell_length_b 5.43434(12) _cell_length_c 7.63900(17) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 223.472(6) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "P b n m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,+z 3 +x+1/2,-y+1/2,+z+1/2 4 -x,-y,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,-z -3 -x+1/2,+y+1/2,-z+1/2 -4 +x,+y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ca Ca1 -0.00846 0.03167 0.25 0.9 Uiso 0.01297 4 Nd Nd1 -0.00846 0.03167 0.25 0.1 Uiso 0.02257 4 Ti Ti1 0.0 0.5 0.0 0.9 Uiso 0.00097 4 Al Al1 0.0 0.5 0.0 0.1 Uiso 0.00423 4 O- O1 0.0613 0.48585 0.25 1.0 Uiso 0.00985 4 O- O2 0.71275 0.28974 0.0351 1.0 Uiso 0.01725 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al0.03 Ca0.30 Nd0.03 O Ti0.30" _chemical_formula_weight 48.10 _cell_formula_units_Z 12 # 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 Ca1 Ca1 3.76109(6) . 2_445 N Ca1 Ca1 3.76109(6) . 2_455 N Ca1 Ca1 3.88925(6) . 2_545 N Ca1 Ca1 3.88925(6) . 2_555 N Ca1 Ca1 3.83606(8) . 4_554 N Ca1 Ca1 3.83606(8) . 4_555 N Ca1 Nd1 3.76109(6) . 2_445 N Ca1 Nd1 3.76109(6) . 2_455 N Ca1 Nd1 3.88925(6) . 2_545 N Ca1 Nd1 3.88925(6) . 2_555 N Ca1 Nd1 3.83606(8) . 4_554 N Ca1 Nd1 3.83606(8) . 4_555 N Ca1 Ti1 3.46371(6) . 1_545 N Ca1 Ti1 3.18221(5) . 1_555 N Ca1 Ti1 3.26779(6) . 2_445 N Ca1 Ti1 3.34196(6) . 2_545 N Ca1 Ti1 3.26779(6) . 3_455 N Ca1 Ti1 3.34196(6) . 3_555 N Ca1 Ti1 3.46371(6) . 4_555 N Ca1 Ti1 3.18221(5) . 4_565 N Ca1 Al1 3.46371(6) . 1_545 N Ca1 Al1 3.18221(5) . 1_555 N Ca1 Al1 3.26779(6) . 2_445 N Ca1 Al1 3.34196(6) . 2_545 N Ca1 Al1 3.26779(6) . 3_455 N Ca1 Al1 3.34196(6) . 3_555 N Ca1 Al1 3.46371(6) . 4_555 N Ca1 Al1 3.18221(5) . 4_565 N Ca1 O1 2.98987(7) . 1_545 N Ca1 O1 2.49655(6) . 1_555 N Ca1 O1 2.98644(7) . 2_445 N Ca1 O1 2.42000(6) . 2_545 N Ca1 O2 2.629470(30) . 1_455 N Ca1 O2 2.373390(30) . 2_545 N Ca1 O2 2.66514(4) . 3_455 N Ca1 O2 3.21373(4) . 4_655 N Ca1 O2 3.21372(4) . -1_655 N Ca1 O2 2.66514(4) . -2_455 N Ca1 O2 2.373390(30) . -3_545 N Ca1 O2 2.629470(30) . -4_455 N Nd1 Ca1 3.76109(6) . 2_445 N Nd1 Ca1 3.76109(6) . 2_455 N Nd1 Ca1 3.88925(6) . 2_545 N Nd1 Ca1 3.88925(6) . 2_555 N Nd1 Ca1 3.83606(8) . 4_554 N Nd1 Ca1 3.83606(8) . 4_555 N Nd1 Nd1 3.76109(6) . 2_445 N Nd1 Nd1 3.76109(6) . 2_455 N Nd1 Nd1 3.88925(6) . 2_545 N Nd1 Nd1 3.88925(6) . 2_555 N Nd1 Nd1 3.83606(8) . 4_554 N Nd1 Nd1 3.83606(8) . 4_555 N Nd1 Ti1 3.46371(6) . 1_545 N Nd1 Ti1 3.18221(5) . 1_555 N Nd1 Ti1 3.26779(6) . 2_445 N Nd1 Ti1 3.34196(6) . 2_545 N Nd1 Ti1 3.26779(6) . 3_455 N Nd1 Ti1 3.34196(6) . 3_555 N Nd1 Ti1 3.46371(6) . 4_555 N Nd1 Ti1 3.18221(5) . 4_565 N Nd1 Al1 3.46371(6) . 1_545 N Nd1 Al1 3.18221(5) . 1_555 N Nd1 Al1 3.26779(6) . 2_445 N Nd1 Al1 3.34196(6) . 2_545 N Nd1 Al1 3.26779(6) . 3_455 N Nd1 Al1 3.34196(6) . 3_555 N Nd1 Al1 3.46371(6) . 4_555 N Nd1 Al1 3.18221(5) . 4_565 N Nd1 O1 2.98987(7) . 1_545 N Nd1 O1 2.49655(6) . 1_555 N Nd1 O1 2.98644(7) . 2_445 N Nd1 O1 2.42000(6) . 2_545 N Nd1 O2 2.629470(30) . 1_455 N Nd1 O2 2.373390(30) . 2_545 N Nd1 O2 2.66514(4) . 3_455 N Nd1 O2 2.66514(4) . -2_455 N Nd1 O2 2.373390(30) . -3_545 N Nd1 O2 2.629470(30) . -4_455 N Ti1 Ca1 3.18221(5) . 1_555 N Ti1 Ca1 3.46371(6) . 1_565 N Ti1 Ca1 3.26779(6) . 2_455 N Ti1 Ca1 3.34196(6) . 2_555 N Ti1 Ca1 3.34196(6) . 3_454 N Ti1 Ca1 3.26779(6) . 3_554 N Ti1 Ca1 3.46371(6) . 4_554 N Ti1 Ca1 3.18221(5) . 4_564 N Ti1 Nd1 3.18221(5) . 1_555 N Ti1 Nd1 3.46371(6) . 1_565 N Ti1 Nd1 3.26779(6) . 2_455 N Ti1 Nd1 3.34196(6) . 2_555 N Ti1 Nd1 3.34196(6) . 3_454 N Ti1 Nd1 3.26779(6) . 3_554 N Ti1 Nd1 3.46371(6) . 4_554 N Ti1 Nd1 3.18221(5) . 4_564 N Ti1 O1 1.93957(4) . 1_555 N Ti1 O1 1.93957(4) . 4_564 N Ti1 O2 1.941310(30) . 1_455 N Ti1 O2 1.965370(30) . 2_555 N Ti1 O2 1.941310(30) . -1_665 N Ti1 O2 1.965370(30) . -2_455 N Al1 Ca1 3.18221(5) . 1_555 N Al1 Ca1 3.46371(6) . 1_565 N Al1 Ca1 3.26779(6) . 2_455 N Al1 Ca1 3.34196(6) . 2_555 N Al1 Ca1 3.34196(6) . 3_454 N Al1 Ca1 3.26779(6) . 3_554 N Al1 Ca1 3.46371(6) . 4_554 N Al1 Ca1 3.18221(5) . 4_564 N Al1 Nd1 3.18221(5) . 1_555 N Al1 Nd1 3.46371(6) . 1_565 N Al1 Nd1 3.26779(6) . 2_455 N Al1 Nd1 3.34196(6) . 2_555 N Al1 Nd1 3.34196(6) . 3_454 N Al1 Nd1 3.26779(6) . 3_554 N Al1 Nd1 3.46371(6) . 4_554 N Al1 Nd1 3.18221(5) . 4_564 N Al1 O1 1.93957(4) . 1_555 N Al1 O1 1.93957(4) . 4_564 N Al1 O2 1.941310(30) . 1_455 N Al1 O2 1.965370(30) . 2_555 N Al1 O2 1.941310(30) . -1_665 N Al1 O2 1.965370(30) . -2_455 N O1 Ca1 2.49655(6) . 1_555 N O1 Ca1 2.98987(7) . 1_565 N O1 Ca1 2.98644(7) . 2_455 N O1 Ca1 2.42000(6) . 2_555 N O1 Nd1 2.49655(6) . 1_555 N O1 Nd1 2.98987(7) . 1_565 N O1 Nd1 2.98644(7) . 2_455 N O1 Nd1 2.42000(6) . 2_555 N O1 Ti1 1.93957(4) . 1_555 N O1 Ti1 1.93957(4) . 4_565 N O1 Al1 1.93957(4) . 1_555 N O1 Al1 1.93957(4) . 4_565 N O2 Ca1 2.629470(30) . 1_655 N O2 Ca1 2.373390(30) . 2_555 N O2 Ca1 2.66514(4) . 3_554 N O2 Ca1 3.21372(4) . 4_654 N O2 Nd1 2.629470(30) . 1_655 N O2 Nd1 2.373390(30) . 2_555 N O2 Nd1 2.66514(4) . 3_554 N O2 Ti1 1.941310(30) . 1_655 N O2 Ti1 1.965370(30) . 2_545 N O2 Al1 1.941310(30) . 1_655 N O2 Al1 1.965370(30) . 2_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 Ca1 Ca1 Ca1 92.5129(19) 2_445 . 2_455 N Ca1 Ca1 Ca1 89.4258(19) 2_445 . 2_545 N Ca1 Ca1 Ca1 178.0612 2_445 . 2_555 N Ca1 Ca1 Ca1 87.22460(20) 2_445 . 4_554 N Ca1 Ca1 Ca1 87.22460(20) 2_445 . 4_555 N Ca1 Ca1 Nd1 0.0 2_445 . 2_445 N Ca1 Ca1 Nd1 92.5129(19) 2_445 . 2_455 N Ca1 Ca1 Ti1 125.9926(9) 2_445 . 1_555 N Ca1 Ca1 Ti1 53.2777(9) 2_445 . 2_445 N Ca1 Ca1 Ti1 121.9438(10) 2_445 . 2_545 N Ca1 Ca1 Ti1 53.2777(9) 2_445 . 3_455 N Ca1 Ca1 Ti1 121.9438(10) 2_445 . 3_555 N Ca1 Ca1 Ti1 125.9926(9) 2_445 . 4_565 N Ca1 Ca1 Al1 125.9926(9) 2_445 . 1_555 N Ca1 Ca1 Al1 53.2777(9) 2_445 . 2_445 N Ca1 Ca1 Al1 121.9438(10) 2_445 . 2_545 N Ca1 Ca1 Al1 53.2777(9) 2_445 . 3_455 N Ca1 Ca1 Al1 121.9438(10) 2_445 . 3_555 N Ca1 Ca1 Al1 125.9926(9) 2_445 . 4_565 N Ca1 Ca1 O1 144.9071(7) 2_445 . 1_555 N Ca1 Ca1 O1 127.8372(11) 2_445 . 2_545 N Ca1 Ca1 O2 89.4650(15) 2_445 . 1_455 N Ca1 Ca1 O2 43.8971(8) 2_445 . 2_545 N Ca1 Ca1 O2 124.8904(7) 2_445 . 3_455 N Ca1 Ca1 Ca1 178.0611 2_455 . 2_545 N Ca1 Ca1 Ca1 89.4258(19) 2_455 . 2_555 N Ca1 Ca1 Ca1 94.66030(20) 2_455 . 4_554 N Ca1 Ca1 Ca1 94.66030(20) 2_455 . 4_555 N Ca1 Ca1 Nd1 92.5129(19) 2_455 . 2_445 N Ca1 Ca1 Nd1 0.0 2_455 . 2_455 N Ca1 Ca1 Ti1 55.3964(10) 2_455 . 1_555 N Ca1 Ca1 Ti1 58.5451(10) 2_455 . 2_445 N Ca1 Ca1 Ti1 127.1215(9) 2_455 . 2_545 N Ca1 Ca1 Ti1 58.5451(10) 2_455 . 3_455 N Ca1 Ca1 Ti1 127.1215(9) 2_455 . 3_555 N Ca1 Ca1 Ti1 55.3964(10) 2_455 . 4_565 N Ca1 Ca1 Al1 55.3964(10) 2_455 . 1_555 N Ca1 Ca1 Al1 58.5451(10) 2_455 . 2_445 N Ca1 Ca1 Al1 127.1215(9) 2_455 . 2_545 N Ca1 Ca1 Al1 58.5451(10) 2_455 . 3_455 N Ca1 Ca1 Al1 127.1215(9) 2_455 . 3_555 N Ca1 Ca1 Al1 55.3964(10) 2_455 . 4_565 N Ca1 Ca1 O1 52.3942(12) 2_455 . 1_555 N Ca1 Ca1 O1 139.6499(8) 2_455 . 2_545 N Ca1 Ca1 O2 38.7438(8) 2_455 . 1_455 N Ca1 Ca1 O2 94.5785(14) 2_455 . 2_545 N Ca1 Ca1 O2 92.6284(11) 2_455 . 3_455 N Ca1 Ca1 Ca1 88.6355(19) 2_545 . 2_555 N Ca1 Ca1 Ca1 85.42960(10) 2_545 . 4_554 N Ca1 Ca1 Ca1 85.42960(10) 2_545 . 4_555 N Ca1 Ca1 Nd1 89.4258(19) 2_545 . 2_445 N Ca1 Ca1 Nd1 178.0611 2_545 . 2_455 N Ca1 Ca1 Ti1 123.2650(10) 2_545 . 1_555 N Ca1 Ca1 Ti1 122.8574(10) 2_545 . 2_445 N Ca1 Ca1 Ti1 51.5395(9) 2_545 . 2_545 N Ca1 Ca1 Ti1 122.8575(10) 2_545 . 