# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2006 data_PCA21-295_publ _pd_block_id 2006-10-23T09:20|PCA21-295|Emma_McCabe|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2006-10-23T09:20 _audit_author_name 'Emma McCabe' _audit_update_record ; 2006-10-23T09:20 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 'Colin Greaves' _publ_contact_author_address ;School of Chemistry University of Birmingham Edgbaston Birmingham B15 2TT U. K. ; _publ_contact_author_email c.greaves@bham.ac.uk _publ_contact_author_fax '+44(0)121 414 4403' _publ_contact_author_phone '+44(0)121 414 4397' _publ_requested_journal 'J. Mater. Chem.' #============================================================================== # 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 ;Crystal structure and electrical characterisation of Bi2NbO5F: An Aurivillius oxide fluoride ; # 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_address 'McCabe, Emma' ; School of Chemistry University of Birmingham Edgbaston Birmingham, B15 2TT U. K.' ; 'Jones, Ian' ; Materials and Metallurgy Department University of Birmingham Edgbaston Birmingham B15 2TT U. K.' ; 'Zhang, Dou' ; Materials and Metallurgy Department University of Birmingham Edgbaston Birmingham B15 2TT U. K.' ; 'Hyatt, Neil' ; Department of Engineering Materials The University of Sheffield Sir Robert Hadfield Building Mappin Street Sheffield S1 3JD U. K.' ; 'Greaves, Colin' ; School of Chemistry University of Birmingham Edgbaston Birmingham B15 2TT U. K.' ; #============================================================================== # 4. TEXT _publ_section_abstract ; Structural characterisation of Bi2NbO5F was performed using X-ray and neutron powder diffraction and electron diffraction. Structural refinements show that the material adopts a distorted structure with significant rotation of the octahedra around two axes. The physical properties of the material have been investigated and show no evidence of polar symmetry. The structure is therefore best described by space group Pbca (a = 5.428(1) A, b = 5.426(1) A c = 16.656(1) A). Bond valence sum calculations suggest that ordering of the anions in the structure is favourable with the fluorine atoms preferring the apices of the NbX6 (X=O/F) octahedra. ; _publ_section_comment . _publ_section_exptl_prep ; We prepared a 5g sample of Bi2NbO5F by the solid state reaction of stoichiometric quantities of Bi2O3, BiF3 and Nb2O5 (Aldrich, >99%). The reagents were intimately ground together and heated in air at 640 C for 24 hours with intermittent grinding. The reaction was carried out in closed nickel crucibles. ; _publ_section_exptl_refinement . #============================================================================= # 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 2 _pd_prep_pressure 101.325 _pd_prep_temperature . _pd_char_colour 'light yellow' data_PCA21-295_overall _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 76 _refine_ls_goodness_of_fit_all 1.35 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2006-10-23T09:20|PCA21-295_phase1|Emma_McCabe|| 2006-10-23T09:20|PCA21-295_phase2|Emma_McCabe|| 2006-10-23T09:20|PCA21-295_phase3|Emma_McCabe|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2006-10-23T09:20|PCA21-295_H_01|Emma_McCabe|NPD-NFL # Information for phase 1 data_PCA21-295_phase_1 _pd_block_id 2006-10-23T09:20|PCA21-295_phase1|Emma_McCabe|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2006-10-23T09:20|PCA21-295_H_01|Emma_McCabe|NPD-NFL #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology powder _chemical_name_systematic Bi2NbO5F _symmetry_space_group_name_Hall Pca21 _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 #============================================================================== # 8. Phase information from GSAS _pd_phase_name Bi2NbO5F _cell_length_a 5.4270(18) _cell_length_b 16.6584(17) _cell_length_c 5.4282(17) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 490.74(22) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "P c a 21" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y,+z+1/2 3 +x+1/2,-y,+z 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 Bi Bi1 0.5113(28) 0.4228(5) 1.000(5) 1.0 Uiso 0.0075(28) 4 Bi Bi2 0.4789(31) 0.0748(6) 0.991(4) 1.0 Uiso 0.022(4) 4 Nb Nb -0.009(4) 0.2464(9) 0.0 1.0 Uiso 0.0095(17) 4 O O1 0.004(5) 0.1336(10) 0.063(5) 1.0 Uiso 0.0282(27) 4 O O2 0.243(4) 0.9985(10) 0.254(7) 1.0 Uiso 0.0029(15) 4 O O3 0.264(4) 0.5058(9) 0.254(5) 1.0 Uiso 0.0029(15) 4 O O4 0.713(4) 0.2288(8) 0.227(5) 1.0 Uiso 0.0259(30) 4 O O5 0.2101(35) 0.2486(13) 0.310(5) 1.0 Uiso 0.0259(30) 4 O O6 0.539(5) 0.3685(9) 0.525(6) 1.0 Uiso 0.0282(27) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Bi 8.0 Nb 4.0 O 24.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Bi2 Nb O6" _chemical_formula_weight 606.86 _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 Bi1 Bi1 5.4270(18) . 1_455 N Bi1 Bi1 5.4282(17) . 1_554 N Bi1 Bi1 5.4282(17) . 1_556 N Bi1 Bi1 5.4270(18) . 1_655 N Bi1 Bi1 3.926(22) . 2_554 N Bi1 Bi1 3.926(22) . 2_555 N Bi1 Bi1 3.752(21) . 2_654 N Bi1 Bi1 3.752(21) . 2_655 N Bi1 Bi1 3.739(12) . 3_465 N Bi1 Bi1 3.739(12) . 3_565 N Bi1 Bi1 3.741(12) . 4_664 N Bi1 Bi1 3.741(12) . 4_665 N Bi1 Nb 4.074(23) . 1_556 N Bi1 Nb 3.927(21) . 1_656 N Bi1 Nb 4.001(23) . 2_555 N Bi1 Nb 3.999(19) . 2_556 N Bi1 O3 2.367(25) . 1_556 N Bi1 O3 2.436(24) . 2_555 N Bi1 O3 2.278(28) . 3_566 N Bi1 O3 2.166(28) . 4_665 N Bi1 O4 3.628(19) . 1_556 N Bi1 O4 3.859(21) . 2_655 N Bi1 O5 3.732(23) . 1_556 N Bi1 O5 3.306(23) . 2_555 N Bi1 O6 2.740(23) . 1_555 N Bi1 O6 2.990(22) . 1_556 N Bi1 O6 3.124(27) . 2_555 N Bi1 O6 2.606(27) . 2_655 N Bi1 O6 3.489(19) . 4_665 N Bi2 Bi2 5.4270(18) . 1_455 N Bi2 Bi2 5.4282(17) . 1_554 N Bi2 Bi2 5.4282(17) . 1_556 N Bi2 Bi2 5.4270(18) . 1_655 N Bi2 Bi2 3.680(22) . 2_554 N Bi2 Bi2 3.680(22) . 2_555 N Bi2 Bi2 4.003(24) . 2_654 N Bi2 Bi2 4.003(24) . 2_655 N Bi2 Bi2 3.684(13) . 3_455 N Bi2 Bi2 3.684(13) . 3_555 N Bi2 Bi2 3.691(14) . 4_654 N Bi2 Bi2 3.691(14) . 4_655 N Bi2 Nb 3.896(23) . 1_556 N Bi2 Nb 3.989(25) . 1_656 N Bi2 Nb 3.911(18) . 2_555 N Bi2 Nb 3.980(22) . 2_556 N Bi2 O1 2.784(27) . 1_556 N Bi2 O1 3.041(28) . 1_656 N Bi2 O1 2.522(26) . 2_555 N Bi2 O1 3.259(26) . 2_556 N Bi2 O1 3.497(22) . 3_556 N Bi2 O2 2.300(31) . 1_546 N Bi2 O2 2.172(25) . 2_545 N Bi2 O2 2.366(31) . 3_566 N Bi2 O2 2.326(29) . 4_665 N Bi2 O4 3.136(23) . 1_556 N Bi2 O4 3.381(20) . 2_655 N Bi2 O5 3.677(25) . 1_556 N Bi2 O5 3.224(23) . 2_555 N Nb Bi1 3.927(21) . 1_454 N Nb Bi1 4.074(23) . 1_554 N Nb Bi1 3.999(19) . 