3_455 N Ca1 Ca1 Ti1 51.5395(9) 2_545 . 3_555 N Ca1 Ca1 Ti1 123.2650(10) 2_545 . 4_565 N Ca1 Ca1 Al1 123.2650(10) 2_545 . 1_555 N Ca1 Ca1 Al1 122.8574(10) 2_545 . 2_445 N Ca1 Ca1 Al1 51.5395(9) 2_545 . 2_545 N Ca1 Ca1 Al1 122.8575(10) 2_545 . 3_455 N Ca1 Ca1 Al1 51.5395(9) 2_545 . 3_555 N Ca1 Ca1 Al1 123.2650(10) 2_545 . 4_565 N Ca1 Ca1 O1 125.6671(12) 2_545 . 1_555 N Ca1 Ca1 O1 38.4114(8) 2_545 . 2_545 N Ca1 Ca1 O2 141.3504(8) 2_545 . 1_455 N Ca1 Ca1 O2 86.8186(14) 2_545 . 2_545 N Ca1 Ca1 O2 86.2576(11) 2_545 . 3_455 N Ca1 Ca1 Ca1 92.62020(20) 2_555 . 4_554 N Ca1 Ca1 Ca1 92.62020(20) 2_555 . 4_555 N Ca1 Ca1 Nd1 178.0612 2_555 . 2_445 N Ca1 Ca1 Nd1 89.4258(19) 2_555 . 2_455 N Ca1 Ca1 Ti1 55.3204(9) 2_555 . 1_555 N Ca1 Ca1 Ti1 128.0357(9) 2_555 . 2_445 N Ca1 Ca1 Ti1 56.6326(10) 2_555 . 2_545 N Ca1 Ca1 Ti1 128.0357(9) 2_555 . 3_455 N Ca1 Ca1 Ti1 56.6326(10) 2_555 . 3_555 N Ca1 Ca1 Ti1 55.3204(9) 2_555 . 4_565 N Ca1 Ca1 Al1 55.3204(9) 2_555 . 1_555 N Ca1 Ca1 Al1 128.0357(9) 2_555 . 2_445 N Ca1 Ca1 Al1 56.6326(10) 2_555 . 2_545 N Ca1 Ca1 Al1 128.0357(9) 2_555 . 3_455 N Ca1 Ca1 Al1 56.6326(10) 2_555 . 3_555 N Ca1 Ca1 Al1 55.3204(9) 2_555 . 4_565 N Ca1 Ca1 O1 37.0316(7) 2_555 . 1_555 N Ca1 Ca1 O1 50.2240(11) 2_555 . 2_545 N Ca1 Ca1 O2 92.0492(15) 2_555 . 1_455 N Ca1 Ca1 O2 135.9342(8) 2_555 . 2_545 N Ca1 Ca1 O2 54.9646(7) 2_555 . 3_455 N Ca1 Ca1 Ca1 169.34700(30) 4_554 . 4_555 N Ca1 Ca1 Nd1 87.22460(20) 4_554 . 2_445 N Ca1 Ca1 Nd1 94.66030(20) 4_554 . 2_455 N Ca1 Ca1 Ti1 58.2572(10) 4_554 . 1_555 N Ca1 Ca1 Ti1 55.4310(9) 4_554 . 2_445 N Ca1 Ca1 Ti1 53.6267(8) 4_554 . 2_545 N Ca1 Ca1 Ti1 126.6116(8) 4_554 . 3_455 N Ca1 Ca1 Ti1 123.0188(9) 4_554 . 3_555 N Ca1 Ca1 Ti1 131.9882(7) 4_554 . 4_565 N Ca1 Ca1 Al1 58.2572(10) 4_554 . 1_555 N Ca1 Ca1 Al1 55.4310(9) 4_554 . 2_445 N Ca1 Ca1 Al1 53.6267(8) 4_554 . 2_545 N Ca1 Ca1 Al1 126.6116(8) 4_554 . 3_455 N Ca1 Ca1 Al1 123.0188(9) 4_554 . 3_555 N Ca1 Ca1 Al1 131.9882(7) 4_554 . 4_565 N Ca1 Ca1 O1 94.88480(20) 4_554 . 1_555 N Ca1 Ca1 O1 88.11770(10) 4_554 . 2_545 N Ca1 Ca1 O2 55.9297(9) 4_554 . 1_455 N Ca1 Ca1 O2 43.3302(7) 4_554 . 2_545 N Ca1 Ca1 O2 146.6903(7) 4_554 . 3_455 N Ca1 Ca1 Nd1 87.22460(20) 4_555 . 2_445 N Ca1 Ca1 Nd1 94.66030(20) 4_555 . 2_455 N Ca1 Ca1 Ti1 131.9882(7) 4_555 . 1_555 N Ca1 Ca1 Ti1 126.6116(8) 4_555 . 2_445 N Ca1 Ca1 Ti1 123.0188(9) 4_555 . 2_545 N Ca1 Ca1 Ti1 55.4310(9) 4_555 . 3_455 N Ca1 Ca1 Ti1 53.6267(8) 4_555 . 3_555 N Ca1 Ca1 Ti1 58.2572(10) 4_555 . 4_565 N Ca1 Ca1 Al1 131.9882(7) 4_555 . 1_555 N Ca1 Ca1 Al1 126.6116(8) 4_555 . 2_445 N Ca1 Ca1 Al1 123.0188(9) 4_555 . 2_545 N Ca1 Ca1 Al1 55.4310(9) 4_555 . 3_455 N Ca1 Ca1 Al1 53.6267(8) 4_555 . 3_555 N Ca1 Ca1 Al1 58.2572(10) 4_555 . 4_565 N Ca1 Ca1 O1 94.88480(20) 4_555 . 1_555 N Ca1 Ca1 O1 88.11770(10) 4_555 . 2_545 N Ca1 Ca1 O2 133.0814(7) 4_555 . 1_455 N Ca1 Ca1 O2 130.5401(9) 4_555 . 2_545 N Ca1 Ca1 O2 37.6678(8) 4_555 . 3_455 N Nd1 Ca1 Nd1 92.5129(19) 2_445 . 2_455 N Nd1 Ca1 Ti1 125.9926(9) 2_445 . 1_555 N Nd1 Ca1 Ti1 53.2777(9) 2_445 . 2_445 N Nd1 Ca1 Ti1 121.9438(10) 2_445 . 2_545 N Nd1 Ca1 Ti1 53.2777(9) 2_445 . 3_455 N Nd1 Ca1 Ti1 121.9438(10) 2_445 . 3_555 N Nd1 Ca1 Ti1 125.9926(9) 2_445 . 4_565 N Nd1 Ca1 Al1 125.9926(9) 2_445 . 1_555 N Nd1 Ca1 Al1 53.2777(9) 2_445 . 2_445 N Nd1 Ca1 Al1 121.9438(10) 2_445 . 2_545 N Nd1 Ca1 Al1 53.2777(9) 2_445 . 3_455 N Nd1 Ca1 Al1 121.9438(10) 2_445 . 3_555 N Nd1 Ca1 Al1 125.9926(9) 2_445 . 4_565 N Nd1 Ca1 O1 144.9071(7) 2_445 . 1_555 N Nd1 Ca1 O1 127.8372(11) 2_445 . 2_545 N Nd1 Ca1 O2 89.4650(15) 2_445 . 1_455 N Nd1 Ca1 O2 43.8971(8) 2_445 . 2_545 N Nd1 Ca1 O2 124.8904(7) 2_445 . 3_455 N Nd1 Ca1 Ti1 55.3964(10) 2_455 . 1_555 N Nd1 Ca1 Ti1 58.5451(10) 2_455 . 2_445 N Nd1 Ca1 Ti1 127.1215(9) 2_455 . 2_545 N Nd1 Ca1 Ti1 58.5451(10) 2_455 . 3_455 N Nd1 Ca1 Ti1 127.1215(9) 2_455 . 3_555 N Nd1 Ca1 Ti1 55.3964(10) 2_455 . 4_565 N Nd1 Ca1 Al1 55.3964(10) 2_455 . 1_555 N Nd1 Ca1 Al1 58.5451(10) 2_455 . 2_445 N Nd1 Ca1 Al1 127.1215(9) 2_455 . 2_545 N Nd1 Ca1 Al1 58.5451(10) 2_455 . 3_455 N Nd1 Ca1 Al1 127.1215(9) 2_455 . 3_555 N Nd1 Ca1 Al1 55.3964(10) 2_455 . 4_565 N Nd1 Ca1 O1 52.3942(12) 2_455 . 1_555 N Nd1 Ca1 O1 139.6499(8) 2_455 . 2_545 N Nd1 Ca1 O2 38.7438(8) 2_455 . 1_455 N Nd1 Ca1 O2 94.5785(14) 2_455 . 2_545 N Nd1 Ca1 O2 92.6284(11) 2_455 . 3_455 N Ti1 Ca1 Ti1 72.7217(8) 1_555 . 2_445 N Ti1 Ca1 Ti1 71.7315(8) 1_555 . 2_545 N Ti1 Ca1 Ti1 113.8562(7) 1_555 . 3_455 N Ti1 Ca1 Ti1 111.8649(7) 1_555 . 3_555 N Ti1 Ca1 Ti1 73.7590(17) 1_555 . 4_565 N Ti1 Ca1 Al1 0.0 1_555 . 1_555 N Ti1 Ca1 Al1 72.7217(8) 1_555 . 2_445 N Ti1 Ca1 Al1 71.7315(8) 1_555 . 2_545 N Ti1 Ca1 Al1 113.8562(7) 1_555 . 3_455 N Ti1 Ca1 Al1 111.8649(7) 1_555 . 3_555 N Ti1 Ca1 Al1 73.7590(17) 1_555 . 4_565 N Ti1 Ca1 O1 37.5497(9) 1_555 . 1_555 N Ti1 Ca1 O1 93.90290(20) 1_555 . 2_545 N Ti1 Ca1 O2 37.5277(7) 1_555 . 1_455 N Ti1 Ca1 O2 91.9812(15) 1_555 . 2_545 N Ti1 Ca1 O2 101.1153(14) 1_555 . 3_455 N Ti1 Ca1 Ti1 109.0577(17) 2_445 . 2_545 N Ti1 Ca1 Ti1 71.5235(18) 2_445 . 3_455 N Ti1 Ca1 Ti1 173.95840(20) 2_445 . 3_555 N Ti1 Ca1 Ti1 113.8562(7) 2_445 . 4_565 N Ti1 Ca1 Al1 72.7217(8) 2_445 . 1_555 N Ti1 Ca1 Al1 0.0 2_445 . 2_445 N Ti1 Ca1 Al1 109.0577(17) 2_445 . 2_545 N Ti1 Ca1 Al1 71.5235(18) 2_445 . 3_455 N Ti1 Ca1 Al1 173.95840(20) 2_445 . 3_555 N Ti1 Ca1 Al1 113.8562(7) 2_445 . 4_565 N Ti1 Ca1 O1 100.01290(20) 2_445 . 1_555 N Ti1 Ca1 O1 143.1324(9) 2_445 . 2_545 N Ti1 Ca1 O2 36.9709(8) 2_445 . 1_455 N Ti1 Ca1 O2 36.0395(5) 2_445 . 2_545 N Ti1 Ca1 O2 149.15340(30) 2_445 . 3_455 N Ti1 Ca1 Ti1 173.95850(20) 2_545 . 3_455 N Ti1 Ca1 Ti1 69.7024(17) 2_545 . 3_555 N Ti1 Ca1 Ti1 111.8649(7) 2_545 . 4_565 N Ti1 Ca1 Al1 71.7315(8) 2_545 . 1_555 N Ti1 Ca1 Al1 109.0577(17) 2_545 . 2_445 N Ti1 Ca1 Al1 0.0 2_545 . 2_545 N Ti1 Ca1 Al1 173.95850(20) 2_545 . 3_455 N Ti1 Ca1 Al1 69.7024(17) 2_545 . 3_555 N Ti1 Ca1 Al1 111.8649(7) 2_545 . 4_565 N Ti1 Ca1 O1 85.8557(4) 2_545 . 1_555 N Ti1 Ca1 O1 34.9179(9) 2_545 . 2_545 N Ti1 Ca1 O2 97.9422(15) 2_545 . 1_455 N Ti1 Ca1 O2 87.4614(14) 2_545 . 2_545 N Ti1 Ca1 O2 96.8796(15) 2_545 . 3_455 N Ti1 Ca1 Ti1 109.0577(17) 3_455 . 3_555 N Ti1 Ca1 Ti1 72.7217(8) 3_455 . 4_565 N Ti1 Ca1 Al1 113.8562(7) 3_455 . 1_555 N Ti1 Ca1 Al1 71.5235(18) 3_455 . 2_445 N Ti1 Ca1 Al1 173.95850(20) 3_455 . 2_545 N Ti1 Ca1 Al1 0.0 3_455 . 3_455 N Ti1 Ca1 Al1 109.0577(17) 3_455 . 3_555 N Ti1 Ca1 Al1 72.7217(8) 3_455 . 4_565 N Ti1 Ca1 O1 100.01290(20) 3_455 . 1_555 N Ti1 Ca1 O1 143.1324(9) 3_455 . 2_545 N Ti1 Ca1 O2 86.0310(15) 3_455 . 1_455 N Ti1 Ca1 O2 89.9913(14) 3_455 . 2_545 N Ti1 Ca1 O2 84.4571(15) 3_455 . 3_455 N Ti1 Ca1 Ti1 71.7315(8) 3_555 . 4_565 N Ti1 Ca1 Al1 111.8649(7) 3_555 . 1_555 N Ti1 Ca1 Al1 173.95840(20) 3_555 . 2_445 N Ti1 Ca1 Al1 69.7024(17) 3_555 . 2_545 N Ti1 Ca1 Al1 109.0577(17) 3_555 . 3_455 N Ti1 Ca1 Al1 0.0 3_555 . 3_555 N Ti1 Ca1 Al1 71.7315(8) 3_555 . 4_565 N Ti1 Ca1 O1 85.8557(4) 3_555 . 1_555 N Ti1 Ca1 O1 34.9179(9) 3_555 . 2_545 N Ti1 Ca1 O2 148.3976(6) 3_555 . 1_455 N Ti1 Ca1 O2 138.2646(7) 3_555 . 2_545 N Ti1 Ca1 O2 35.4963(4) 3_555 . 3_455 N Ti1 Ca1 Al1 73.7590(17) 4_565 . 1_555 N Ti1 Ca1 Al1 113.8562(7) 4_565 . 2_445 N Ti1 Ca1 Al1 111.8649(7) 4_565 . 2_545 N Ti1 Ca1 Al1 72.7217(8) 4_565 . 3_455 N Ti1 Ca1 Al1 71.7315(8) 4_565 . 3_555 N Ti1 Ca1 Al1 0.0 4_565 . 4_565 N Ti1 Ca1 O1 37.5497(9) 4_565 . 