2_553 N Nb Bi1 4.001(23) . 2_554 N Nb Bi2 3.989(25) . 1_454 N Nb Bi2 3.896(23) . 1_554 N Nb Bi2 3.980(22) . 2_553 N Nb Bi2 3.911(18) . 2_554 N Nb O1 1.911(23) . 1_555 N Nb O4 1.973(28) . 1_455 N Nb O4 1.872(29) . 2_554 N Nb O5 2.061(30) . 1_555 N Nb O5 1.921(32) . 2_554 N Nb O6 2.045(22) . 2_554 N O1 Bi2 3.041(28) . 1_454 N O1 Bi2 2.784(27) . 1_554 N O1 Bi2 3.259(26) . 2_553 N O1 Bi2 2.522(26) . 2_554 N O1 Bi2 3.497(22) . 3_454 N O1 Nb 1.911(23) . 1_555 N O2 Bi2 2.300(31) . 1_564 N O2 Bi2 2.172(25) . 2_564 N O2 Bi2 2.366(31) . 3_464 N O2 Bi2 2.326(29) . 4_664 N O3 Bi1 2.367(25) . 1_554 N O3 Bi1 2.436(24) . 2_554 N O3 Bi1 2.278(28) . 3_464 N O3 Bi1 2.166(28) . 4_664 N O4 Bi1 3.628(19) . 1_554 N O4 Bi1 3.859(21) . 2_654 N O4 Bi2 3.136(23) . 1_554 N O4 Bi2 3.381(20) . 2_654 N O4 Nb 1.973(28) . 1_655 N O4 Nb 1.872(29) . 2_555 N O5 Bi1 3.732(23) . 1_554 N O5 Bi1 3.306(23) . 2_554 N O5 Bi2 3.677(25) . 1_554 N O5 Bi2 3.224(23) . 2_554 N O5 Nb 2.061(30) . 1_555 N O5 Nb 1.921(32) . 2_555 N O6 Bi1 2.990(22) . 1_554 N O6 Bi1 2.740(23) . 1_555 N O6 Bi1 3.124(27) . 2_554 N O6 Bi1 2.606(27) . 2_654 N O6 Bi1 3.489(19) . 4_664 N O6 Nb 2.045(22) . 2_555 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Bi1 O3 68.9(4) 1_556 . 2_555 N O3 Bi1 O3 71.7(7) 1_556 . 3_566 N O3 Bi1 O3 110.9(6) 1_556 . 4_665 N O3 Bi1 O3 113.9(5) 2_555 . 3_566 N O3 Bi1 O3 72.2(7) 2_555 . 4_665 N O3 Bi1 O3 75.4(5) 3_566 . 4_665 N O1 Bi2 O2 143.8(13) 2_555 . 1_546 N O1 Bi2 O2 72.7(11) 2_555 . 2_545 N O1 Bi2 O2 137.3(14) 2_555 . 3_566 N O1 Bi2 O2 70.9(11) 2_555 . 4_665 N O2 Bi2 O2 74.7(5) 1_546 . 2_545 N O2 Bi2 O2 71.1(8) 1_546 . 3_566 N O2 Bi2 O2 114.4(6) 1_546 . 4_665 N O2 Bi2 O2 113.1(6) 2_545 . 3_566 N O2 Bi2 O2 74.1(9) 2_545 . 4_665 N O2 Bi2 O2 70.7(5) 3_566 . 4_665 N O1 Nb O4 76.7(12) 1_555 . 1_455 N O1 Nb O4 90.5(13) 1_555 . 2_554 N O1 Nb O5 81.4(12) 1_555 . 1_555 N O1 Nb O5 94.8(13) 1_555 . 2_554 N O1 Nb O6 165.7(13) 1_555 . 2_554 N O4 Nb O4 91.0(10) 1_455 . 2_554 N O4 Nb O5 86.2(12) 1_455 . 1_555 N O4 Nb O5 169.9(11) 1_455 . 2_554 N O4 Nb O6 92.6(12) 1_455 . 2_554 N O4 Nb O5 171.8(12) 2_554 . 1_555 N O4 Nb O5 94.4(13) 2_554 . 2_554 N O4 Nb O6 99.2(13) 2_554 . 2_554 N O5 Nb O5 87.2(9) 1_555 . 2_554 N O5 Nb O6 88.6(14) 1_555 . 2_554 N O5 Nb O6 94.8(13) 2_554 . 2_554 N Bi2 O1 Nb 123.3(11) 2_554 . 1_555 N Bi2 O2 Bi2 110.7(9) 1_564 . 2_564 N Bi2 O2 Bi2 104.3(15) 1_564 . 3_464 N Bi2 O2 Bi2 105.9(9) 1_564 . 4_664 N Bi2 O2 Bi2 108.8(9) 2_564 . 3_464 N Bi2 O2 Bi2 109.9(16) 2_564 . 4_664 N Bi2 O2 Bi2 117.1(9) 3_464 . 4_664 N Bi1 O3 Bi1 109.6(9) 1_554 . 2_554 N Bi1 O3 Bi1 107.2(13) 1_554 . 3_464 N Bi1 O3 Bi1 111.2(9) 1_554 . 4_664 N Bi1 O3 Bi1 105.0(9) 2_554 . 3_464 N Bi1 O3 Bi1 108.5(13) 2_554 . 4_664 N Bi1 O3 Bi1 115.2(8) 3_464 . 4_664 N Nb O4 Nb 157.5(15) 1_655 . 2_555 N Nb O5 Nb 157.5(12) 1_555 . 2_555 N # Information for phase 2 data_PCA21-295_phase_2 _pd_block_id 2006-10-23T09:20|PCA21-295_phase2|Emma_McCabe|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-10-23T09:20|PCA21-295_H_01|Emma_McCabe|NPD-NFL #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology powder _chemical_name_systematic Bi2O3 _symmetry_space_group_name_Hall Fm3m _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 #============================================================================== # 8. Phase information from GSAS _pd_phase_name Bi2O3-battle _cell_length_a 5.6040(21) _cell_length_b 5.604 _cell_length_c 5.604 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 175.99(10) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F m -3 m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z # 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 Bi Bi 0.0 0.0 0.0 1.0 Uiso 0.01 4 O O1 0.25 0.25 0.25 0.43 Uiso 0.01 8 O O2 0.354 0.354 0.354 0.08 Uiso 0.01 32 loop_ _atom_type_symbol _atom_type_number_in_cell Bi 4.0 O 6.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Bi O1.50" _chemical_formula_weight 232.98 _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 Bi Bi 5.6040(21) . 1_455 N Bi Bi 5.6040(21) . 1_545 N Bi Bi 5.6040(21) . 1_554 N Bi Bi 5.6040(21) . 1_556 N Bi Bi 5.6040(21) . 1_565 N Bi Bi 5.6040(21) . 1_655 N Bi Bi 3.9626(11) . 101_544 N Bi Bi 3.9626(11) . 101_545 N Bi Bi 3.9626(11) . 101_554 N Bi Bi 3.9626(11) . 101_555 N Bi Bi 3.9626(11) . 201_454 N Bi Bi 3.9626(11) . 201_455 N Bi Bi 3.9626(11) . 201_554 N Bi Bi 3.9626(11) . 201_555 N Bi Bi 3.9626(15) . 301_445 N Bi Bi 3.9626(15) . 301_455 N Bi Bi 3.9626(15) . 301_545 N Bi Bi 3.9626(15) . 301_555 N Bi O1 2.4266(7) . 1_555 N Bi O1 2.4266(7) . 4_555 N Bi O1 2.4266(7) . 5_555 N Bi O1 2.4266(7) . 6_555 N Bi O1 2.4266(7) . 7_555 N Bi O1 2.4266(7) . 8_555 N Bi O1 2.4266(7) . 9_555 N Bi O1 2.4266(7) . -1_555 N Bi O2 3.4360(10) . 1_555 N Bi O2 3.4360(10) . 4_555 N Bi O2 3.4360(10) . 5_555 N Bi O2 3.4360(10) . 6_555 N Bi O2 3.4360(10) . 7_555 N Bi O2 3.4360(10) . 8_555 N Bi O2 3.4360(10) . 9_555 N Bi O2 3.4360(10) . -1_555 N Bi O2 3.8006(14) . 101_444 N Bi O2 2.2966(8) . 101_544 N Bi O2 3.8006(14) . 104_445 N Bi O2 2.2966(8) . 104_545 N Bi O2 2.2966(8) . 105_544 N Bi O2 3.8006(14) . 105_644 N Bi O2 3.8006(14) . 106_454 N Bi O2 2.2966(8) . 106_554 N Bi O2 2.2966(8) . 107_545 N Bi O2 3.8006(14) . 107_645 N Bi O2 2.2966(8) . 108_554 N Bi O2 3.8006(14) . 108_654 N Bi O2 3.8006(14) . 109_455 N Bi O2 2.2966(8) . 109_555 N Bi O2 2.2966(8) . -101_544 N Bi O2 3.8006(14) . -101_644 N Bi O2 3.8006(14) . 201_444 N Bi O2 2.2966(8) . 201_454 N Bi O2 3.8006(14) . 204_445 N Bi O2 2.2966(8) . 204_455 N Bi O2 3.8006(14) . 205_544 N Bi O2 2.2966(8) . 205_554 N Bi O2 2.2966(8) . 206_454 N Bi O2 3.8006(14) . 206_464 N Bi O2 3.8006(14) . 207_545 N Bi O2 2.2966(8) . 207_555 N Bi O2 2.2966(8) . 208_554 N Bi O2 3.8006(14) . 208_564 N Bi O2 2.2966(8) . 209_455 N Bi O2 3.8006(14) . 209_465 N Bi O2 2.2966(8) . -201_454 N Bi O2 3.8006(14) . -201_464 N Bi O2 3.8006(13) . 301_444 N Bi O2 2.2966(7) . 301_445 N Bi O2 2.2966(7) . 304_445 N Bi O2 3.8006(13) . 304_446 N Bi O2 3.8006(13) . 305_544 N Bi O2 2.2966(7) . 305_545 N Bi O2 3.8006(13) . 306_454 N Bi O2 2.2966(7) . 306_455 N Bi O2 2.2966(7) . 307_545 N Bi O2 3.8006(13) . 307_546 N Bi O2 3.8006(13) . 308_554 N Bi O2 2.2966(7) . 308_555 N Bi O2 2.2966(7) . 309_455 N Bi O2 3.8006(13) . 309_456 N Bi O2 2.2966(7) . -301_445 N Bi O2 3.8006(13) . -301_446 N O1 Bi 2.4266(7) . 1_555 N O1 Bi 2.4266(7) . 101_555 N O1 Bi 2.4266(7) . 201_555 N O1 Bi 2.4266(7) . 301_555 N O1 O2 1.00946(29) . 1_555 N O1 O2 1.00946(29) . 109_555 N O1 O2 1.00946(29) . 207_555 N O1 O2 1.00946(29) . 308_555 N O2 Bi 3.4360(10) . 1_555 N O2 Bi 2.2966(8) . 101_555 N O2 Bi 3.8006(14) . 101_655 N O2 Bi 2.2966(8) . 201_555 N O2 Bi 3.8006(14) . 201_565 N O2 Bi 2.2966(7) . 301_555 N O2 Bi 3.8006(13) . 301_556 N O2 O1 1.00946(29) . 1_555 N O2 O2 1.6364(6) . 4_556 N O2 O2 1.6364(6) . 5_655 N O2 O2 1.6364(6) . 6_565 N O2 O2 1.6484(4) . 109_555 N O2 O2 1.6484(4) . 207_555 N O2 O2 1.6484(6) . 308_555 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Bi O1 70.529(29) 1_555 . 4_555 N O1 Bi O1 70.529(14) 1_555 . 5_555 N O1 Bi O1 70.529(14) 1_555 . 6_555 N O1 Bi O1 109.471(14) 1_555 . 7_555 N O1 Bi O1 109.471(29) 1_555 . 8_555 N O1 Bi O1 109.471(14) 1_555 . 9_555 N O1 Bi O1 180.0 1_555 . -1_555 N O1 Bi O2 84.989(14) 1_555 . 101_544 N O1 Bi O2 60.085(6) 1_555 . 104_545 N O1 Bi O2 155.5178(6) 1_555 . 105_544 N O1 Bi O2 60.085(23) 1_555 . 106_554 N O1 Bi O2 119.915(23) 1_555 . 107_545 N O1 Bi O2 119.915(6) 1_555 . 108_554 N O1 Bi O2 24.4822(6) 1_555 . 109_555 N O1 Bi O2 95.011(14) 1_555 . -101_544 N O1 Bi O2 84.989(14) 1_555 . 201_454 N O1 Bi O2 60.085(6) 1_555 . 204_455 N O1 Bi O2 60.085(23) 1_555 . 205_554 N O1 Bi O2 155.5178(6) 1_555 . 206_454 N O1 Bi O2 24.4822(6) 1_555 . 207_555 N O1 Bi O2 119.915(6) 1_555 . 208_554 N O1 Bi O2 119.915(23) 1_555 . 209_455 N O1 Bi O2 95.011(14) 1_555 . -201_544 N O1 Bi O2 84.989(28) 1_555 . 301_445 N O1 Bi O1 109.471(14) 4_555 . 5_555 N O1 Bi O1 109.471(14) 4_555 . 6_555 N O1 Bi O1 70.529(14) 4_555 . 7_555 N O1 Bi O1 180.0 4_555 . 8_555 N O1 Bi O1 70.529(14) 4_555 . 9_555 N O1 Bi O1 109.471(29) 4_555 . -1_555 N O1 Bi O2 60.085(6) 4_555 . 101_544 N O1 Bi O2 84.989(14) 4_555 . 104_545 N O1 Bi O2 119.915(23) 4_555 . 105_544 N O1 Bi O2 24.4822(6) 4_555 . 106_554 N O1 Bi O2 155.5178(6) 4_555 . 107_545 N O1 Bi O2 95.011(14) 4_555 . 108_554 N O1 Bi O2 60.085(23) 4_555 . 109_555 N O1 Bi O2 119.915(6) 4_555 . -101_544 N O1 Bi O2 60.085(6) 4_555 . 201_454 N O1 Bi O2 84.989(14) 4_555 . 204_455 N O1 Bi O2 24.4822(6) 4_555 . 205_554 N O1 Bi O2 119.915(23) 4_555 . 206_454 N O1 Bi O2 60.085(23) 4_555 . 207_555 N O1 Bi O2 95.011(14) 4_555 . 208_554 N O1 Bi O2 155.5178(6) 4_555 . 209_455 N O1 Bi O2 119.915(6) 4_555 . -201_544 N O1 Bi O2 155.5178(11) 4_555 . 301_445 N O1 Bi O1 109.471(29) 5_555 . 6_555 N O1 Bi O1 70.529(29) 5_555 . 7_555 N O1 Bi O1 70.529(14) 5_555 . 8_555 N O1 Bi O1 180.0 5_555 . 9_555 N O1 Bi O1 109.471(14) 5_555 . -1_555 N O1 Bi O2 155.5178(6) 5_555 . 101_544 N O1 Bi O2 119.915(23) 5_555 . 104_545 N O1 Bi O2 84.989(14) 5_555 . 105_544 N O1 Bi O2 119.915(6) 5_555 . 106_554 N O1 Bi O2 60.085(6) 5_555 . 107_545 N O1 Bi O2 60.085(23) 5_555 . 108_554 N O1 Bi O2 95.011(14) 5_555 . 109_555 N O1 Bi O2 24.4822(6) 5_555 . -101_544 N O1 Bi O2 60.085(23) 5_555 . 201_454 N O1 Bi O2 24.4822(6) 5_555 . 204_455 N O1 Bi O2 84.989(14) 5_555 . 205_554 N O1 Bi O2 119.915(6) 5_555 . 206_454 N O1 Bi O2 60.085(6) 5_555 . 207_555 N O1 Bi O2 155.5178(6) 5_555 . 208_554 N O1 Bi O2 95.011(14) 5_555 . 209_455 N O1 Bi O2 119.915(23) 5_555 . -201_544 N O1 Bi O2 60.085(16) 5_555 . 301_445 N O1 Bi O1 180.0 6_555 . 7_555 N O1 Bi O1 70.529(14) 6_555 . 8_555 N O1 Bi O1 70.529(29) 6_555 . 9_555 N O1 Bi O1 109.471(14) 6_555 . -1_555 N O1 Bi O2 60.085(23) 6_555 . 101_544 N O1 Bi O2 24.4822(6) 6_555 . 104_545 N O1 Bi O2 119.915(6) 6_555 . 105_544 N O1 Bi O2 84.989(14) 6_555 . 106_554 N O1 Bi O2 95.011(14) 6_555 . 107_545 N O1 Bi O2 155.5178(6) 6_555 . 108_554 N O1 Bi O2 60.085(6) 6_555 . 109_555 N O1 Bi O2 119.915(23) 6_555 . -101_544 N O1 Bi O2 155.5178(6) 6_555 . 201_454 N O1 Bi O2 119.915(23) 6_555 . 204_455 N O1 Bi O2 119.915(6) 6_555 . 205_554 N O1 Bi O2 84.989(14) 6_555 . 206_454 N O1 Bi O2 95.011(14) 6_555 . 207_555 N O1 Bi O2 60.085(23) 6_555 . 208_554 N O1 Bi O2 60.085(6) 6_555 . 209_455 N O1 Bi O2 24.4822(6) 6_555 . -201_544 N O1 Bi O2 60.085(16) 6_555 . 301_445 N O1 Bi O1 109.471(14) 7_555 . 8_555 N O1 Bi O1 109.471(29) 7_555 . 9_555 N O1 Bi O1 70.529(14) 7_555 . -1_555 N O1 Bi O2 119.915(23) 7_555 . 101_544 N O1 Bi O2 155.5178(6) 7_555 . 104_545 N O1 Bi O2 60.085(6) 7_555 . 105_544 N O1 Bi O2 95.011(14) 7_555 . 106_554 N O1 Bi O2 84.989(14) 7_555 . 107_545 N O1 Bi O2 24.4822(6) 7_555 . 108_554 N O1 Bi O2 119.915(6) 7_555 . 109_555 N O1 Bi O2 60.085(23) 7_555 . -101_544 N O1 Bi O2 24.4822(6) 7_555 . 201_454 N O1 Bi O2 60.085(23) 7_555 . 204_455 N O1 Bi O2 60.085(6) 7_555 . 205_554 N O1 Bi O2 95.011(14) 7_555 . 206_454 N O1 Bi O2 84.989(14) 7_555 . 207_555 N O1 Bi O2 119.915(23) 7_555 . 208_554 N O1 Bi O2 119.915(6) 7_555 . 209_455 N O1 Bi O2 155.5178(6) 7_555 . -201_544 N O1 Bi O2 119.915(16) 7_555 . 301_445 N O1 Bi O1 109.471(14) 8_555 . 9_555 N O1 Bi O1 70.529(29) 8_555 . -1_555 N O1 Bi O2 119.915(6) 8_555 . 101_544 N O1 Bi O2 95.011(14) 8_555 . 104_545 N O1 Bi O2 60.085(23) 8_555 . 105_544 N O1 Bi O2 155.5178(6) 8_555 . 106_554 N O1 Bi O2 24.4822(6) 8_555 . 107_545 N O1 Bi O2 84.989(14) 8_555 . 108_554 N O1 Bi O2 119.915(23) 8_555 . 109_555 N O1 Bi O2 60.085(6) 8_555 . -101_544 N O1 Bi O2 119.915(6) 8_555 . 201_454 N O1 Bi O2 95.011(14) 8_555 . 204_455 N O1 Bi O2 155.5178(6) 8_555 . 205_554 N O1 Bi O2 60.085(23) 8_555 . 206_454 N O1 Bi O2 119.915(23) 8_555 . 207_555 N O1 Bi O2 84.989(14) 8_555 . 208_554 N O1 Bi O2 24.4822(6) 8_555 . 209_455 N O1 Bi O2 60.085(6) 8_555 . -201_544 N O1 Bi O2 24.4822(11) 8_555 . 301_445 N O1 Bi O1 70.529(14) 9_555 . -1_555 N O1 Bi O2 24.4822(6) 9_555 . 101_544 N O1 Bi O2 60.085(23) 9_555 . 104_545 N O1 Bi O2 95.011(14) 9_555 . 105_544 N O1 Bi O2 60.085(6) 9_555 . 106_554 N O1 Bi O2 119.915(6) 9_555 . 107_545 N O1 Bi O2 119.915(23) 9_555 . 108_554 N O1 Bi O2 84.989(14) 9_555 . 109_555 N O1 Bi O2 155.5178(6) 9_555 . -101_544 N O1 Bi O2 119.915(23) 9_555 . 201_454 N O1 Bi O2 155.5178(6) 9_555 . 204_455 N O1 Bi O2 95.011(14) 9_555 . 205_554 N O1 Bi O2 60.085(6) 9_555 . 206_454 N O1 Bi O2 119.915(6) 9_555 . 207_555 N O1 Bi O2 24.4822(6) 9_555 . 208_554 N O1 Bi O2 84.989(14) 9_555 . 209_455 N O1 Bi O2 60.085(23) 9_555 . -201_544 N O1 Bi O2 119.915(16) 9_555 . 301_445 N O1 Bi O2 95.011(14) -1_555 . 101_544 N O1 Bi O2 119.915(6) -1_555 . 104_545 N O1 Bi O2 24.4822(6) -1_555 . 105_544 N O1 Bi O2 119.915(23) -1_555 . 106_554 N O1 Bi O2 60.085(23) -1_555 . 107_545 N O1 Bi O2 60.085(6) -1_555 . 108_554 N O1 Bi O2 155.5178(6) -1_555 . 109_555 N O1 Bi O2 84.989(14) -1_555 . -101_544 N O1 Bi O2 95.011(14) -1_555 . 201_454 N O1 Bi O2 119.915(6) -1_555 . 204_455 N O1 Bi O2 119.915(23) -1_555 . 205_554 N O1 Bi O2 24.4822(6) -1_555 . 206_454 N O1 Bi O2 155.5178(6) -1_555 . 207_555 N O1 Bi O2 60.085(6) -1_555 . 208_554 N O1 Bi O2 60.085(23) -1_555 . 209_455 N O1 Bi O2 84.989(14) -1_555 . -201_544 N O1 Bi O2 95.011(28) -1_555 . 