1_555 N Ti1 Ca1 O1 93.90290(20) 4_565 . 2_545 N Ti1 Ca1 O2 87.4949(14) 4_565 . 1_455 N Ti1 Ca1 O2 149.8571(6) 4_565 . 2_545 N Ti1 Ca1 O2 37.9975(5) 4_565 . 3_455 N Al1 Ca1 Al1 72.7217(8) 1_555 . 2_445 N Al1 Ca1 Al1 71.7315(8) 1_555 . 2_545 N Al1 Ca1 Al1 113.8562(7) 1_555 . 3_455 N Al1 Ca1 Al1 111.8649(7) 1_555 . 3_555 N Al1 Ca1 Al1 73.7590(17) 1_555 . 4_565 N Al1 Ca1 O1 37.5497(9) 1_555 . 1_555 N Al1 Ca1 O1 93.90290(20) 1_555 . 2_545 N Al1 Ca1 O2 37.5277(7) 1_555 . 1_455 N Al1 Ca1 O2 91.9812(15) 1_555 . 2_545 N Al1 Ca1 O2 101.1153(14) 1_555 . 3_455 N Al1 Ca1 Al1 109.0577(17) 2_445 . 2_545 N Al1 Ca1 Al1 71.5235(18) 2_445 . 3_455 N Al1 Ca1 Al1 173.95840(20) 2_445 . 3_555 N Al1 Ca1 Al1 113.8562(7) 2_445 . 4_565 N Al1 Ca1 O1 100.01290(20) 2_445 . 1_555 N Al1 Ca1 O1 143.1324(9) 2_445 . 2_545 N Al1 Ca1 O2 36.9709(8) 2_445 . 1_455 N Al1 Ca1 O2 36.0395(5) 2_445 . 2_545 N Al1 Ca1 O2 149.15340(30) 2_445 . 3_455 N Al1 Ca1 Al1 173.95850(20) 2_545 . 3_455 N Al1 Ca1 Al1 69.7024(17) 2_545 . 3_555 N Al1 Ca1 Al1 111.8649(7) 2_545 . 4_565 N Al1 Ca1 O1 85.8557(4) 2_545 . 1_555 N Al1 Ca1 O1 34.9179(9) 2_545 . 2_545 N Al1 Ca1 O2 97.9422(15) 2_545 . 1_455 N Al1 Ca1 O2 87.4614(14) 2_545 . 2_545 N Al1 Ca1 O2 96.8796(15) 2_545 . 3_455 N Al1 Ca1 Al1 109.0577(17) 3_455 . 3_555 N Al1 Ca1 Al1 72.7217(8) 3_455 . 4_565 N Al1 Ca1 O1 100.01290(20) 3_455 . 1_555 N Al1 Ca1 O1 143.1324(9) 3_455 . 2_545 N Al1 Ca1 O2 86.0310(15) 3_455 . 1_455 N Al1 Ca1 O2 89.9913(14) 3_455 . 2_545 N Al1 Ca1 O2 84.4571(15) 3_455 . 3_455 N Al1 Ca1 Al1 71.7315(8) 3_555 . 4_565 N Al1 Ca1 O1 85.8557(4) 3_555 . 1_555 N Al1 Ca1 O1 34.9179(9) 3_555 . 2_545 N Al1 Ca1 O2 148.3976(6) 3_555 . 1_455 N Al1 Ca1 O2 138.2646(7) 3_555 . 2_545 N Al1 Ca1 O2 35.4963(4) 3_555 . 3_455 N Al1 Ca1 O1 37.5497(9) 4_565 . 1_555 N Al1 Ca1 O1 93.90290(20) 4_565 . 2_545 N Al1 Ca1 O2 87.4949(14) 4_565 . 1_455 N Al1 Ca1 O2 149.8571(6) 4_565 . 2_545 N Al1 Ca1 O2 37.9975(5) 4_565 . 3_455 N O1 Ca1 O1 87.2556(5) 1_555 . 2_545 N O1 Ca1 O2 63.8052(9) 1_555 . 1_455 N O1 Ca1 O2 128.1232(7) 1_555 . 2_545 N O1 Ca1 O2 64.7095(5) 1_555 . 3_455 N O1 Ca1 O2 128.5075(7) 2_545 . 1_455 N O1 Ca1 O2 113.8219(8) 2_545 . 2_545 N O1 Ca1 O2 65.9861(7) 2_545 . 3_455 N O2 Ca1 O2 66.3688(14) 1_455 . 2_545 N O2 Ca1 O2 124.8186(12) 1_455 . 3_455 N O2 Ca1 O2 166.89960(20) 2_545 . 3_455 N Ca1 Nd1 Ca1 92.5129(19) 2_445 . 2_455 N Ca1 Nd1 Ti1 125.9926(9) 2_445 . 1_555 N Ca1 Nd1 Ti1 53.2777(9) 2_445 . 2_445 N Ca1 Nd1 Ti1 53.2777(9) 2_445 . 3_455 N Ca1 Nd1 Ti1 125.9926(9) 2_445 . 4_565 N Ca1 Nd1 Al1 125.9926(9) 2_445 . 1_555 N Ca1 Nd1 Al1 125.9926(9) 2_445 . 4_565 N Ca1 Nd1 O1 144.9071(7) 2_445 . 1_555 N Ca1 Nd1 O1 127.8372(11) 2_445 . 2_545 N Ca1 Nd1 O2 89.4650(15) 2_445 . 1_455 N Ca1 Nd1 O2 43.8971(8) 2_445 . 2_545 N Ca1 Nd1 O2 124.8904(7) 2_445 . 3_455 N Ca1 Nd1 O2 124.8904(7) 2_445 . -2_565 N Ca1 Nd1 O2 43.8971(8) 2_445 . -3_656 N Ca1 Nd1 O2 89.4650(15) 2_445 . -4_456 N Ca1 Nd1 Ti1 55.3964(10) 2_455 . 1_555 N Ca1 Nd1 Ti1 58.5451(10) 2_455 . 2_445 N Ca1 Nd1 Ti1 58.5451(10) 2_455 . 3_455 N Ca1 Nd1 Ti1 55.3964(10) 2_455 . 4_565 N Ca1 Nd1 Al1 55.3964(10) 2_455 . 1_555 N Ca1 Nd1 Al1 55.3964(10) 2_455 . 4_565 N Ca1 Nd1 O1 52.3942(12) 2_455 . 1_555 N Ca1 Nd1 O1 139.6499(8) 2_455 . 2_545 N Ca1 Nd1 O2 38.7438(8) 2_455 . 1_455 N Ca1 Nd1 O2 94.5785(14) 2_455 . 2_545 N Ca1 Nd1 O2 92.6284(11) 2_455 . 3_455 N Ca1 Nd1 O2 92.6284(11) 2_455 . -2_565 N Ca1 Nd1 O2 94.5785(14) 2_455 . -3_656 N Ca1 Nd1 O2 38.7437(8) 2_455 . -4_456 N Ti1 Nd1 Ti1 72.7217(8) 1_555 . 2_445 N Ti1 Nd1 Ti1 113.8562(7) 1_555 . 3_455 N Ti1 Nd1 Ti1 73.7590(17) 1_555 . 4_565 N Ti1 Nd1 Al1 0.0 1_555 . 1_555 N Ti1 Nd1 Al1 73.7590(17) 1_555 . 4_565 N Ti1 Nd1 O1 37.5497(9) 1_555 . 1_555 N Ti1 Nd1 O1 93.90290(20) 1_555 . 2_545 N Ti1 Nd1 O2 37.5277(7) 1_555 . 1_455 N Ti1 Nd1 O2 91.9812(15) 1_555 . 2_545 N Ti1 Nd1 O2 101.1153(14) 1_555 . 3_455 N Ti1 Nd1 O2 37.9975(5) 1_555 . -2_565 N Ti1 Nd1 O2 149.8571(6) 1_555 . -3_656 N Ti1 Nd1 O2 87.4949(14) 1_555 . -4_456 N Ti1 Nd1 Ti1 71.5235(18) 2_445 . 3_455 N Ti1 Nd1 Ti1 113.8562(7) 2_445 . 4_565 N Ti1 Nd1 Al1 72.7217(8) 2_445 . 1_555 N Ti1 Nd1 Al1 113.8562(7) 2_445 . 4_565 N Ti1 Nd1 O1 100.01290(20) 2_445 . 1_555 N Ti1 Nd1 O1 143.1324(9) 2_445 . 2_545 N Ti1 Nd1 O2 36.9709(8) 2_445 . 1_455 N Ti1 Nd1 O2 36.0395(5) 2_445 . 2_545 N Ti1 Nd1 O2 149.15340(30) 2_445 . 3_455 N Ti1 Nd1 O2 84.4571(15) 2_445 . -2_565 N Ti1 Nd1 O2 89.9913(14) 2_445 . -3_656 N Ti1 Nd1 O2 86.0310(15) 2_445 . -4_456 N Ti1 Nd1 Ti1 72.7217(8) 3_455 . 4_565 N Ti1 Nd1 Al1 113.8562(7) 3_455 . 1_555 N Ti1 Nd1 Al1 72.7217(8) 3_455 . 4_565 N Ti1 Nd1 O1 100.01290(20) 3_455 . 1_555 N Ti1 Nd1 O1 143.1324(9) 3_455 . 2_545 N Ti1 Nd1 O2 86.0310(15) 3_455 . 1_455 N Ti1 Nd1 O2 89.9913(14) 3_455 . 2_545 N Ti1 Nd1 O2 84.4571(15) 3_455 . 3_455 N Ti1 Nd1 O2 149.15340(30) 3_455 . -2_565 N Ti1 Nd1 O2 36.0395(5) 3_455 . -3_656 N Ti1 Nd1 O2 36.9709(8) 3_455 . -4_456 N Ti1 Nd1 Al1 73.7590(17) 4_565 . 1_555 N Ti1 Nd1 Al1 0.0 4_565 . 4_565 N Ti1 Nd1 O1 37.5497(9) 4_565 . 1_555 N Ti1 Nd1 O1 93.90290(20) 4_565 . 2_545 N Ti1 Nd1 O2 87.4949(14) 4_565 . 1_455 N Ti1 Nd1 O2 149.8571(6) 4_565 . 2_545 N Ti1 Nd1 O2 37.9975(5) 4_565 . 3_455 N Ti1 Nd1 O2 101.1153(14) 4_565 . -2_565 N Ti1 Nd1 O2 91.9812(15) 4_565 . -3_656 N Ti1 Nd1 O2 37.5277(7) 4_565 . -4_456 N Al1 Nd1 Al1 73.7590(17) 1_555 . 4_565 N Al1 Nd1 O1 37.5497(9) 1_555 . 1_555 N Al1 Nd1 O1 93.90290(20) 1_555 . 2_545 N Al1 Nd1 O2 37.5277(7) 1_555 . 1_455 N Al1 Nd1 O2 91.9812(15) 1_555 . 2_545 N Al1 Nd1 O2 101.1153(14) 1_555 . 3_455 N Al1 Nd1 O2 37.9975(5) 1_555 . -2_565 N Al1 Nd1 O2 149.8571(6) 1_555 . -3_656 N Al1 Nd1 O2 87.4949(14) 1_555 . -4_456 N Al1 Nd1 O1 37.5497(9) 4_565 . 1_555 N Al1 Nd1 O1 93.90290(20) 4_565 . 2_545 N Al1 Nd1 O2 87.4949(14) 4_565 . 1_455 N Al1 Nd1 O2 149.8571(6) 4_565 . 2_545 N Al1 Nd1 O2 37.9975(5) 4_565 . 3_455 N Al1 Nd1 O2 101.1153(14) 4_565 . -2_565 N Al1 Nd1 O2 91.9812(15) 4_565 . -3_656 N Al1 Nd1 O2 37.5277(7) 4_565 . -4_456 N O1 Nd1 O1 87.2556(5) 1_555 . 2_545 N O1 Nd1 O2 63.8052(9) 1_555 . 1_455 N O1 Nd1 O2 128.1232(7) 1_555 . 2_545 N O1 Nd1 O2 64.7095(5) 1_555 . 3_455 N O1 Nd1 O2 64.7095(5) 1_555 . -2_565 N O1 Nd1 O2 128.1232(7) 1_555 . -3_656 N O1 Nd1 O2 63.8052(9) 1_555 . -4_456 N O1 Nd1 O2 128.5075(7) 2_545 . 1_455 N O1 Nd1 O2 113.8219(8) 2_545 . 2_545 N O1 Nd1 O2 65.9861(7) 2_545 . 3_455 N O1 Nd1 O2 65.9861(7) 2_545 . -2_565 N O1 Nd1 O2 113.8219(8) 2_545 . -3_656 N O1 Nd1 O2 128.5075(7) 2_545 . -4_456 N O2 Nd1 O2 66.3688(14) 1_455 . 2_545 N O2 Nd1 O2 124.8186(12) 1_455 . 3_455 N O2 Nd1 O2 63.2968(14) 1_455 . -2_565 N O2 Nd1 O2 117.5687(15) 1_455 . -3_656 N O2 Nd1 O2 77.2645(15) 1_455 . -4_456 N O2 Nd1 O2 166.89960(20) 2_545 . 3_455 N O2 Nd1 O2 80.9981(15) 2_545 . -2_565 N O2 Nd1 O2 87.5268(16) 2_545 . -3_656 N O2 Nd1 O2 117.5687(15) 2_545 . -4_456 N O2 Nd1 O2 109.6048(15) 3_455 . -2_565 N O2 Nd1 O2 80.9981(15) 3_455 . -3_656 N O2 Nd1 O2 63.2968(14) 3_455 . -4_456 N O2 Nd1 O2 166.89960(20) -2_565 . -3_656 N O2 Nd1 O2 124.8186(12) -2_565 . -4_456 N O2 Nd1 O2 66.3688(14) -3_656 . -4_456 N Ca1 Ti1 Ca1 71.3259(8) 1_555 . 2_455 N Ca1 Ti1 Ca1 73.1401(8) 1_555 . 2_555 N Ca1 Ti1 Ca1 106.8599(8) 1_555 . 3_454 N Ca1 Ti1 Ca1 108.6741(8) 1_555 . 3_554 N Ca1 Ti1 Ca1 180.0 1_555 . 4_564 N Ca1 Ti1 Nd1 0.0 1_555 . 1_555 N Ca1 Ti1 Nd1 71.3259(8) 1_555 . 2_455 N Ca1 Ti1 Nd1 108.6741(8) 1_555 . 3_554 N Ca1 Ti1 Nd1 180.0 1_555 . 