301_445 N O2 Bi O2 41.741(20) 101_544 . 104_545 N O2 Bi O2 119.493(13) 101_544 . 105_544 N O2 Bi O2 41.7412(30) 101_544 . 106_554 N O2 Bi O2 138.2588(30) 101_544 . 107_545 N O2 Bi O2 138.259(20) 101_544 . 108_554 N O2 Bi O2 60.507(13) 101_544 . 109_555 N O2 Bi O2 180.0 101_544 . -101_544 N O2 Bi O2 119.246(13) 101_544 . 201_454 N O2 Bi O2 137.9360(30) 101_544 . 204_455 N O2 Bi O2 82.708(7) 101_544 . 205_554 N O2 Bi O2 82.708(7) 101_544 . 206_454 N O2 Bi O2 97.292(7) 101_544 . 207_555 N O2 Bi O2 42.0640(30) 101_544 . 208_554 N O2 Bi O2 97.292(7) 101_544 . 209_455 N O2 Bi O2 60.754(13) 101_544 . -201_544 N O2 Bi O2 119.246(7) 101_544 . 301_445 N O2 Bi O2 138.2588(30) 104_545 . 105_544 N O2 Bi O2 60.507(13) 104_545 . 106_554 N O2 Bi O2 119.493(13) 104_545 . 107_545 N O2 Bi O2 180.0 104_545 . 108_554 N O2 Bi O2 41.7412(30) 104_545 . 109_555 N O2 Bi O2 138.259(20) 104_545 . -101_544 N O2 Bi O2 137.9360(30) 104_545 . 201_454 N O2 Bi O2 119.246(13) 104_545 . 204_455 N O2 Bi O2 97.292(7) 104_545 . 205_554 N O2 Bi O2 97.292(7) 104_545 . 206_454 N O2 Bi O2 82.708(7) 104_545 . 207_555 N O2 Bi O2 60.754(13) 104_545 . 208_554 N O2 Bi O2 82.708(7) 104_545 . 209_455 N O2 Bi O2 42.0640(30) 104_545 . -201_544 N O2 Bi O2 82.708(16) 104_545 . 301_445 N O2 Bi O2 138.259(20) 105_544 . 106_554 N O2 Bi O2 41.741(20) 105_544 . 107_545 N O2 Bi O2 41.7412(30) 105_544 . 108_554 N O2 Bi O2 180.0 105_544 . 109_555 N O2 Bi O2 60.507(13) 105_544 . -101_544 N O2 Bi O2 82.708(7) 105_544 . 201_454 N O2 Bi O2 97.292(7) 105_544 . 204_455 N O2 Bi O2 119.246(13) 105_544 . 205_554 N O2 Bi O2 42.0640(30) 105_544 . 206_454 N O2 Bi O2 137.9360(30) 105_544 . 207_555 N O2 Bi O2 82.708(7) 105_544 . 208_554 N O2 Bi O2 60.754(13) 105_544 . 209_455 N O2 Bi O2 97.292(7) 105_544 . -201_544 N O2 Bi O2 82.708(23) 105_544 . 301_445 N O2 Bi O2 180.0 106_554 . 107_545 N O2 Bi O2 119.493(13) 106_554 . 108_554 N O2 Bi O2 41.741(20) 106_554 . 109_555 N O2 Bi O2 138.2588(30) 106_554 . -101_544 N O2 Bi O2 82.708(7) 106_554 . 201_454 N O2 Bi O2 97.292(7) 106_554 . 204_455 N O2 Bi O2 42.0640(30) 106_554 . 205_554 N O2 Bi O2 119.246(13) 106_554 . 206_454 N O2 Bi O2 60.754(13) 106_554 . 207_555 N O2 Bi O2 82.708(7) 106_554 . 208_554 N O2 Bi O2 137.9359(30) 106_554 . 209_455 N O2 Bi O2 97.292(7) 106_554 . -201_544 N O2 Bi O2 137.9360(15) 106_554 . 301_445 N O2 Bi O2 60.507(13) 107_545 . 108_554 N O2 Bi O2 138.259(20) 107_545 . 109_555 N O2 Bi O2 41.7412(30) 107_545 . -101_544 N O2 Bi O2 97.292(7) 107_545 . 201_454 N O2 Bi O2 82.708(7) 107_545 . 204_455 N O2 Bi O2 137.9359(30) 107_545 . 205_554 N O2 Bi O2 60.754(13) 107_545 . 206_454 N O2 Bi O2 119.246(13) 107_545 . 207_555 N O2 Bi O2 97.292(7) 107_545 . 208_554 N O2 Bi O2 42.0640(30) 107_545 . 209_455 N O2 Bi O2 82.708(7) 107_545 . -201_544 N O2 Bi O2 42.0640(15) 107_545 . 301_445 N O2 Bi O2 138.2588(30) 108_554 . 109_555 N O2 Bi O2 41.741(20) 108_554 . -101_544 N O2 Bi O2 42.0640(30) 108_554 . 201_454 N O2 Bi O2 60.754(13) 108_554 . 204_455 N O2 Bi O2 82.708(7) 108_554 . 205_554 N O2 Bi O2 82.708(7) 108_554 . 206_454 N O2 Bi O2 97.292(7) 108_554 . 207_555 N O2 Bi O2 119.246(13) 108_554 . 208_554 N O2 Bi O2 97.292(7) 108_554 . 209_455 N O2 Bi O2 137.9359(30) 108_554 . -201_544 N O2 Bi O2 97.292(16) 108_554 . 301_445 N O2 Bi O2 119.493(13) 109_555 . -101_544 N O2 Bi O2 97.292(7) 109_555 . 201_454 N O2 Bi O2 82.708(7) 109_555 . 204_455 N O2 Bi O2 60.754(13) 109_555 . 205_554 N O2 Bi O2 137.9360(30) 109_555 . 206_454 N O2 Bi O2 42.0640(30) 109_555 . 207_555 N O2 Bi O2 97.292(7) 109_555 . 208_554 N O2 Bi O2 119.246(13) 109_555 . 209_455 N O2 Bi O2 82.708(7) 109_555 . -201_544 N O2 Bi O2 97.292(23) 109_555 . 301_445 N O2 Bi O2 60.754(13) -101_544 . 201_454 N O2 Bi O2 42.0640(30) -101_544 . 204_455 N O2 Bi O2 97.292(7) -101_544 . 205_554 N O2 Bi O2 97.292(7) -101_544 . 206_454 N O2 Bi O2 82.708(7) -101_544 . 207_555 N O2 Bi O2 137.9359(30) -101_544 . 208_554 N O2 Bi O2 82.708(7) -101_544 . 209_455 N O2 Bi O2 119.246(13) -101_544 . -201_544 N O2 Bi O2 60.754(7) -101_544 . 301_445 N O2 Bi O2 41.741(20) 201_454 . 204_455 N O2 Bi O2 41.7412(30) 201_454 . 205_554 N O2 Bi O2 119.493(13) 201_454 . 206_454 N O2 Bi O2 60.507(13) 201_454 . 207_555 N O2 Bi O2 138.259(20) 201_454 . 208_554 N O2 Bi O2 138.2588(30) 201_454 . 209_455 N O2 Bi O2 180.0 201_454 . -201_544 N O2 Bi O2 119.246(7) 201_454 . 301_445 N O2 Bi O2 60.507(13) 204_455 . 205_554 N O2 Bi O2 138.2588(30) 204_455 . 206_454 N O2 Bi O2 41.7412(30) 204_455 . 207_555 N O2 Bi O2 180.0 204_455 . 208_554 N O2 Bi O2 119.493(13) 204_455 . 209_455 N O2 Bi O2 138.259(20) 204_455 . -201_544 N O2 Bi O2 82.708(16) 204_455 . 301_445 N O2 Bi O2 138.259(20) 205_554 . 206_454 N O2 Bi O2 41.741(20) 205_554 . 207_555 N O2 Bi O2 119.493(13) 205_554 . 208_554 N O2 Bi O2 180.0 205_554 . 209_455 N O2 Bi O2 138.2588(30) 205_554 . -201_544 N O2 Bi O2 137.9360(15) 205_554 . 301_445 N O2 Bi O2 180.0 206_454 . 207_555 N O2 Bi O2 41.7412(30) 206_454 . 208_554 N O2 Bi O2 41.741(20) 206_454 . 209_455 N O2 Bi O2 60.507(13) 206_454 . -201_544 N O2 Bi O2 82.708(23) 206_454 . 301_445 N O2 Bi O2 138.2588(30) 207_555 . 208_554 N O2 Bi O2 138.259(20) 207_555 . 209_455 N O2 Bi O2 119.493(13) 207_555 . -201_544 N O2 Bi O2 97.292(23) 207_555 . 301_445 N O2 Bi O2 60.507(13) 208_554 . 209_455 N O2 Bi O2 41.741(20) 208_554 . -201_544 N O2 Bi O2 97.292(16) 208_554 . 301_445 N O2 Bi O2 41.7412(30) 209_455 . -201_544 N O2 Bi O2 42.0640(15) 209_455 . 301_445 N O2 Bi O2 60.754(7) -201_544 . 301_445 N Bi O1 Bi 109.471(14) 1_555 . 101_555 N Bi O1 Bi 109.471(14) 1_555 . 201_555 N Bi O1 Bi 109.471(29) 1_555 . 301_555 N Bi O1 O2 180.0 1_555 . 1_555 N Bi O1 O2 70.529(14) 1_555 . 109_555 N Bi O1 O2 70.529(14) 1_555 . 207_555 N Bi O1 O2 70.529(29) 1_555 . 308_555 N Bi O1 Bi 109.471(29) 101_555 . 201_555 N Bi O1 Bi 109.471(14) 101_555 . 301_555 N Bi O1 O2 70.529(14) 101_555 . 1_555 N Bi O1 O2 180.0 101_555 . 109_555 N Bi O1 O2 70.529(29) 101_555 . 207_555 N Bi O1 O2 70.529(14) 101_555 . 308_555 N Bi O1 Bi 109.471(14) 201_555 . 301_555 N Bi O1 O2 70.529(14) 201_555 . 1_555 N Bi O1 O2 70.529(29) 201_555 . 109_555 N Bi O1 O2 180.0 201_555 . 207_555 N Bi O1 O2 70.529(14) 201_555 . 308_555 N Bi O1 O2 70.529(29) 301_555 . 1_555 N Bi O1 O2 70.529(14) 301_555 . 109_555 N Bi O1 O2 70.529(14) 301_555 . 207_555 N Bi O1 O2 180.0 301_555 . 308_555 N O2 O1 O2 109.471(14) 1_555 . 109_555 N O2 O1 O2 109.471(14) 1_555 . 207_555 N O2 O1 O2 109.471(29) 1_555 . 308_555 N O2 O1 O2 109.471(29) 109_555 . 207_555 N O2 O1 O2 109.471(14) 109_555 . 308_555 N O2 O1 O2 109.471(14) 207_555 . 308_555 N Bi O2 Bi 119.246(13) 101_555 . 