4_564 N Ca1 Ti1 O1 51.6709(8) 1_555 . 1_555 N Ca1 Ti1 O1 128.3291(8) 1_555 . 4_564 N Ca1 Ti1 O2 55.5962(8) 1_555 . 1_455 N Ca1 Ti1 O2 123.4027(11) 1_555 . 2_555 N Ca1 Ti1 O2 124.4038(8) 1_555 . -1_665 N Ca1 Ti1 O2 56.5973(11) 1_555 . -2_565 N Ca1 Ti1 Ca1 109.0577(17) 2_455 . 2_555 N Ca1 Ti1 Ca1 70.9423(17) 2_455 . 3_454 N Ca1 Ti1 Ca1 180.0 2_455 . 3_554 N Ca1 Ti1 Ca1 108.6741(8) 2_455 . 4_564 N Ca1 Ti1 Nd1 71.3259(8) 2_455 . 1_555 N Ca1 Ti1 Nd1 0.0 2_455 . 2_455 N Ca1 Ti1 Nd1 180.0 2_455 . 3_554 N Ca1 Ti1 Nd1 108.6741(8) 2_455 . 4_564 N Ca1 Ti1 O1 64.1776(12) 2_455 . 1_555 N Ca1 Ti1 O1 115.8224(12) 2_455 . 4_564 N Ca1 Ti1 O2 45.9960(9) 2_455 . 1_455 N Ca1 Ti1 O2 53.5742(8) 2_455 . 2_555 N Ca1 Ti1 O2 134.0040(9) 2_455 . -1_665 N Ca1 Ti1 O2 126.4258(8) 2_455 . -2_565 N Ca1 Ti1 Ca1 180.0 2_555 . 3_454 N Ca1 Ti1 Ca1 70.9423(17) 2_555 . 3_554 N Ca1 Ti1 Ca1 106.8599(8) 2_555 . 4_564 N Ca1 Ti1 Nd1 73.1401(8) 2_555 . 1_555 N Ca1 Ti1 Nd1 109.0577(17) 2_555 . 2_455 N Ca1 Ti1 Nd1 70.9423(17) 2_555 . 3_554 N Ca1 Ti1 Nd1 106.8599(8) 2_555 . 4_564 N Ca1 Ti1 O1 45.5765(6) 2_555 . 1_555 N Ca1 Ti1 O1 134.4235(6) 2_555 . 4_564 N Ca1 Ti1 O2 127.1411(11) 2_555 . 1_455 N Ca1 Ti1 O2 110.9798(10) 2_555 . 2_555 N Ca1 Ti1 O2 52.8589(11) 2_555 . -1_665 N Ca1 Ti1 O2 69.0202(10) 2_555 . -2_565 N Ca1 Ti1 Ca1 109.0577(17) 3_454 . 3_554 N Ca1 Ti1 Ca1 73.1401(8) 3_454 . 4_564 N Ca1 Ti1 Nd1 106.8599(8) 3_454 . 1_555 N Ca1 Ti1 Nd1 70.9423(17) 3_454 . 2_455 N Ca1 Ti1 Nd1 109.0577(17) 3_454 . 3_554 N Ca1 Ti1 Nd1 73.1401(8) 3_454 . 4_564 N Ca1 Ti1 O1 134.4235(6) 3_454 . 1_555 N Ca1 Ti1 O1 45.5765(6) 3_454 . 4_564 N Ca1 Ti1 O2 52.8589(11) 3_454 . 1_455 N Ca1 Ti1 O2 69.0202(10) 3_454 . 2_555 N Ca1 Ti1 O2 127.1411(11) 3_454 . -1_665 N Ca1 Ti1 O2 110.9798(10) 3_454 . -2_565 N Ca1 Ti1 Ca1 71.3259(8) 3_554 . 4_564 N Ca1 Ti1 Nd1 108.6741(8) 3_554 . 1_555 N Ca1 Ti1 Nd1 180.0 3_554 . 2_455 N Ca1 Ti1 Nd1 0.0 3_554 . 3_554 N Ca1 Ti1 Nd1 71.3259(8) 3_554 . 4_564 N Ca1 Ti1 O1 115.8224(12) 3_554 . 1_555 N Ca1 Ti1 O1 64.1776(12) 3_554 . 4_564 N Ca1 Ti1 O2 134.0040(9) 3_554 . 1_455 N Ca1 Ti1 O2 126.4258(8) 3_554 . 2_555 N Ca1 Ti1 O2 45.9960(9) 3_554 . -1_665 N Ca1 Ti1 O2 53.5742(8) 3_554 . -2_565 N Ca1 Ti1 Nd1 180.0 4_564 . 1_555 N Ca1 Ti1 Nd1 108.6741(8) 4_564 . 2_455 N Ca1 Ti1 Nd1 71.3259(8) 4_564 . 3_554 N Ca1 Ti1 Nd1 0.0 4_564 . 4_564 N Ca1 Ti1 O1 128.3291(8) 4_564 . 1_555 N Ca1 Ti1 O1 51.6709(8) 4_564 . 4_564 N Ca1 Ti1 O2 124.4038(8) 4_564 . 1_455 N Ca1 Ti1 O2 56.5973(11) 4_564 . 2_555 N Ca1 Ti1 O2 55.5962(8) 4_564 . -1_665 N Ca1 Ti1 O2 123.4027(11) 4_564 . -2_565 N Nd1 Ti1 Nd1 71.3259(8) 1_555 . 2_455 N Nd1 Ti1 Nd1 108.6741(8) 1_555 . 3_554 N Nd1 Ti1 Nd1 180.0 1_555 . 4_564 N Nd1 Ti1 O1 51.6709(8) 1_555 . 1_555 N Nd1 Ti1 O1 128.3291(8) 1_555 . 4_564 N Nd1 Ti1 O2 55.5962(8) 1_555 . 1_455 N Nd1 Ti1 O2 123.4027(11) 1_555 . 2_555 N Nd1 Ti1 O2 124.4038(8) 1_555 . -1_665 N Nd1 Ti1 O2 56.5973(11) 1_555 . -2_565 N Nd1 Ti1 Nd1 180.0 2_455 . 3_554 N Nd1 Ti1 Nd1 108.6741(8) 2_455 . 4_564 N Nd1 Ti1 O1 64.1776(12) 2_455 . 1_555 N Nd1 Ti1 O1 115.8224(12) 2_455 . 4_564 N Nd1 Ti1 O2 45.9960(9) 2_455 . 1_455 N Nd1 Ti1 O2 53.5742(8) 2_455 . 2_555 N Nd1 Ti1 O2 134.0040(9) 2_455 . -1_665 N Nd1 Ti1 O2 126.4258(8) 2_455 . -2_565 N Nd1 Ti1 Nd1 71.3259(8) 3_554 . 4_564 N Nd1 Ti1 O1 115.8224(12) 3_554 . 1_555 N Nd1 Ti1 O1 64.1776(12) 3_554 . 4_564 N Nd1 Ti1 O2 134.0040(9) 3_554 . 1_455 N Nd1 Ti1 O2 126.4258(8) 3_554 . 2_555 N Nd1 Ti1 O2 45.9960(9) 3_554 . -1_665 N Nd1 Ti1 O2 53.5742(8) 3_554 . -2_565 N Nd1 Ti1 O1 128.3291(8) 4_564 . 1_555 N Nd1 Ti1 O1 51.6709(8) 4_564 . 4_564 N Nd1 Ti1 O2 124.4038(8) 4_564 . 1_455 N Nd1 Ti1 O2 56.5973(11) 4_564 . 2_555 N Nd1 Ti1 O2 55.5962(8) 4_564 . -1_665 N Nd1 Ti1 O2 123.4027(11) 4_564 . -2_565 N O1 Ti1 O1 180.0 1_555 . 4_564 N O1 Ti1 O2 88.6357(5) 1_555 . 1_455 N O1 Ti1 O2 89.8035(4) 1_555 . 2_555 N O1 Ti1 O2 91.3643(5) 1_555 . -1_665 N O1 Ti1 O2 90.1965(4) 1_555 . -2_565 N O1 Ti1 O2 91.3643(5) 4_564 . 1_455 N O1 Ti1 O2 90.1965(4) 4_564 . 2_555 N O1 Ti1 O2 88.6357(5) 4_564 . -1_665 N O1 Ti1 O2 89.8035(4) 4_564 . -2_565 N O2 Ti1 O2 89.3433(18) 1_455 . 2_555 N O2 Ti1 O2 180.0 1_455 . -1_665 N O2 Ti1 O2 90.6568(18) 1_455 . -2_565 N O2 Ti1 O2 90.6568(18) 2_555 . -1_665 N O2 Ti1 O2 180.0 2_555 . -2_565 N O2 Ti1 O2 89.3433(18) -1_665 . -2_565 N Ca1 Al1 Ca1 71.3259(8) 1_555 . 2_455 N Ca1 Al1 Ca1 73.1401(8) 1_555 . 2_555 N Ca1 Al1 Ca1 106.8599(8) 1_555 . 3_454 N Ca1 Al1 Ca1 108.6741(8) 1_555 . 3_554 N Ca1 Al1 Ca1 180.0 1_555 . 4_564 N Ca1 Al1 Nd1 0.0 1_555 . 1_555 N Ca1 Al1 Nd1 180.0 1_555 . 4_564 N Ca1 Al1 O1 51.6709(8) 1_555 . 1_555 N Ca1 Al1 O1 128.3291(8) 1_555 . 4_564 N Ca1 Al1 O2 55.5962(8) 1_555 . 1_455 N Ca1 Al1 O2 123.4027(11) 1_555 . 2_555 N Ca1 Al1 O2 124.4038(8) 1_555 . -1_665 N Ca1 Al1 O2 56.5973(11) 1_555 . -2_565 N Ca1 Al1 Ca1 109.0577(17) 2_455 . 2_555 N Ca1 Al1 Ca1 70.9423(17) 2_455 . 3_454 N Ca1 Al1 Ca1 180.0 2_455 . 3_554 N Ca1 Al1 Ca1 108.6741(8) 2_455 . 4_564 N Ca1 Al1 Nd1 71.3259(8) 2_455 . 1_555 N Ca1 Al1 Nd1 108.6741(8) 2_455 . 4_564 N Ca1 Al1 O1 64.1776(12) 2_455 . 1_555 N Ca1 Al1 O1 115.8224(12) 2_455 . 4_564 N Ca1 Al1 O2 45.9960(9) 2_455 . 1_455 N Ca1 Al1 O2 53.5742(8) 2_455 . 2_555 N Ca1 Al1 O2 134.0040(9) 2_455 . -1_665 N Ca1 Al1 O2 126.4258(8) 2_455 . -2_565 N Ca1 Al1 Ca1 180.0 2_555 . 3_454 N Ca1 Al1 Ca1 70.9423(17) 2_555 . 3_554 N Ca1 Al1 Ca1 106.8599(8) 2_555 . 4_564 N Ca1 Al1 Nd1 73.1401(8) 2_555 . 1_555 N Ca1 Al1 Nd1 106.8599(8) 2_555 . 4_564 N Ca1 Al1 O1 45.5765(6) 2_555 . 1_555 N Ca1 Al1 O1 134.4235(6) 2_555 . 4_564 N Ca1 Al1 O2 127.1411(11) 2_555 . 1_455 N Ca1 Al1 O2 110.9798(10) 2_555 . 2_555 N Ca1 Al1 O2 52.8589(11) 2_555 . -1_665 N Ca1 Al1 O2 69.0202(10) 2_555 . -2_565 N Ca1 Al1 Ca1 109.0577(17) 3_454 . 3_554 N Ca1 Al1 Ca1 73.1401(8) 3_454 . 4_564 N Ca1 Al1 Nd1 106.8599(8) 3_454 . 1_555 N Ca1 Al1 Nd1 73.1401(8) 3_454 . 4_564 N Ca1 Al1 O1 134.4235(6) 3_454 . 1_555 N Ca1 Al1 O1 45.5765(6) 3_454 . 4_564 N Ca1 Al1 O2 52.8589(11) 3_454 . 1_455 N Ca1 Al1 O2 69.0202(10) 3_454 . 2_555 N Ca1 Al1 O2 127.1411(11) 3_454 . -1_665 N Ca1 Al1 O2 110.9798(10) 3_454 . -2_565 N Ca1 Al1 Ca1 71.3259(8) 3_554 . 4_564 N Ca1 Al1 Nd1 108.6741(8) 3_554 . 1_555 N Ca1 Al1 Nd1 71.3259(8) 3_554 . 4_564 N Ca1 Al1 O1 115.8224(12) 3_554 . 1_555 N Ca1 Al1 O1 64.1776(12) 3_554 . 4_564 N Ca1 Al1 O2 134.0040(9) 3_554 . 1_455 N Ca1 Al1 O2 126.4258(8) 3_554 . 2_555 N Ca1 Al1 O2 45.9960(9) 3_554 . -1_665 N Ca1 Al1 O2 53.5742(8) 3_554 . -2_565 N Ca1 Al1 Nd1 180.0 4_564 . 1_555 N Ca1 Al1 Nd1 0.0 4_564 . 4_564 N Ca1 Al1 O1 128.3291(8) 4_564 . 1_555 N Ca1 Al1 O1 51.6709(8) 4_564 . 4_564 N Ca1 Al1 O2 124.4038(8) 4_564 . 1_455 N Ca1 Al1 O2 56.5973(11) 4_564 . 2_555 N Ca1 Al1 O2 55.5962(8) 4_564 . -1_665 N Ca1 Al1 O2 123.4027(11) 4_564 . -2_565 N Nd1 Al1 Nd1 180.0 1_555 . 4_564 N Nd1 Al1 O1 51.6709(8) 1_555 . 1_555 N Nd1 Al1 O1 128.3291(8) 1_555 . 4_564 N Nd1 Al1 O2 55.5962(8) 1_555 . 1_455 N Nd1 Al1 O2 123.4027(11) 1_555 . 2_555 N Nd1 Al1 O2 124.4038(8) 1_555 . -1_665 N Nd1 Al1 O2 56.5973(11) 1_555 . -2_565 N Nd1 Al1 O1 128.3291(8) 4_564 . 1_555 N Nd1 Al1 O1 51.6709(8) 4_564 . 4_564 N Nd1 Al1 O2 124.4038(8) 4_564 . 1_455 N Nd1 Al1 O2 56.5973(11) 4_564 . 2_555 N Nd1 Al1 O2 55.5962(8) 4_564 . -1_665 N Nd1 Al1 O2 123.4027(11) 4_564 . -2_565 N O1 Al1 O1 180.0 1_555 . 4_564 N O1 Al1 O2 88.6357(5) 1_555 . 1_455 N O1 Al1 O2 89.8035(4) 1_555 . 