201_555 N Bi O2 Bi 119.246(7) 101_555 . 301_555 N Bi O2 O1 84.989(14) 101_555 . 1_555 N Bi O2 O2 69.129(10) 101_555 . 4_556 N Bi O2 O2 149.747(7) 101_555 . 5_655 N Bi O2 O2 69.1294(15) 101_555 . 6_565 N Bi O2 O2 120.253(7) 101_555 . 109_555 N Bi O2 O2 68.968(24) 101_555 . 207_555 N Bi O2 O2 68.9680(15) 101_555 . 308_555 N Bi O2 Bi 119.246(7) 201_555 . 301_555 N Bi O2 O1 84.989(14) 201_555 . 1_555 N Bi O2 O2 69.129(10) 201_555 . 4_556 N Bi O2 O2 69.1294(15) 201_555 . 5_655 N Bi O2 O2 149.747(7) 201_555 . 6_565 N Bi O2 O2 68.968(24) 201_555 . 109_555 N Bi O2 O2 120.253(7) 201_555 . 207_555 N Bi O2 O2 68.9680(15) 201_555 . 308_555 N Bi O2 O1 84.989(28) 301_555 . 1_555 N Bi O2 O2 149.747(13) 301_555 . 4_556 N Bi O2 O2 69.129(9) 301_555 . 5_655 N Bi O2 O2 69.129(9) 301_555 . 6_565 N Bi O2 O2 68.968(25) 301_555 . 109_555 N Bi O2 O2 68.968(25) 301_555 . 207_555 N Bi O2 O2 120.253(13) 301_555 . 308_555 N O1 O2 O2 125.264(14) 1_555 . 4_556 N O1 O2 O2 125.264(7) 1_555 . 5_655 N O1 O2 O2 125.264(7) 1_555 . 6_565 N O1 O2 O2 35.264(7) 1_555 . 109_555 N O1 O2 O2 35.264(7) 1_555 . 207_555 N O1 O2 O2 35.264(14) 1_555 . 308_555 N O2 O2 O2 90.0 4_556 . 5_655 N O2 O2 O2 90.0 4_556 . 6_565 N O2 O2 O2 135.000(15) 4_556 . 109_555 N O2 O2 O2 135.000(15) 4_556 . 207_555 N O2 O2 O2 90.0 4_556 . 308_555 N O2 O2 O2 90.0 5_655 . 6_565 N O2 O2 O2 90.0 5_655 . 109_555 N O2 O2 O2 135.000(15) 5_655 . 207_555 N O2 O2 O2 135.0 5_655 . 308_555 N O2 O2 O2 135.000(15) 6_565 . 109_555 N O2 O2 O2 90.0 6_565 . 207_555 N O2 O2 O2 135.0 6_565 . 308_555 N O2 O2 O2 60.000(18) 109_555 . 207_555 N O2 O2 O2 60.000(9) 109_555 . 308_555 N O2 O2 O2 60.000(9) 207_555 . 308_555 N # Information for phase 3 data_PCA21-295_phase_3 _pd_block_id 2006-10-23T09:20|PCA21-295_phase3|Emma_McCabe|| # Histograms for phase 3 loop_ _pd_block_diffractogram_id 2006-10-23T09:20|PCA21-295_H_01|Emma_McCabe|NPD-NFL #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology powder _chemical_name_systematic BiF3 _symmetry_space_group_name_Hall Fm-3m _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 #============================================================================== # 8. Phase information from GSAS _pd_phase_name BiF3 _cell_length_a 5.7832(23) _cell_length_b 5.7832 _cell_length_c 5.7832 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 193.42(11) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F m -3 m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z # 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 Bi Bi 0.0 0.0 0.0 1.0 Uiso 0.01 4 F F1 0.5 0.5 0.5 1.0 Uiso 0.01 4 F F2 0.25 0.25 0.25 1.0 Uiso 0.01 8 loop_ _atom_type_symbol _atom_type_number_in_cell Bi 4.0 F 12.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Bi F3" _chemical_formula_weight 265.97 _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 Bi Bi 5.7832(23) . 1_455 N Bi Bi 5.7832(23) . 1_545 N Bi Bi 5.7832(23) . 1_554 N Bi Bi 5.7832(23) . 1_556 N Bi Bi 5.7832(23) . 1_565 N Bi Bi 5.7832(23) . 1_655 N Bi Bi 4.0893(12) . 101_544 N Bi Bi 4.0893(12) . 101_545 N Bi Bi 4.0893(12) . 101_554 N Bi Bi 4.0893(12) . 101_555 N Bi Bi 4.0893(12) . 201_454 N Bi Bi 4.0893(12) . 201_455 N Bi Bi 4.0893(12) . 201_554 N Bi Bi 4.0893(12) . 201_555 N Bi Bi 4.0893(16) . 301_445 N Bi Bi 4.0893(16) . 301_455 N Bi Bi 4.0893(16) . 301_545 N Bi Bi 4.0893(16) . 301_555 N Bi F1 2.8916(12) . 101_444 N Bi F1 2.8916(12) . 101_544 N Bi F1 2.8916(12) . 201_444 N Bi F1 2.8916(12) . 201_454 N Bi F1 2.8916(12) . 301_444 N Bi F1 2.8916(12) . 301_445 N Bi F2 2.5042(8) . 1_555 N Bi F2 2.5042(8) . 4_555 N Bi F2 2.5042(8) . 5_555 N Bi F2 2.5042(8) . 6_555 N Bi F2 2.5042(8) . 7_555 N Bi F2 2.5042(8) . 8_555 N Bi F2 2.5042(8) . 9_555 N Bi F2 2.5042(8) . -1_555 N F1 Bi 2.8916(12) . 101_555 N F1 Bi 2.8916(12) . 101_655 N F1 Bi 2.8916(12) . 201_555 N F1 Bi 2.8916(12) . 201_565 N F1 Bi 2.8916(12) . 301_555 N F1 Bi 2.8916(12) . 301_556 N F1 F2 2.5042(8) . 1_555 N F1 F2 2.5042(8) . 4_556 N F1 F2 2.5042(8) . 5_655 N F1 F2 2.5042(8) . 6_565 N F1 F2 2.5042(8) . 7_656 N F1 F2 2.5042(8) . 8_665 N F1 F2 2.5042(8) . 9_566 N F1 F2 2.5042(8) . -1_666 N F2 Bi 2.5042(8) . 1_555 N F2 Bi 2.5042(8) . 101_555 N F2 Bi 2.5042(8) . 201_555 N F2 Bi 2.5042(8) . 301_555 N F2 F1 2.5042(8) . 1_555 N F2 F1 2.5042(8) . 101_544 N F2 F1 2.5042(8) . 201_454 N F2 F1 2.5042(8) . 301_445 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 F2 Bi F2 70.529(31) 1_555 . 4_555 N F2 Bi F2 70.529(15) 1_555 . 5_555 N F2 Bi F2 70.529(15) 1_555 . 6_555 N F2 Bi F2 109.471(15) 1_555 . 7_555 N F2 Bi F2 109.471(31) 1_555 . 8_555 N F2 Bi F2 109.471(15) 1_555 . 9_555 N F2 Bi F2 180.0 1_555 . -1_555 N F2 Bi F2 109.471(15) 4_555 . 5_555 N F2 Bi F2 109.471(15) 4_555 . 6_555 N F2 Bi F2 70.529(15) 4_555 . 7_555 N F2 Bi F2 179.972 4_555 . 8_555 N F2 Bi F2 70.529(15) 4_555 . 9_555 N F2 Bi F2 109.471(31) 4_555 . -1_555 N F2 Bi F2 109.471(31) 5_555 . 6_555 N F2 Bi F2 70.529(31) 5_555 . 7_555 N F2 Bi F2 70.529(15) 5_555 . 8_555 N F2 Bi F2 179.972 5_555 . 9_555 N F2 Bi F2 109.471(15) 5_555 . -1_555 N F2 Bi F2 179.972 6_555 . 7_555 N F2 Bi F2 70.529(15) 6_555 . 8_555 N F2 Bi F2 70.529(31) 6_555 . 9_555 N F2 Bi F2 109.471(15) 6_555 . -1_555 N F2 Bi F2 109.471(15) 7_555 . 8_555 N F2 Bi F2 109.471(31) 7_555 . 9_555 N F2 Bi F2 70.529(15) 7_555 . -1_555 N F2 Bi F2 109.471(15) 8_555 . 9_555 N F2 Bi F2 70.529(31) 8_555 . -1_555 N F2 Bi F2 70.529(15) 9_555 . -1_555 N Bi F2 Bi 109.471(15) 1_555 . 101_555 N Bi F2 Bi 109.471(15) 1_555 . 201_555 N Bi F2 Bi 109.471(31) 1_555 . 301_555 N Bi F2 Bi 109.471(31) 101_555 . 201_555 N Bi F2 Bi 109.471(15) 101_555 . 301_555 N Bi F2 Bi 109.471(15) 201_555 . 301_555 N # Powder diffraction data for histogram 1 data_PCA21-295_p_01 _pd_block_id 2006-10-23T09:20|PCA21-295_H_01|Emma_McCabe|NPD-NFL #============================================================================== # 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 'Neutronforskning Laboratory, Studsvik, Sweden' _pd_calibration_special_details . _diffrn_ambient_temperature 295 _diffrn_source 'reactor, neutrons' _diffrn_source_target . _diffrn_source_type 'NPD-NFL, Studsvik' _diffrn_measurement_device_type ? _diffrn_detector '35 3He detectors' _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # 10. Specimen size and mounting information # phase table loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% _pd_proc_ls_profile_function _pd_proc_ls_peak_cutoff 1 2006-10-23T09:20|PCA21-295_phase1|Emma_McCabe|| 97.35 ; 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) = 2114.990 #2(GV) = ******** #3(GW) = 254.820 #4(LX) = 0.000 #5(LY) = 21.457 #6(trns) = 0.000 #7(asym) = 8.1104 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.01000 2 2006-10-23T09:20|PCA21-295_phase2|Emma_McCabe|| 1.91(15) ; CW Profile function number 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 2463.720 #2(V) = ******** #3(W) = 284.711 #4(asym) = 4.8082 #5(F1) = 0.000 #6(F2) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00500 3 2006-10-23T09:20|PCA21-295_phase3|Emma_McCabe|| 0.73(7) ; CW Profile function number 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 2463.720 #2(V) = ******** #3(W) = 284.711 #4(asym) = 4.8082 #5(F1) = 0.000 #6(F2) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00500 loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Bi 0.8533 International_Tables_Vol_C Nb 0.7054 International_Tables_Vol_C O 0.5805 International_Tables_Vol_C F 0.5654 International_Tables_Vol_C _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.47027 _pd_proc_ls_prof_R_factor 0.0409 _pd_proc_ls_prof_wR_factor 0.0541 _pd_proc_ls_prof_wR_expected 0.0410 _refine_ls_R_Fsqd_factor 0.04295 _pd_proc_ls_background_function ; GSAS Background function number 7 with 30 terms. Linear interpolation 1: 390.696 2: 354.149 3: 329.674 4: 329.856 5: 344.503 6: 371.189 7: 325.162 8: 359.854 9: 418.529 10: 347.100 11: 414.189 12: 379.061 13: 347.147 14: 392.660 15: 403.695 16: 386.190 17: 378.636 18: 373.560 19: 427.038 20: 419.116 21: 421.777 22: 443.020 23: 481.480 24: 482.023 25: 531.588 26: 517.422 27: 491.952 28: 499.170 29: 514.822 30: 472.233 ; _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 _pd_proc_info_datetime 2006-10-23T09:20:23 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 0.0 _pd_meas_2theta_range_max 135.92 _pd_meas_2theta_range_inc 0.08 _pd_proc_2theta_range_min -0.044 _pd_proc_2theta_range_max 135.876 _pd_proc_2theta_range_inc 0.08 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 66.0 . . . 66.0 . . . 89.0 . . . 67.0 . . . 86.0 . . . 72.0 . . . 61.0 . . . 65.0 . . . 70.0 . . . 54.0 . . . 48.0 . . . 60.0 . . . 68.0 . . . 66.0 . . . 47.0 . . . 48.0 . . . 66.0 . . . 74.0 . . . 91.0 . . . 100.0 . . . 134.0 . . . 159.0 . . . 187.0 . . . 219.0 . . . 308.0 . . . 356.0 . . . 410.0 . . . 394.0 . . . 472.0 . . . 503.0 . . . 547.0 . . . 566.0 . . . 503.0 . . . 547.0 . . . 568.0 . . . 542.0 . . . 520.0 . . . 531.0 . . . 554.0 . . . 540.0 . . . 562.0 . . . 542.0 . . . 528.0 . . . 527.0 . . . 458.0 . . . 518.0 . . . 523.0 . . . 492.0 . . . 484.0 . . . 470.0 . . . 499.0 . . . 459.0 . . . 455.0 . . . 427.0 . . . 424.0 . . . 440.0 . . . 411.0 . . . 395.0 . . . 407.0 . . . 359.0 . . . 417.0 . . . 408.0 . . . 418.0 . . . 422.0 0.002370 390.69601 422.63766 376.0 0.002660 390.04779 416.14255 398.0 0.002513 389.39954 406.46490 390.0 0.002564 388.75131 397.50723 390.0 0.002564 388.10309 391.61572 384.0 0.002604 387.45483 388.59122 423.0 0.002364 386.80661 387.14676 395.0 0.002532 386.15839 386.29031 377.0 0.002653 385.51013 385.59103 396.0 0.002525 384.86191 384.86191 381.0 0.002625 384.21365 384.21365 367.0 0.002725 383.56543 383.56543 382.0 0.002618 382.91721 382.91721 368.0 0.002717 382.26895 382.26895 389.0 0.002571 381.62073 381.62073 370.0 0.002703 380.97250 380.97250 373.0 0.002681 380.32425 380.32425 377.0 0.002653 379.67603 379.67603 366.0 0.002732 379.02780 379.02780 392.0 0.002551 378.37955 378.37955 376.0 0.002660 377.73132 377.73132 401.0 0.002494 377.08310 377.08310 376.0 0.002660 376.43484 376.43484 362.0 0.002762 375.78662 375.78662 363.0 0.002755 375.13837 375.13837 376.0 0.002660 374.49014 374.49014 385.0 0.002597 373.84192 373.84192 383.0 0.002611 373.19366 373.19366 379.0 0.002639 372.54544 372.54544 384.0 0.002604 371.89722 371.89722 345.0 0.002899 371.24896 371.24896 383.0 0.002611 370.60074 370.60074 397.0 0.002519 369.95251 369.95251 376.0 0.002660 369.30426 369.30426 360.0 0.002778 368.65604 368.65604 367.0 0.002725 368.00778 368.00778 351.0 0.002849 367.35956 367.35956 396.0 0.002525 366.71133 366.71133 385.0 0.002597 366.06308 366.06308 376.0 0.002660 365.41486 365.41486 351.0 0.002849 364.76663 364.76663 363.0 0.002755 364.11838 364.11838 394.0 0.002538 363.47015 363.47015 411.0 0.002433 362.82193 362.82193 373.0 0.002681 362.17368 362.17368 383.0 0.002611 361.52545 361.52545 368.0 0.002717 360.87720 360.87720 345.0 0.002899 360.22897 360.22897 402.0 0.002488 359.58075 359.58075 372.0 0.002688 358.93250 358.93250 386.0 0.002591 358.28427 358.28427 370.0 0.002703 357.63605 357.63605 350.0 0.002857 356.98779 356.98779 356.0 0.002809 356.33957 356.33957 354.0 0.002825 355.69135 356.05405 329.0 0.003040 355.04309 355.91208 396.0 0.002525 354.39487 356.72339 360.0 0.002778 353.87955 359.54883 360.0 0.002778 353.44543 365.06760 358.0 0.002793 353.01132 372.87860 360.0 0.002778 352.57721 381.61102 364.0 0.002747 352.14310 389.95688 378.0 0.002646 351.70898 396.93979 427.0 0.002342 351.27487 399.38055 372.0 0.002688 350.84076 393.16452 418.0 0.002392 350.40665 379.39355 388.0 0.002577 349.97253 365.01886 350.0 0.002857 349.53842 355.48062 369.0 0.002710 349.10431 351.01041 326.0 0.003067 348.67017 349.29822 344.0 0.002907 348.23605 348.23605 332.0 0.003012 347.80194 347.80194 329.0 0.003040 347.36783 347.36783 309.0 0.003236 346.93372 346.93372 334.0 0.002994 346.49963 346.49963 326.0 0.003067 346.06552 346.06552 307.0 0.003257 345.63141 345.63141 305.0 0.003279 345.19730 345.19730 358.0 0.002793 344.76318 344.76318 338.0 0.002959 344.32907 344.32907 317.0 0.003155 343.89496 343.89496 344.0 0.002907 343.46082 343.46082 348.0 0.002874 343.02670 343.02670 317.0 0.003155 342.59259 342.59259 335.0 0.002985 342.15848 342.15848 348.0 0.002874 341.72437 341.72437 362.0 0.002762 341.29025 341.29025 378.0 0.002646 340.85614 340.85614 350.0 0.002857 340.42203 340.42203 358.0 0.002793 339.98792 339.98792 351.0 0.002849 339.55380 339.55380 322.0 0.003106 339.11969 339.11969 314.0 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0.001435 509.50836 701.91968 645.0 0.001550 509.05658 689.30011 679.0 0.001473 508.60483 677.58105 649.0 0.001541 508.15305 666.75427 663.0 0.001508 507.70132 656.89600 653.0 0.001531 507.24954 647.73425 641.0 0.001560 506.79776 639.31451 661.0 0.001513 506.34601 631.57074 600.0 0.001667 505.89426 624.44049 546.0 0.001832 505.44250 617.64154 611.0 0.001637 504.99072 613.09113 596.0 0.001678 504.53894 607.66968 516.0 0.001938 504.08719 602.78381 578.0 0.001730 503.63547 598.29834 585.0 0.001709 503.18369 594.35193 583.0 0.001715 502.73190 591.03137 544.0 0.001838 502.28015 588.38177 567.0 0.001764 501.82840 586.23511 579.0 0.001727 501.37665 584.58759 619.0 0.001616 500.92487 583.55377 551.0 0.001815 