2_555 N O1 Al1 O2 91.3643(5) 1_555 . -1_665 N O1 Al1 O2 90.1965(4) 1_555 . -2_565 N O1 Al1 O2 91.3643(5) 4_564 . 1_455 N O1 Al1 O2 90.1965(4) 4_564 . 2_555 N O1 Al1 O2 88.6357(5) 4_564 . -1_665 N O1 Al1 O2 89.8035(4) 4_564 . -2_565 N O2 Al1 O2 89.3433(18) 1_455 . 2_555 N O2 Al1 O2 180.0 1_455 . -1_665 N O2 Al1 O2 90.6568(18) 1_455 . -2_565 N O2 Al1 O2 90.6568(18) 2_555 . -1_665 N O2 Al1 O2 180.0 2_555 . -2_565 N O2 Al1 O2 89.3433(18) -1_665 . -2_565 N Ca1 O1 Ca1 104.55700(10) 1_555 . 2_555 N Ca1 O1 Nd1 0.0 1_555 . 1_555 N Ca1 O1 Nd1 104.55700(10) 1_555 . 2_555 N Ca1 O1 Ti1 90.77940(10) 1_555 . 1_555 N Ca1 O1 Ti1 90.77940(10) 1_555 . 4_565 N Ca1 O1 Al1 90.77940(10) 1_555 . 1_555 N Ca1 O1 Al1 90.77940(10) 1_555 . 4_565 N Ca1 O1 Nd1 104.55700(10) 2_555 . 1_555 N Ca1 O1 Nd1 0.0 2_555 . 2_555 N Ca1 O1 Ti1 99.50570(30) 2_555 . 1_555 N Ca1 O1 Ti1 99.50570(30) 2_555 . 4_565 N Ca1 O1 Al1 99.50570(30) 2_555 . 1_555 N Ca1 O1 Al1 99.50570(30) 2_555 . 4_565 N Nd1 O1 Nd1 104.55700(10) 1_555 . 2_555 N Nd1 O1 Ti1 90.77940(10) 1_555 . 1_555 N Nd1 O1 Ti1 90.77940(10) 1_555 . 4_565 N Nd1 O1 Al1 90.77940(10) 1_555 . 1_555 N Nd1 O1 Al1 90.77940(10) 1_555 . 4_565 N Nd1 O1 Ti1 99.50570(30) 2_555 . 1_555 N Nd1 O1 Ti1 99.50570(30) 2_555 . 4_565 N Nd1 O1 Al1 99.50570(30) 2_555 . 1_555 N Nd1 O1 Al1 99.50570(30) 2_555 . 4_565 N Ti1 O1 Ti1 159.8794(6) 1_555 . 4_565 N Ti1 O1 Al1 0.0 1_555 . 1_555 N Ti1 O1 Al1 159.8794(6) 1_555 . 4_565 N Ti1 O1 Al1 159.8794(6) 4_565 . 1_555 N Ti1 O1 Al1 0.0 4_565 . 4_565 N Al1 O1 Al1 159.8794(6) 1_555 . 4_565 N Ca1 O2 Ca1 97.3592(15) 1_655 . 2_555 N Ca1 O2 Ca1 163.61909(10) 1_655 . 3_554 N Ca1 O2 Nd1 0.0 1_655 . 1_655 N Ca1 O2 Nd1 97.3592(15) 1_655 . 2_555 N Ca1 O2 Nd1 163.61909(10) 1_655 . 3_554 N Ca1 O2 Ti1 86.8761(15) 1_655 . 1_655 N Ca1 O2 Ti1 89.4550(15) 1_655 . 2_545 N Ca1 O2 Al1 86.8761(15) 1_655 . 1_655 N Ca1 O2 Al1 89.4550(15) 1_655 . 2_545 N Ca1 O2 Ca1 99.0019(15) 2_555 . 3_554 N Ca1 O2 Nd1 97.3592(15) 2_555 . 1_655 N Ca1 O2 Nd1 0.0 2_555 . 2_555 N Ca1 O2 Nd1 99.0019(15) 2_555 . 3_554 N Ca1 O2 Ti1 97.9645(13) 2_555 . 1_655 N Ca1 O2 Ti1 105.5545(13) 2_555 . 2_545 N Ca1 O2 Al1 97.9645(13) 2_555 . 1_655 N Ca1 O2 Al1 105.5545(13) 2_555 . 2_545 N Ca1 O2 Nd1 163.61909(10) 3_554 . 1_655 N Ca1 O2 Nd1 99.0019(15) 3_554 . 2_555 N Ca1 O2 Nd1 0.0 3_554 . 3_554 N Ca1 O2 Ti1 91.6448(12) 3_554 . 1_655 N Ca1 O2 Ti1 85.4052(11) 3_554 . 2_545 N Ca1 O2 Al1 91.6448(12) 3_554 . 1_655 N Ca1 O2 Al1 85.4052(11) 3_554 . 2_545 N Nd1 O2 Nd1 97.3592(15) 1_655 . 2_555 N Nd1 O2 Nd1 163.61909(10) 1_655 . 3_554 N Nd1 O2 Ti1 86.8761(15) 1_655 . 1_655 N Nd1 O2 Ti1 89.4550(15) 1_655 . 2_545 N Nd1 O2 Al1 86.8761(15) 1_655 . 1_655 N Nd1 O2 Al1 89.4550(15) 1_655 . 2_545 N Nd1 O2 Nd1 99.0019(15) 2_555 . 3_554 N Nd1 O2 Ti1 97.9645(13) 2_555 . 1_655 N Nd1 O2 Ti1 105.5545(13) 2_555 . 2_545 N Nd1 O2 Al1 97.9645(13) 2_555 . 1_655 N Nd1 O2 Al1 105.5545(13) 2_555 . 2_545 N Nd1 O2 Ti1 91.6448(12) 3_554 . 1_655 N Nd1 O2 Ti1 85.4052(11) 3_554 . 2_545 N Nd1 O2 Al1 91.6448(12) 3_554 . 1_655 N Nd1 O2 Al1 85.4052(11) 3_554 . 2_545 N Ti1 O2 Ti1 156.47211(30) 1_655 . 2_545 N Ti1 O2 Al1 0.0 1_655 . 1_655 N Ti1 O2 Al1 156.47211(30) 1_655 . 2_545 N Ti1 O2 Al1 156.47211(30) 2_545 . 1_655 N Ti1 O2 Al1 0.0 2_545 . 2_545 N Al1 O2 Al1 156.47211(30) 1_655 . 2_545 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+2 3.6 0.000 0.000 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370 25.9905 -14.875 International_Tables_Vol_C Nd+3 0.4 0.000 0.000 21.9610 2.52722 19.9339 0.19924 12.1200 14.1783 1.51031 30.8717 1.47588 International_Tables_Vol_C Ti+4 3.6 0.000 0.000 19.5114 0.17885 8.23473 6.67018 2.01341 -0.2926 1.52080 12.9464 -13.280 International_Tables_Vol_C Al+3 0.4 0.000 0.000 4.17448 1.93816 3.38760 4.14553 1.20296 0.22875 0.52814 8.28524 0.70679 International_Tables_Vol_C O-2 12.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 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 1.540500 1.000 K\a~1~ 1 1.544300 0.500 K\a~2~ 2 _pd_proc_ls_prof_R_factor 0.0792 _pd_proc_ls_prof_wR_factor 0.1077 _pd_proc_ls_prof_wR_expected 0.0786 _refine_ls_R_Fsqd_factor 0.05602 _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 76.9442 2: 75.9518 3: 79.1857 4: 65.6174 5: 44.7277 6: 55.0793 7: 45.3498 8: 53.3370 9: 52.7280 10: 34.0313 11: 46.3217 12: 41.5299 13: 38.3060 14: 33.5712 15: 33.4263 16: 32.5724 17: 29.0375 18: 37.7833 19: 31.6564 20: 31.8368 ; _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 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) = 0.000 #2(GV) = 17.092 #3(GW) = -2.156 #4(LX) = 1.353 #5(LY) = 11.344 #6(trns) = 1.007 #7(asym) = 5.6181 #8(shft) = 0.1137 #9(GP) = 0.000 #10(stec)= 0.52 #11(ptec)= -1.26 #12(sfec)= 0.00 #13(L11) = 0.026 #14(L22) = 0.023 #15(L33) = 0.001 #16(L12) = -0.010 #17(L13) = 0.005 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0000 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00001 _pd_proc_info_datetime 2015-01-09T12:41:06 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 21.0 _pd_meas_2theta_range_max 86.6 _pd_meas_2theta_range_inc 0.05 _pd_proc_2theta_range_min 21.0 _pd_proc_2theta_range_max 86.6 _pd_proc_2theta_range_inc 0.05 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 60.0 0.01667 76.94420 77.22816 72.0 0.01389 76.92982 77.20737 79.0 0.01266 76.91544 77.18857 94.0 0.01064 76.90105 77.17147 84.0 0.01190 76.88667 77.15584 77.0 0.01299 76.87228 77.14150 68.0 0.01471 76.85790 77.12837 72.0 0.01389 76.84352 77.11635 75.0 0.01333 76.82914 77.10538 78.0 0.01282 76.81476 77.17693 68.0 0.01471 76.80037 77.20911 68.0 0.01471 76.78599 77.20235 70.0 0.01429 76.77161 77.19671 93.0 0.01075 76.75723 77.19225 79.0 0.01266 76.74284 77.18907 74.0 0.01351 76.72846 77.18725 84.0 0.01190 76.71407 77.18695 82.0 0.01220 76.69969 77.18836 67.0 0.01493 76.68531 77.19169 74.0 0.01351 76.67093 77.19721 82.0 0.01220 76.65655 77.20523 92.0 0.01087 76.64217 77.21619 78.0 0.01282 76.62778 77.23055 74.0 0.01351 76.61340 77.24898 61.0 0.01639 76.59901 77.27225 91.0 0.01099 76.58463 77.30138 76.0 0.01316 76.57025 77.33766 80.0 0.01250 76.55587 77.38280 80.0 0.01250 76.54149 77.43904 72.0 0.01389 76.52710 77.50934 84.0 0.01190 76.51272 77.59791 70.0 0.01429 76.49834 77.71158 73.0 0.01370 76.48396 77.85657 91.0 0.01099 76.46957 78.04677 83.0 0.01205 76.45519 78.30002 77.0 0.01299 76.44080 78.64707 68.0 0.01471 76.42642 79.13886 87.0 0.01149 76.41204 79.86710 83.0 0.01205 76.39766 81.01213 100.0 0.01000 76.38328 82.97505 111.0 0.00901 76.36890 86.83348 107.0 0.00935 76.35451 96.99032 140.0 0.00714 76.34013 137.95126 248.0 0.00403 76.32574 227.87607 477.0 0.002096 76.31136 328.27786 497.0 0.002012 76.29698 328.85886 267.0 0.00375 76.28260 200.90608 136.0 0.00735 76.26821 111.54530 88.0 0.01136 76.25383 90.37489 73.0 0.01370 76.23945 84.51663 78.0 0.01282 76.22507 81.79134 71.0 0.01408 76.21069 80.27934 76.0 0.01316 76.19630 79.34631 66.0 0.01515 76.18192 78.72713 81.0 0.01235 76.16753 78.29372 76.0 0.01316 76.15315 77.97772 79.0 0.01266 76.13877 77.74062 76.0 0.01316 76.12439 77.55704 93.0 0.01075 76.11001 77.41159 80.0 0.01250 76.09563 77.29462 78.0 0.01282 76.08124 77.20022 72.0 0.01389 76.06686 77.12132 67.0 0.01493 76.05247 77.05610 70.0 0.01429 76.03809 77.00080 72.0 0.01389 76.02371 76.95415 62.0 0.01613 76.00933 76.91471 73.0 0.01370 75.99495 76.88141 79.0 0.01266 75.98056 76.85346 80.0 0.01250 75.96618 76.83025 85.0 0.01176 75.95180 76.81140 95.0 0.01053 75.99866 76.85777 65.0 0.01538 76.04553 76.90797 69.0 0.01449 76.09240 76.96196 62.0 0.01613 76.13927 77.01971 80.0 0.01250 76.18614 77.08135 81.0 0.01235 76.23301 77.14705 75.0 0.01333 76.27988 77.21716 95.0 0.01053 76.32674 77.29214 91.0 0.01099 76.37361 77.37258 85.0 0.01176 76.42048 77.45926 67.0 0.01493 76.46735 77.55322 78.0 0.01282 76.51421 77.65581 79.0 0.01266 76.56108 77.76875 83.0 0.01205 76.60795 77.89434 94.0 0.01064 76.65482 78.03570 71.0 0.01408 76.70169 78.19693 91.0 0.01099 76.74856 78.38373 77.0 0.01299 76.79543 78.60416 64.0 0.01563 76.84229 78.86967 70.0 0.01429 76.88916 79.19740 84.0 0.01190 76.93603 79.61340 92.0 0.01087 76.98289 80.15955 83.0 0.01205 77.02976 80.90594 76.0 0.01316 77.07663 81.97855 72.0 0.01389 77.12350 83.62321 103.0 0.00971 77.17037 86.37955 85.0 0.01176 77.21724 91.65897 117.0 0.00855 77.26411 104.92957 140.0 0.00714 77.31097 159.17197 275.0 0.00364 77.35784 288.86679 446.0 0.002242 77.40471 424.48624 398.0 0.002513 77.45158 340.13794 221.0 0.00452 77.49844 216.67969 124.0 0.00806 77.54531 117.74409 89.0 0.01124 77.59219 95.91435 96.0 0.01042 77.63905 88.69218 77.0 0.01299 77.68592 85.24063 81.0 0.01235 77.73279 83.32063 76.0 0.01316 77.77966 82.14828 85.0 0.01176 77.82652 81.38765 86.0 0.01163 77.87339 80.87120 73.0 0.01370 77.92026 80.51098 77.0 0.01299 77.96712 80.25418 74.0 0.01351 78.01399 80.06941 79.0 0.01266 78.06087 79.93620 79.0 0.01266 78.10773 79.84098 79.0 0.01266 78.15460 79.77434 77.0 0.01299 78.20147 79.72966 77.0 0.01299 78.24834 79.70217 89.0 0.01124 78.29520 79.68835 80.0 0.01250 78.34207 79.68554 89.0 0.01124 78.38894 79.69173 91.0 0.01099 78.43581 79.70536 90.0 0.01111 78.48267 79.72521 88.0 0.01136 78.52955 79.75030 66.0 0.01515 78.57642 79.77988 61.0 0.01639 78.62328 79.81337 72.0 0.01389 78.67015 79.85019 79.0 0.01266 78.71702 79.89257 78.0 0.01282 78.76389 79.93501 71.0 0.01408 78.81075 79.98106 84.0 0.01190 78.85762 80.02796 72.0 0.01389 78.90449 80.07677 76.0 0.01316 78.95135 80.12733 74.0 0.01351 78.99823 80.17952 82.0 0.01220 79.04510 80.24046 84.0 0.01190 79.09196 80.29562 89.0 0.01124 79.13883 80.35573 71.0 0.01408 79.18570 80.41354 75.0 0.01333 78.98906 80.22910 80.0 0.01250 78.79242 80.04581 82.0 0.01220 78.59578 79.86372 70.0 0.01429 78.39913 79.68272 82.0 0.01220 78.20249 79.50282 74.0 0.01351 78.00584 79.32404 83.0 0.01205 77.80920 79.15427 67.0 0.01493 77.61256 78.97772 85.0 0.01176 77.41592 78.80624 64.0 0.01563 77.21928 78.63195 66.0 0.01515 77.02264 78.45877 68.0 0.01471 76.82600 78.28673 83.0 0.01205 76.62936 78.11582 76.0 0.01316 76.43271 77.94609 89.0 0.01124 76.23607 77.77761 70.0 0.01429 76.03943 77.61038 96.0 0.01042 75.84279 77.44440 87.0 0.01149 75.64615 77.27977 78.0 0.01282 75.44950 77.11649 74.0 0.01351 75.25286 76.95462 67.0 0.01493 75.05621 76.79425 65.0 0.01538 74.85957 76.63538 79.0 0.01266 74.66294 76.47814 79.0 0.01266 74.46629 76.32253 71.0 0.01408 74.26965 76.16866 92.0 0.01087 74.07301 76.01661 78.0 0.01282 73.87637 75.86646 84.0 0.01190 73.67973 75.71831 85.0 0.01176 73.48308 75.57223 111.0 0.00901 73.28645 75.42834 103.0 0.00971 73.08980 75.28678 87.0 0.01149 72.89316 75.14763 86.0 0.01163 72.69652 75.01105 74.0 0.01351 72.49987 74.87714 91.0 0.01099 72.30323 74.74615 68.0 0.01471 72.10658 74.61813 82.0 0.01220 71.90995 74.49331 89.0 0.01124 71.71331 74.37189 87.0 0.01149 71.51666 74.25404 77.0 0.01299 71.32002 74.14001 104.0 0.00962 71.12337 74.03001 88.0 0.01136 70.92673 73.92434 109.0 0.00917 70.73009 73.82327 93.0 0.01075 70.53345 73.72710 115.0 0.00870 70.33681 73.63614 80.0 0.01250 70.14017 73.55077 98.0 0.01020 69.94353 73.47146 69.0 0.01449 69.74689 73.39849 69.0 0.01449 69.55024 73.33244 68.0 0.01471 69.35360 73.27381 76.0 0.01316 69.15695 73.22312 83.0 0.01205 68.96032 73.18105 75.0 0.01333 68.76368 73.14825 78.0 0.01282 68.56703 73.12547 72.0 0.01389 68.37039 73.11358 67.0 0.01493 68.17374 73.11341 63.0 0.01587 67.97710 73.12607 72.0 0.01389 67.78046 73.15269 65.0 0.01538 67.58382 73.19448 80.0 0.01250 67.38718 73.25290 72.0 0.01389 67.19054 73.33269 71.0 0.01408 66.99390 73.42930 56.0 0.01786 66.79726 73.54945 86.0 0.01163 66.60061 73.69222 79.0 0.01266 66.40397 73.86269 82.0 0.01220 66.20733 74.06190 96.0 0.01042 66.01069 74.29453 64.0 0.01563 65.81405 74.56345 69.0 0.01449 65.61740 74.87349 82.0 0.01220 65.31466 75.12355 76.0 0.01316 65.01190 75.42544 80.0 0.01250 64.70916 75.78601 62.0 0.01613 64.40641 76.21311 75.0 0.01333 64.10365 76.71601 87.0 0.01149 63.80091 77.30564 67.0 0.01493 63.49815 77.99505 68.0 0.01471 63.19541 78.79983 79.0 0.01266 62.89267 79.73872 90.0 0.01111 62.58991 80.83455 76.0 0.01316 62.28716 82.11517 91.0 0.01099 61.98441 83.61514 70.0 0.01429 61.68166 85.37745 90.0 0.01111 61.37892 87.45637 87.0 0.01149 61.07618 89.92123 91.0 0.01099 60.77341 92.86167 89.0 0.01124 60.47066 96.39581 107.0 0.00935 60.16792 100.68141 103.0 0.00971 59.86517 105.93407 95.0 0.01053 59.56243 112.45509 100.0 0.01000 59.25966 120.67751 126.0 0.00794 58.95692 131.24500 151.0 0.00662 58.65417 145.15390 170.0 0.00588 58.35143 164.02892 202.0 0.00495 58.04868 190.70222 238.0 0.00420 57.74591 230.58171 340.0 0.002941 57.44317 295.45831 456.0 0.002193 57.14042 418.80576 769.0 0.001300 56.83768 749.22656 1651.0 0.000606 56.53493 1702.11731 3122.0 0.0003203 56.23217 2959.05713 3095.0 0.0003231 55.92942 3032.15942 3860.0 0.0002591 55.62668 3885.32520 7220.0 0.0001385 55.32393 7739.15869 10926.0 0.0000915 55.02119 11105.84180 7794.0 0.0001283 54.71842 8147.45508 6490.0 0.0001541 54.41568 6504.91895 3721.0 0.0002687 54.11293 3817.04858 2156.0 0.000464 53.81018 2241.37305 1289.0 0.000776 53.50744 1334.38599 530.0 0.001887 53.20467 620.31891 312.0 0.003205 52.90193 382.15350 269.0 0.00372 52.59918 279.00235 188.0 0.00532 52.29644 220.07471 142.0 0.00704 51.99369 182.27518 140.0 0.00714 51.69093 156.24428 120.0 0.00833 51.38818 137.39693 111.0 0.00901 51.08544 123.22720 103.0 0.00971 50.78269 112.25426 82.0 0.01220 50.47995 103.55029 74.0 0.01351 50.17718 96.50668 93.0 0.01075 49.87444 90.70915 81.0 0.01235 49.57169 85.86707 83.0 0.01205 49.26895 81.77140 78.0 0.01282 48.96620 78.26848 79.0 0.01266 48.66343 75.24500 70.0 0.01429 48.36069 72.61086 57.0 0.01754 48.05795 70.30173 76.0 0.01316 47.75520 68.26485 70.0 0.01429 47.45245 66.46185 51.0 0.01961 47.14969 64.86352 63.0 0.01587 46.84694 63.44961 79.0 0.01266 46.54420 62.20888 62.0 0.01613 46.24145 61.14073 53.0 0.01887 45.93871 60.25984 65.0 0.01538 45.63594 59.60671 64.0 0.01563 45.33319 59.27302 71.0 0.01408 45.03045 59.46825 56.0 0.01786 44.72771 60.73206 64.0 0.01563 44.87772 65.58346 85.0 0.01176 45.02775 83.66756 140.0 0.00714 45.17777 126.39214 179.0 0.00559 45.32779 180.11569 159.0 0.00629 45.47781 135.73756 103.0 0.00971 45.62783 115.77923 72.0 0.01389 45.77786 75.20030 72.0 0.01389 45.92789 61.64591 63.0 0.01587 46.07791 57.66236 67.0 0.01493 46.22793 55.79765 55.0 0.01818 46.37795 54.73583 75.0 0.01333 46.52798 54.06648 57.0 0.01754 46.67800 53.61639 60.0 0.01667 46.82802 53.30132 68.0 0.01471 46.97804 53.07595 67.0 0.01493 47.12806 52.91388 60.0 0.01667 47.27810 52.79751 78.0 0.01282 47.42812 52.71840 58.0 0.01724 47.57814 52.67079 53.0 0.01887 47.72816 52.64650 64.0 0.01563 47.87818 52.64408 56.0 0.01786 48.02821 