500.47308 583.15521 556.0 0.001799 500.02136 583.32623 551.0 0.001815 499.56958 583.98560 580.0 0.001724 499.11783 586.10474 541.0 0.001848 498.66605 588.10614 586.0 0.001706 498.21432 590.62238 593.0 0.001686 497.76254 593.59723 563.0 0.001776 497.31079 595.60364 568.0 0.001761 496.85901 599.35095 588.0 0.001701 496.40729 603.27710 623.0 0.001605 495.95551 607.40186 617.0 0.001621 495.50372 611.56738 607.0 0.001647 495.05197 614.82617 670.0 0.001493 494.60022 617.95410 664.0 0.001506 494.14847 621.75769 623.0 0.001605 493.69669 625.25494 603.0 0.001658 493.24490 628.34375 636.0 0.001572 492.79315 631.10400 643.0 0.001555 492.34140 633.38580 668.0 0.001497 491.96967 635.53809 608.0 0.001645 492.09769 637.87573 662.0 0.001511 492.22574 639.91681 637.0 0.001570 492.35373 641.74432 677.0 0.001477 492.48178 643.85327 654.0 0.001529 492.60980 646.13318 657.0 0.001522 492.73782 648.01324 660.0 0.001515 492.86584 650.84088 711.0 0.001406 492.99387 654.10760 663.0 0.001508 493.12189 658.01331 645.0 0.001550 493.24994 662.43683 668.0 0.001497 493.37796 667.47845 712.0 0.001404 493.50598 673.18030 680.0 0.001471 493.63400 679.49390 685.0 0.001460 493.76202 686.36462 678.0 0.001475 493.89005 693.70905 687.0 0.001456 494.01807 701.41620 734.0 0.001362 494.14612 709.42517 710.0 0.001408 494.27414 717.43365 707.0 0.001414 494.40216 725.33411 724.0 0.001381 494.53018 733.00507 797.0 0.001255 494.65820 740.10260 801.0 0.001248 494.78625 746.49567 723.0 0.001383 494.91428 751.97723 781.0 0.001280 495.04230 756.34027 803.0 0.001245 495.17032 759.65253 818.0 0.001222 495.29834 761.65967 765.0 0.001307 495.42636 762.39648 747.0 0.001339 495.55438 761.73737 754.0 0.001326 495.68243 760.05084 811.0 0.001233 495.81046 757.31000 766.0 0.001305 495.93848 753.64185 791.0 0.001264 496.06650 749.17963 766.0 0.001305 496.19452 744.08545 754.0 0.001326 496.32254 738.51324 766.0 0.001305 496.45059 732.58044 748.0 0.001337 496.57858 726.38507 765.0 0.001307 496.70663 720.05432 724.0 0.001381 496.83466 713.62537 727.0 0.001376 496.96268 707.19714 671.0 0.001490 497.09070 700.75916 706.0 0.001416 497.21872 694.33508 709.0 0.001410 497.34677 687.91010 636.0 0.001572 497.47479 681.51984 700.0 0.001429 497.60281 675.13776 648.0 0.001543 497.73083 668.80365 691.0 0.001447 497.85886 662.49121 663.0 0.001508 497.98688 656.18402 623.0 0.001605 498.11493 649.94678 686.0 0.001458 498.24295 643.81390 636.0 0.001572 498.37097 637.82373 635.0 0.001575 498.49899 631.48071 632.0 0.001582 498.62701 625.90680 652.0 0.001534 498.75504 620.65387 612.0 0.001634 498.88306 615.60522 663.0 0.001508 499.01111 610.81433 611.0 0.001637 499.13913 606.36719 646.0 0.001548 499.38065 602.01947 549.0 0.001821 499.65826 598.35089 579.0 0.001727 499.93588 594.97516 579.0 0.001727 500.21353 591.99103 585.0 0.001709 500.49112 589.16614 557.0 0.001795 500.76874 586.58081 602.0 0.001661 501.04636 584.20386 569.0 0.001757 501.32401 582.01111 574.0 0.001742 501.60159 579.97632 567.0 0.001764 501.87921 578.04468 546.0 0.001832 502.15686 576.12036 618.0 0.001618 502.43448 574.43890 545.0 0.001835 502.71207 572.83960 578.0 0.001730 502.98969 571.30609 546.0 0.001832 503.26733 569.84247 569.0 0.001757 503.54495 568.51917 542.0 0.001845 503.82257 567.05951 517.0 0.001934 504.10019 565.76044 579.0 0.001727 504.37784 564.58435 516.0 0.001938 504.65540 563.37427 617.0 0.001621 504.93301 562.20392 598.0 0.001672 505.21066 561.07123 545.0 0.001835 505.48828 558.48828 570.0 0.001754 505.76590 557.42334 540.0 0.001852 506.04352 556.36121 552.0 0.001812 506.32117 555.35278 510.0 0.001961 506.59879 554.46948 500.0 0.002000 506.87637 554.16931 528.0 0.001894 507.15399 553.39673 543.0 0.001842 507.43161 552.68018 525.0 0.001905 507.70923 552.02679 518.0 0.001931 507.98688 551.44183 532.0 0.001880 508.26450 550.93164 599.0 0.001669 508.54211 550.89819 531.0 0.001883 508.81973 550.56464 544.0 0.001838 509.09732 550.38928 558.0 0.001792 509.37494 550.28192 512.0 0.001953 509.65256 550.23364 545.0 0.001835 509.93021 550.28387 516.0 0.001938 510.20782 550.27429 528.0 0.001894 510.48544 550.81647 563.0 0.001776 510.76306 551.19159 576.0 0.001736 511.04071 551.64905 556.0 0.001799 511.31833 552.18823 579.0 0.001727 511.59589 552.80469 547.0 0.001828 511.87354 553.51196 556.0 0.001799 512.15112 553.91992 588.0 0.001701 512.42877 554.36279 555.0 0.001802 512.70642 555.20972 549.0 0.001821 512.98401 556.07874 557.0 0.001795 513.26166 556.95935 551.0 0.001815 513.53931 557.68842 598.0 0.001672 513.81683 559.37256 565.0 0.001770 514.09448 560.31610 572.0 0.001748 514.37213 561.17999 555.0 0.001802 514.64972 562.01770 545.0 0.001835 514.53540 562.46185 582.0 0.001718 513.77997 562.21631 577.0 0.001733 513.02460 561.97064 502.0 0.001992 512.26917 561.68304 545.0 0.001835 511.51389 561.38055 571.0 0.001751 510.75845 561.06903 574.0 0.001742 510.00305 560.69226 598.0 0.001672 509.24762 560.35797 601.0 0.001664 508.49219 560.07123 580.0 0.001724 507.73679 559.85645 581.0 0.001721 506.98135 559.74060 646.0 0.001548 506.22595 559.46826 575.0 0.001739 505.47052 559.32788 551.0 0.001815 504.71524 559.30981 587.0 0.001704 503.95984 559.36688 554.0 0.001805 503.20441 559.49884 557.0 0.001795 502.44901 559.83649 535.0 0.001869 501.69357 560.35120 560.0 0.001786 500.93814 561.05090 561.0 0.001783 500.18274 561.95544 558.0 0.001792 499.42731 563.08466 520.0 0.001923 498.67203 564.45538 560.0 0.001786 497.91656 566.08264 561.0 0.001783 497.16113 567.91632 603.0 0.001658 496.40570 570.08386 579.0 0.001727 495.65030 572.54675 630.0 0.001587 494.89487 575.29767 548.0 0.001825 494.13947 578.26178 592.0 0.001689 493.38403 581.58490 587.0 0.001704 492.62875 585.18127 573.0 0.001745 491.87335 589.27911 590.0 0.001695 491.11792 593.33417 605.0 0.001653 490.36252 597.65723 604.0 0.001656 489.60709 602.17065 602.0 0.001661 488.85165 606.84180 554.0 0.001805 488.09625 611.63293 666.0 0.001502 487.34082 616.50311 649.0 0.001541 486.58542 621.40723 630.0 0.001587 485.83014 626.29681 680.0 0.001471 485.07471 631.12170 650.0 0.001538 484.31931 635.83026 649.0 0.001541 483.56387 640.37836 670.0 0.001493 482.80847 644.71747 656.0 0.001524 482.05304 648.78326 626.0 0.001597 481.29764 652.51190 642.0 0.001558 480.54221 655.85626 656.0 0.001524 479.78693 658.88525 638.0 0.001567 479.03152 661.51410 643.0 0.001555 478.27609 663.72821 644.0 0.001553 477.52066 665.51941 696.0 0.001437 476.76526 666.88837 661.0 0.001513 476.00983 667.84143 638.0 0.001567 475.25443 668.36871 659.0 0.001517 474.49899 668.53802 716.0 0.001397 473.74371 668.34845 643.0 0.001555 472.98831 667.82898 652.0 0.001534 472.23300 