52.68177 56.0 0.01786 48.17823 52.71493 59.0 0.01695 48.32825 52.77514 73.0 0.01370 48.47828 52.84032 44.0 0.02273 48.62830 52.92115 52.0 0.01923 48.77833 53.01818 55.0 0.01818 48.92835 53.13241 53.0 0.01887 49.07837 53.26561 44.0 0.02273 49.22839 53.42043 61.0 0.01639 49.37841 53.60074 47.0 0.02128 49.52844 53.81226 49.0 0.02041 49.67847 54.06336 63.0 0.01587 49.82849 54.36659 53.0 0.01887 49.97851 54.74165 64.0 0.01563 50.12853 55.21965 62.0 0.01613 50.27856 55.85443 56.0 0.01786 50.42858 56.74385 99.0 0.01010 50.57860 58.08556 70.0 0.01429 50.72862 60.33727 77.0 0.01299 50.87864 64.97183 89.0 0.01124 51.02868 79.23001 110.0 0.00909 51.17870 119.54170 176.0 0.00568 51.32872 177.41362 171.0 0.00585 51.47874 148.20300 156.0 0.00641 51.62876 141.53975 141.0 0.00709 51.77879 136.70845 207.0 0.00483 51.92881 180.20116 201.0 0.00498 52.07883 180.17500 142.0 0.00704 52.22886 142.30566 124.0 0.00806 52.37888 110.49307 79.0 0.01266 52.52891 75.21136 52.0 0.01923 52.67893 65.10443 73.0 0.01370 52.82895 61.65348 60.0 0.01667 52.97897 59.96153 50.0 0.02000 53.12899 59.02550 63.0 0.01587 53.27902 58.48076 45.0 0.02222 53.42905 58.16629 48.0 0.02083 53.57907 57.99939 60.0 0.01667 53.72909 57.93206 74.0 0.01351 53.87911 57.93712 48.0 0.02083 54.02914 57.99814 52.0 0.01923 54.17916 58.10570 73.0 0.01370 54.32918 58.25288 61.0 0.01639 54.47920 58.43754 54.0 0.01852 54.62922 58.66022 53.0 0.01887 54.77925 58.92090 59.0 0.01695 54.92928 59.22454 60.0 0.01667 55.07930 59.57817 52.0 0.01923 54.93830 59.70024 50.0 0.02000 54.79729 59.89693 62.0 0.01613 54.65628 60.19006 54.0 0.01852 54.51527 60.61240 70.0 0.01429 54.37427 61.21465 65.0 0.01538 54.23326 62.07892 57.0 0.01754 54.09225 63.34742 66.0 0.01515 53.95124 65.28703 82.0 0.01220 53.81023 68.47583 86.0 0.01163 53.66923 74.65043 113.0 0.00885 53.52822 91.90859 173.0 0.00578 53.38722 138.35922 251.0 0.00398 53.24620 196.63258 233.0 0.00429 53.10520 185.60382 338.0 0.002959 52.96420 274.08148 523.0 0.001912 52.82319 500.22229 706.0 0.001416 52.68218 669.72412 477.0 0.002096 52.54117 485.11993 379.0 0.002639 52.40016 394.20779 247.0 0.00405 52.25916 205.15820 104.0 0.00962 52.11815 110.36905 95.0 0.01053 51.97715 84.21152 66.0 0.01515 51.83613 73.73537 72.0 0.01389 51.69513 68.11308 68.0 0.01471 51.55412 64.71317 53.0 0.01887 51.41312 62.50205 46.0 0.02174 51.27211 60.99556 57.0 0.01754 51.13110 59.94230 61.0 0.01639 50.99009 59.20136 55.0 0.01818 50.84909 58.69095 53.0 0.01887 50.70808 58.36281 61.0 0.01639 50.56707 58.18968 61.0 0.01639 50.42606 58.15897 57.0 0.01754 50.28505 58.26966 53.0 0.01887 50.14405 58.53140 48.0 0.02083 50.00304 58.96570 64.0 0.01563 49.86204 59.60885 62.0 0.01613 49.72102 60.51807 63.0 0.01587 49.58002 61.78260 68.0 0.01471 49.43901 63.54392 52.0 0.01923 49.29801 66.03477 80.0 0.01250 49.15700 69.65907 69.0 0.01449 49.01599 75.17103 101.0 0.00990 48.87498 84.12705 98.0 0.01020 48.73397 100.25242 133.0 0.00752 48.59297 136.60126 254.0 0.00394 48.45197 262.36551 580.0 0.001724 48.31095 630.36053 811.0 0.001233 48.16994 970.66528 533.0 0.001876 48.02894 647.54779 513.0 0.001949 47.88794 616.29181 353.0 0.002833 47.74693 406.97778 416.0 0.002404 47.60592 507.50018 792.0 0.001263 47.46491 868.73492 574.0 0.001742 47.32390 708.44922 441.0 0.002268 47.18290 554.78650 371.0 0.002695 47.04189 384.94666 171.0 0.00585 46.90088 172.91389 92.0 0.01087 46.75987 108.48855 68.0 0.01471 46.61887 86.32847 48.0 0.02083 46.47786 74.92709 59.0 0.01695 46.33686 68.05184 60.0 0.01667 46.19584 63.51654 63.0 0.01587 46.05484 60.32983 58.0 0.01724 45.91383 57.98313 59.0 0.01695 45.77283 56.19146 47.0 0.02128 45.63182 54.78400 67.0 0.01493 45.49081 53.65313 47.0 0.02128 45.34980 52.72824 59.0 0.01695 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31.83400 63.97302 57.0 0.01754 31.74520 56.17115 44.0 0.02273 31.65641 48.63054 51.0 0.01961 31.65902 47.20225 44.0 0.02273 31.66163 48.93465 39.0 0.02564 31.66424 49.53643 37.0 0.02703 31.66686 44.65210 45.0 0.02222 31.66947 39.43939 32.0 0.03125 31.67209 36.54540 43.0 0.02326 31.67470 35.24534 34.0 0.02941 31.67732 34.67268 27.0 0.0370 31.67993 34.38566 37.0 0.02703 31.68254 34.18145 36.0 0.02778 31.68516 34.09555 42.0 0.02381 31.68777 34.25555 30.0 0.03333 31.69039 34.82360 48.0 0.02083 31.69300 35.73974 37.0 0.02703 31.69562 36.02248 43.0 0.02326 31.69823 35.64140 47.0 0.02128 31.70085 35.93335 42.0 0.02381 31.70346 36.73275 74.0 0.01351 31.70608 36.76778 48.0 0.02083 31.70869 36.16580 38.0 0.02632 31.71130 35.41211 46.0 0.02174 31.71392 35.23164 38.0 0.02632 31.71653 35.46917 40.0 0.02500 31.71915 35.38913 42.0 0.02381 31.72176 35.14655 31.0 0.03226 31.72438 35.08230 36.0 0.02778 31.72699 35.27208 32.0 0.03125 31.72961 35.70144 34.0 0.02941 31.73222 36.38819 40.0 0.02500 31.73483 37.43904 52.0 0.01923 31.73745 39.14461 51.0 0.01961 31.74006 42.37792 61.0 0.01639 31.74268 49.46721 68.0 0.01471 31.74529 64.04814 92.0 0.01087 31.74791 85.27901 112.0 0.00893 31.75052 95.44223 94.0 0.01064 31.75314 96.05427 103.0 0.00971 31.75575 99.48124 101.0 0.00990 31.75837 90.88613 75.0 0.01333 31.76098 84.42826 79.0 0.01266 31.76359 84.71634 94.0 0.01064 31.76621 86.14962 84.0 0.01190 31.76882 85.28847 62.0 0.01613 31.77144 71.31854 59.0 0.01695 31.77405 56.16330 51.0 0.01961 31.77667 48.83598 39.0 0.02564 31.77928 47.72930 36.0 0.02778 31.78189 46.96679 46.0 0.02174 31.78451 42.74059 34.0 0.02941 31.78712 38.90646 26.0 0.0385 31.78974 36.74031 35.0 0.02857 31.79235 35.64163 37.0 0.02703 31.79497 35.02324 36.0 0.02778 31.79758 34.61890 36.0 0.02778 31.80020 34.33323 38.0 0.02632 31.80281 34.12611 29.0 0.03448 31.80543 33.97814 43.0 0.02326 31.80804 33.88537 33.0 0.03030 31.81066 33.86777 33.0 0.03030 31.81327 33.96920 33.0 0.03030 31.81588 34.18704 36.0 0.02778 31.81850 34.26585 33.0 0.03030 31.82111 34.08554 28.0 0.0357 31.82373 33.96371 31.0 0.03226 31.82634 33.88960 42.0 0.02381 31.82896 33.87055 35.0 0.02857 31.83157 33.88836 22.0 0.0455 31.83418 33.80040 24.0 0.0417 31.83680 33.72021 31.0 . . . _pd_meas_number_of_points 1313 _pd_proc_number_of_points 1313 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_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 o 252.578 170.245 180.00 3.82445 2.83 1 1 0 2 o 263.500 170.245 180.00 3.82445 1.46 1 1 1 1 o 218.582 211.372 180.00 3.41981 3.50 1 1 1 2 o 228.087 211.372 180.00 3.41981 1.82 0 0 2 1 o 187.321 116.689 0.00 3.81950 1.07 0 0 2 2 o 189.717 116.689 0.00 3.81950 0.54 0 2 0 1 o 11517.852 11224.332 0.00 2.71717 28.42 0 2 0 2 o 11256.660 11224.332 0.00 2.71717 13.82 2 0 0 1 o 10417.614 10669.933 0.00 2.69160 25.25 2 0 0 2 o 10192.238 10669.933 0.00 2.69160 12.30 1 1 2 1 o 10217.555 10502.089 180.00 2.70254 100.00 1 1 2 2 o 10268.158 10502.089 180.00 2.70254 49.96 0 2 1 1 o 334.006 297.884 180.00 2.56004 1.43 0 2 1 2 o 327.152 297.884 180.00 2.56004 0.70 1 2 0 1 o 384.345 333.855 180.00 2.42568 1.44 1 2 0 2 o 393.438 333.855 180.00 2.42568 0.73 2 1 0 1 o 454.678 393.274 180.00 2.41196 1.69 2 1 0 2 o 434.373 393.274 180.00 2.41196 0.80 2 1 1 1 o 577.508 540.995 0.00 2.30004 3.83 2 1 1 2 o 566.140 540.995 0.00 2.30004 1.87 1 2 1 1 o 236.395 174.042 180.00 2.31193 1.59 1 2 1 2 o 216.694 174.042 180.00 2.31193 0.73 1 0 3 1 o 1040.633 947.866 0.00 2.30181 3.47 1 0 3 2 o 968.722 947.866 0.00 2.30181 1.61 2 0 2 1 o 2672.198 3111.363 180.00 2.20018 7.79 2 0 2 2 o 