667.01135 670.0 . . . _pd_meas_number_of_points 1700 _pd_proc_number_of_points 1700 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 2 0 1 o 0.576 0.614 0.00 8.32922 1.30 0 3 0 1 o 0.667 1.069 180.00 5.55281 0.67 1 1 0 1 o 0.318 0.271 0.00 5.16011 0.55 1 2 0 1 o 1.421 0.545 180.00 4.54701 1.92 0 4 0 1 o 21.545 24.300 0.00 4.16461 12.27 1 3 0 1 o 0.000 0.188 0.00 3.88120 0.00 1 1 1 1 o 7.094 7.477 111.02 3.73993 13.08 1 2 1 1 o 0.494 0.312 163.27 3.48567 0.79 0 5 0 1 o 7.673 4.747 0.00 3.33169 2.82 1 1 1 3 o 2.245 1.280 0.00 3.33894 0.14 1 4 0 1 o 5.146 3.311 -180.00 3.30392 3.72 1 1 1 2 o 12.084 9.131 0.00 3.23545 2.40 1 3 1 1 o 43.784 43.416 -97.47 3.15718 58.02 2 0 0 3 o 1.362 1.265 0.00 2.89160 0.05 1 5 0 1 o 0.644 0.095 180.00 2.83933 0.35 1 4 1 1 o 0.305 0.116 -139.07 2.82225 0.33 2 0 0 2 o 0.970 1.006 0.00 2.80198 0.11 0 6 0 1 o 47.783 48.469 180.00 2.77641 12.35 0 0 2 1 o 20.273 21.669 8.91 2.71409 5.01 2 0 0 1 o 21.504 23.063 0.00 2.71352 5.32 0 1 2 1 o 1.011 0.610 157.86 2.67877 0.49 2 1 0 1 o 0.114 0.067 180.00 2.67822 0.05 0 2 2 1 o 0.790 0.174 146.90 2.58054 0.35 2 2 0 1 o 0.260 0.058 180.00 2.58006 0.12 1 5 1 1 o 30.589 29.383 -82.45 2.51593 26.18 1 6 0 1 o 1.914 1.958 0.00 2.47173 0.79 0 3 2 1 o 2.408 2.286 -40.93 2.43840 0.97 2 3 0 1 o 0.193 0.185 0.00 2.43799 0.08 2 0 1 1 o 6.122 5.781 -132.61 2.42715 2.45 1 1 2 1 o 3.637 4.423 94.65 2.40208 2.85 2 1 1 1 o 0.817 0.999 -154.70 2.40179 0.64 0 7 0 1 o 3.790 4.047 180.00 2.37978 0.73 1 2 2 1 o 2.532 2.002 178.83 2.33050 1.87 2 2 1 1 o 5.471 4.304 10.94 2.33023 4.05 0 4 2 1 o 125.704 123.123 -163.67 2.27384 44.40 2 4 0 1 o 128.816 126.289 -180.00 2.27350 45.48 1 6 1 1 o 0.412 0.638 14.59 2.24950 0.29 1 3 2 1 o 2.192 3.315 -91.12 2.22421 1.49 2 3 1 1 o 0.757 1.143 -92.96 2.22397 0.51 1 7 0 1 o 0.000 1.374 0.00 2.17945 0.00 0 5 2 1 o 0.024 0.134 153.01 2.10425 0.01 2 5 0 1 o 0.076 0.392 180.00 2.10398 0.02 1 4 2 1 o 0.283 0.474 -21.31 2.09720 0.17 2 4 1 1 o 1.631 2.697 166.74 2.09700 0.99 0 8 0 1 o 88.402 81.479 0.00 2.08230 13.24 2 2 0 3 o 117.699 94.628 0.00 2.04467 4.44 1 7 1 1 o 10.675 8.405 -77.58 2.02251 6.06 2 2 0 2 o 31.568 27.468 0.00 1.98130 3.70 1 5 2 1 o 5.910 3.767 118.22 1.96193 3.17 2 5 1 1 o 1.953 1.249 160.81 1.96177 1.05 1 8 0 1 o 3.558 3.568 -180.00 1.94411 0.94 0 6 2 1 o 92.472 92.859 169.86 1.94081 24.33 2 6 0 1 o 79.871 80.204 180.00 1.94060 21.01 2 0 2 1 o 388.048 383.991 7.48 1.91895 100.00 2 1 2 1 o 0.078 0.080 123.85 1.90634 0.04 2 2 2 1 o 5.518 5.492 -22.17 1.86996 2.71 0 9 0 1 o 3.260 4.691 0.00 1.85094 0.39 1 8 1 1 o 0.354 0.705 -120.63 1.83027 0.17 1 6 2 1 o 0.380 0.782 130.67 1.82746 0.18 2 6 1 1 o 1.755 3.605 20.23 1.82733 0.83 2 3 2 1 o 0.711 0.671 -133.75 1.81370 0.33 3 1 0 1 o 1.119 0.871 0.00 1.79844 0.26 0 7 2 1 o 1.116 1.493 36.03 1.78935 0.25 2 7 0 1 o 1.836 2.489 0.00 1.78918 0.42 3 2 0 1 o 4.823 10.145 180.00 1.76780 1.07 1 9 0 1 o 0.146 0.134 0.00 1.75185 0.03 2 4 2 1 o 27.466 24.168 -9.13 1.74283 11.90 3 1 1 3 o 1.291 1.165 0.00 1.74370 0.07 3 3 0 1 o 0.601 0.277 180.00 1.72004 0.13 1 1 3 1 o 10.888 10.486 136.68 1.70746 4.55 3 1 1 1 o 9.416 9.153 104.57 1.70718 3.93 1 7 2 1 o 4.526 4.730 -128.40 1.69936 1.87 2 7 1 1 o 3.930 4.103 88.17 1.69926 1.63 1 2 3 1 o 2.592 2.330 -164.60 1.68118 1.05 3 2 1 1 o 2.137 1.922 135.97 1.68091 0.87 3 1 1 2 o 15.076 13.391 0.00 1.68966 2.65 1 9 1 1 o 133.023 129.155 95.83 1.66718 53.26 0 10 0 1 o 3.653 3.567 180.00 1.66584 0.37 2 5 2 1 o 4.623 4.587 -10.33 1.66285 1.84 3 4 0 1 o 0.331 0.337 -180.00 1.65924 0.07 2 2 2 3 o 1.197 1.151 0.00 1.66947 0.02 0 8 2 1 o 34.146 36.094 172.71 1.65209 6.73 2 8 0 1 o 30.641 32.382 -180.00 1.65196 6.04 1 3 3 1 o 66.364 64.040 -103.09 1.63994 25.81 3 3 1 1 o 53.401 51.508 -95.86 1.63969 20.77 2 2 2 2 o 1.259 1.661 0.00 1.61773 0.07 1 10 0 1 o 1.849 1.485 0.00 1.59251 0.34 3 5 0 1 o 1.325 1.177 180.00 1.58978 0.24 1 4 3 1 o 0.015 0.015 127.99 1.58699 0.01 3 4 1 1 o 0.210 0.206 -8.57 1.58676 0.08 1 8 2 1 o 4.749 4.887 -15.98 1.58048 1.73 2 8 1 1 o 1.840 1.892 -132.31 1.58039 0.67 2 6 2 1 o 28.674 28.976 177.28 1.57859 10.44 0 9 2 1 o 3.812 4.115 160.30 1.52918 0.66 2 9 0 1 o 2.386 2.583 180.00 1.52908 0.41 1 10 1 1 o 0.067 0.075 -5.69 1.52810 0.02 1 5 3 1 o 9.566 10.984 -58.81 1.52590 3.29 3 5 1 1 o 10.542 12.120 -72.98 1.52569 3.62 3 6 0 1 o 0.076 0.081 0.00 1.51567 0.01 0 11 0 1 o 9.607 10.172 180.00 1.51440 0.81 2 0 3 1 o 2.028 1.890 -37.76 1.50541 0.34 2 1 3 1 o 0.348 0.325 -63.16 1.49930 0.12 3 1 2 1 o 3.567 3.343 -35.67 1.49918 1.19 2 7 2 1 o 3.588 3.967 135.29 1.49380 1.19 2 2 3 1 o 2.376 2.086 -167.77 1.48141 0.78 3 2 2 1 o 7.048 6.180 -168.54 1.48129 2.30 1 9 2 1 o 2.300 2.098 75.92 1.47187 0.74 2 9 1 1 o 3.101 2.829 148.71 1.47180 1.00 1 6 3 1 o 1.942 1.656 74.14 1.46001 0.62 3 6 1 1 o 0.327 0.279 168.73 1.45983 0.10 1 11 0 1 o 9.517 8.006 0.00 1.45868 1.52 2 3 3 1 o 0.930 0.769 -44.46 1.45296 0.29 3 3 2 1 o 3.025 2.506 94.24 1.45285 0.96 3 7 0 1 o 3.916 4.579 -180.00 1.44016 0.61 4 0 0 3 o 76.897 86.101 0.00 1.44580 0.79 0 10 2 1 o 37.702 36.658 179.60 1.41975 5.74 2 10 0 1 o 36.828 35.846 -180.00 1.41967 5.61 2 4 3 1 o 1.192 1.203 59.77 1.41575 0.36 3 4 2 1 o 5.555 5.610 169.91 1.41565 1.68 2 8 2 1 o 55.484 54.855 23.02 1.41112 16.73 1 11 1 1 o 13.335 12.553 86.34 1.40870 4.01 1 7 3 1 o 10.602 9.316 -67.93 1.39215 3.13 3 7 1 1 o 11.194 9.881 -88.88 1.39200 3.30 0 12 0 1 o 115.253 111.111 0.00 1.38820 8.46 4 0 0 2 o 18.580 13.924 0.00 1.40099 0.59 1 10 2 1 o 0.474 0.655 148.91 1.37352 0.14 2 10 1 1 o 1.518 2.102 38.79 1.37347 0.44 2 5 3 1 o 1.339 1.928 10.23 1.37187 0.39 3 5 2 1 o 1.158 1.669 -96.68 1.37177 0.33 3 8 0 1 o 3.497 4.391 0.00 1.36564 0.50 0 0 4 1 o 244.776 259.041 12.00 1.35704 17.33 4 0 0 1 o 266.645 282.198 0.00 1.35676 18.88 0 1 4 1 o 1.270 1.391 -171.57 1.35256 0.18 4 1 0 1 o 0.035 0.038 0.00 1.35228 0.00 1 12 0 1 o 2.544 2.966 -180.00 1.34490 0.36 0 2 4 1 o 13.323 14.070 -15.50 1.33938 1.85 4 2 0 1 o 6.992 7.360 0.00 1.33911 0.97 2 9 2 1 o 3.091 3.092 0.08 1.33221 0.85 1 8 3 1 o 1.984 2.089 -86.39 1.32450 0.54 3 8 1 1 o 1.298 1.365 -60.26 1.32437 0.35 2 6 3 1 o 0.780 0.809 -166.58 1.32339 0.21 3 6 2 1 o 1.487 1.540 6.14 1.32331 0.40 0 11 2 1 o 1.946 1.981 -61.34 1.32246 0.26 2 11 0 1 o 0.003 0.003 180.00 1.32240 0.00 3 3 1 3 o 0.995 1.060 0.00 1.32676 0.04 0 3 4 1 o 0.323 0.302 -39.38 1.31825 0.04 4 3 0 1 o 1.230 1.147 180.00 1.31799 0.17 4 0 1 1 o 10.122 9.294 -38.41 1.31627 1.37 1 1 4 1 o 9.809 8.704 -54.00 1.31242 2.64 4 1 1 1 o 2.301 2.034 -40.65 1.31218 0.62 1 12 1 1 o 0.454 0.378 -79.96 1.30543 0.12 1 2 4 1 o 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