2673.240 3111.363 180.00 2.20018 3.87 0 2 2 1 o 2827.599 3217.488 180.00 2.21408 8.38 0 2 2 2 o 2718.215 3217.488 180.00 2.21408 4.00 1 2 2 1 o 345.400 350.434 180.00 2.04765 1.76 1 1 3 1 o 436.103 379.556 0.00 2.11952 2.39 1 1 3 2 o 476.630 379.556 0.00 2.11952 1.30 1 2 2 2 o 341.949 350.434 180.00 2.04765 0.86 2 1 2 1 o 239.639 229.249 180.00 2.03937 1.20 2 1 2 2 o 235.122 229.249 180.00 2.03937 0.59 2 2 0 2 o 23741.871 21701.234 0.00 1.91223 25.64 2 2 0 1 o 24590.326 21701.234 0.00 1.91223 53.39 2 2 1 1 o 531.227 527.487 180.00 1.85499 2.14 2 2 1 2 o 548.563 527.487 180.00 1.85499 1.10 0 2 3 1 o 808.061 846.326 0.00 1.85799 1.63 0 2 3 2 o 864.570 846.326 0.00 1.85799 0.87 0 0 4 1 o 25584.320 23167.561 0.00 1.90975 27.70 0 0 4 2 o 25743.789 23167.561 0.00 1.90975 13.85 3 0 1 1 o 124.299 138.219 180.00 1.74685 0.22 3 0 1 2 o 194.891 138.219 180.00 1.74685 0.17 1 3 0 1 o 540.801 628.816 180.00 1.71685 0.96 1 3 0 2 o 477.574 628.816 180.00 1.71685 0.43 1 2 3 1 o 151.814 174.782 180.00 1.75632 0.54 3 1 0 1 o 74.674 89.531 180.00 1.70391 0.15 1 2 3 2 o 155.755 174.782 180.00 1.75632 0.27 3 1 0 2 o 94.217 89.531 180.00 1.70391 0.09 2 1 3 1 o 204.268 226.895 180.00 1.75109 0.71 2 1 3 2 o 201.704 226.895 180.00 1.75109 0.35 2 2 2 1 o 95.847 125.173 0.00 1.70990 0.38 2 2 2 2 o 108.918 125.173 0.00 1.70990 0.21 1 3 1 1 o 1242.319 1204.492 180.00 1.67507 3.90 1 3 1 2 o 1270.964 1204.492 180.00 1.67507 1.98 3 1 1 1 o 226.836 221.857 180.00 1.66305 0.70 1 1 4 1 o 100.126 126.838 180.00 1.70857 0.40 3 1 1 2 o 241.242 221.857 180.00 1.66305 0.37 1 1 4 2 o 105.867 126.838 180.00 1.70857 0.21 1 3 2 2 o 6436.394 6424.425 180.00 1.56593 8.70 3 1 2 1 o 8846.811 8832.933 180.00 1.55609 23.59 3 1 2 2 o 8571.295 8832.933 180.00 1.55609 11.38 1 3 2 1 o 6226.894 6424.425 180.00 1.56593 16.96 2 0 4 1 o 8690.747 8504.205 0.00 1.55753 11.62 2 0 4 2 o 8165.892 8504.205 0.00 1.55753 5.44 2 3 0 1 o 91.688 78.070 0.00 1.50281 0.11 0 2 4 1 o 8605.966 8624.534 0.00 1.56244 11.59 2 3 0 2 o 73.978 78.070 0.00 1.50281 0.04 3 2 0 1 o 220.139 209.334 0.00 1.49735 0.26 0 2 4 2 o 8860.208 8624.534 0.00 1.56244 5.92 3 2 0 2 o 264.492 209.334 0.00 1.49735 0.16 2 2 3 1 o 115.999 105.378 0.00 1.52907 0.30 2 2 3 2 o 158.357 105.378 0.00 1.52907 0.20 2 3 1 1 o 141.651 130.724 0.00 1.47454 0.32 2 3 1 2 o 150.677 130.724 0.00 1.47454 0.17 3 2 1 1 o 2.544 1.832 180.00 1.46939 0.01 3 0 3 1 o 55.756 49.079 180.00 1.46678 0.06 3 2 1 2 o 2.646 1.832 180.00 1.46939 0.00 3 0 3 2 o 95.610 49.079 180.00 1.46678 0.05 1 2 4 1 o 26.384 32.007 180.00 1.50051 0.06 2 1 4 1 o 50.030 47.592 180.00 1.49725 0.12 1 2 4 2 o 33.617 32.007 180.00 1.50051 0.04 2 1 4 2 o 60.962 47.592 180.00 1.49725 0.07 1 0 5 1 o 443.955 361.975 0.00 1.46975 0.50 1 0 5 2 o 425.506 361.975 0.00 1.46975 0.24 1 3 3 1 o 792.799 701.201 0.00 1.42351 1.68 1 3 3 2 o 632.727 701.201 0.00 1.42351 0.67 3 1 3 1 o 0.506 0.166 0.00 1.41611 0.00 3 1 3 2 o 1.252 0.166 0.00 1.41611 0.00 3 2 2 1 o 0.369 7.681 0.00 1.39406 0.00 3 2 2 2 o 4.211 7.681 0.00 1.39406 0.00 1 1 5 1 o 22.869 29.127 180.00 1.41878 0.05 2 3 2 1 o 47.306 41.128 0.00 1.39846 0.10 1 1 5 2 o 37.269 29.127 180.00 1.41878 0.04 2 3 2 2 o 33.698 41.128 0.00 1.39846 0.03 0 4 0 1 o 8829.385 9471.734 0.00 1.35859 4.24 0 4 0 2 o 9158.307 9471.734 0.00 1.35859 2.19 4 0 0 1 o 9918.937 9812.030 0.00 1.34580 4.66 4 0 0 2 o 9863.370 9812.030 0.00 1.34580 2.30 0 4 1 1 o 1103.108 953.263 180.00 1.33760 1.01 0 4 1 2 o 978.041 953.263 180.00 1.33760 0.45 1 4 0 2 o 491.451 405.261 0.00 1.31728 0.21 4 1 0 1 o 296.304 282.302 0.00 1.30634 0.26 2 2 4 1 o 10771.994 10538.422 0.00 1.35127 20.39 4 1 0 2 o 307.893 282.302 0.00 1.30634 0.13 1 4 0 1 o 431.496 405.261 0.00 1.31728 0.38 2 2 4 2 o 10203.643 10538.422 0.00 1.35127 9.62 1 4 1 1 o 0.054 0.000 0.00 1.29812 0.00 1 4 1 2 o 0.007 0.000 0.00 1.29812 0.00 4 1 1 1 o 324.486 348.203 0.00 1.28765 0.54 0 2 5 1 o 30.391 31.793 180.00 1.33172 0.03 4 1 1 2 o 285.227 348.203 0.00 1.28765 0.24 0 2 5 2 o 16.054 31.793 180.00 1.33172 0.01 0 4 2 1 o 141.434 151.417 0.00 1.28002 0.13 2 3 3 1 o 232.913 222.328 180.00 1.29422 0.39 0 4 2 2 o 101.332 151.417 0.00 1.28002 0.05 2 3 3 2 o 226.119 222.328 180.00 1.29422 0.19 3 2 3 1 o 150.020 145.686 0.00 1.29073 0.26 3 3 0 1 o 11.045 11.905 180.00 1.27482 0.01 3 2 3 2 o 134.429 145.686 0.00 1.29073 0.12 3 3 0 2 o 7.960 11.905 180.00 1.27482 0.01 4 0 2 1 o 90.664 132.322 0.00 1.26931 0.09 4 0 2 2 o 99.706 132.322 0.00 1.26931 0.05 1 2 5 1 o 311.973 303.068 180.00 1.29275 0.53 1 3 4 1 o 248.605 368.230 180.00 1.27676 0.46 2 1 5 1 o 201.603 195.324 0.00 1.29066 0.34 1 2 5 2 o 319.398 303.068 180.00 1.29275 0.27 1 3 4 2 o 298.888 368.230 180.00 1.27676 0.27 2 1 5 2 o 179.377 195.324 0.00 1.29066 0.15 3 3 1 1 o 551.019 472.005 180.00 1.25743 0.88 3 1 4 1 o 43.230 64.312 180.00 1.27142 0.09 3 3 1 2 o 674.163 472.005 180.00 1.25743 0.53 3 1 4 2 o 41.578 64.312 180.00 1.27142 0.04 4 1 2 1 o 171.249 155.470 0.00 1.23604 0.26 4 1 2 2 o 154.814 155.470 0.00 1.23604 0.12 1 4 2 1 o 141.499 124.067 0.00 1.24530 0.22 0 0 6 1 o 25.643 31.161 180.00 1.27317 0.01 1 4 2 2 o 138.016 124.067 0.00 1.24530 0.11 0 0 6 2 o 22.964 31.161 180.00 1.27317 0.00 4 2 0 1 o 4409.724 4353.894 0.00 1.20598 3.33 4 2 0 2 o 4515.861 4353.894 0.00 1.20598 1.70 2 4 0 1 o 4058.485 4270.832 0.00 1.21284 3.10 2 4 0 2 o 4137.284 4270.832 0.00 1.21284 1.57 3 3 2 1 o 3659.356 3703.787 180.00 1.20924 5.59 2 4 1 2 o 568.817 488.205 180.00 1.19784 0.42 3 3 2 2 o 3757.937 3703.787 180.00 1.20924 2.85 4 2 1 1 o 223.973 179.921 180.00 1.19123 0.32 4 2 1 2 o 163.624 179.921 180.00 1.19123 0.12 0 4 3 1 o 256.043 225.914 0.00 1.19865 0.19 2 4 1 1 o 568.041 488.205 180.00 1.19784 0.83 0 4 3 2 o 268.070 225.914 0.00 1.19865 0.10 1 1 6 1 o 4910.623 4725.501 180.00 1.20799 7.43 1 4 3 1 o 36.621 55.698 0.00 1.16999 0.05 2 2 5 1 o 506.423 413.469 180.00 1.19361 0.73 2 3 4 1 o 10.841 17.178 0.00 1.18100 0.02 1 1 6 2 o 4771.066 4725.501 180.00 1.20799 3.60 1 4 3 2 o 72.688 55.698 0.00 1.16999 0.05 3 2 4 1 o 10.724 62.436 0.00 1.17834 0.02 2 2 5 2 o 521.454 413.469 180.00 1.19361 0.37 2 3 4 2 o 1.968 17.178 0.00 1.18100 0.00 3 2 4 2 o 5.722 62.436 0.00 1.17834 0.01 4 1 3 1 o 316.191 366.841 180.00 1.16230 0.44 4 2 2 1 o 21.862 8.155 180.00 1.15002 0.02 4 1 3 2 o 304.340 366.841 180.00 1.16230 0.21 4 2 2 2 o 12.755 8.155 180.00 1.15002 0.01 2 4 2 1 o 0.617 0.572 180.00 1.15596 0.00 2 4 2 2 o 3.425 0.572 180.00 1.15596 0.00 3 0 5 1 o 177.536 200.947 180.00 1.16327 0.13 3 0 5 2 o 180.979 200.947 180.00 1.16327 0.06 1 3 5 1 o 780.455 639.244 180.00 1.14133 1.04 0 2 6 1 o 147.296 68.703 180.00 1.15288 0.09 3 3 3 1 o 741.872 677.196 0.00 1.13994 0.99 2 0 6 1 o 234.546 72.505 180.00 1.15091 0.15 0 2 6 2 o 232.613 68.703 180.00 1.15288 0.07 1 3 5 2 o 640.242 639.244 180.00 1.14133 0.43 3 1 5 1 o 269.918 273.166 180.00 1.13750 0.36 3 3 3 2 o 655.668 677.196 0.00 1.13994 0.44 2 0 6 2 o 157.396 72.505 180.00 1.15091 0.05 3 1 5 2 o 190.489 273.166 180.00 1.13750 0.13 1 2 6 1 o 7.638 10.026 180.00 1.12732 0.01 2 1 6 1 o 1.051 3.662 180.00 1.12593 0.00 1 2 6 2 o -0.342 10.026 180.00 1.12732 0.00 _reflns_number_total 183 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 5 _reflns_limit_l_min 0 _reflns_limit_l_max 8 _reflns_d_resolution_high 1.126 _reflns_d_resolution_low 3.824 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