#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'afurfuralFlat_2_7' _cell_length_a 11.04180 _cell_length_b 11.04180 _cell_length_c 24.01560 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Pd1 1.0 0.171860 0.319080 0.033400 Biso 1.000000 Pd Pd2 1.0 0.005190 0.985750 0.127250 Biso 1.000000 Pd Pd3 1.0 0.338520 0.152420 0.221100 Biso 1.000000 Pd Pd4 1.0 0.171860 0.319080 0.314950 Biso 1.000000 Pd Pd5 1.0 0.005190 0.985750 0.408810 Biso 1.000000 Pd Pd6 1.0 0.171860 0.069080 0.033400 Biso 1.000000 Pd Pd7 1.0 0.005190 0.235750 0.127250 Biso 1.000000 Pd Pd8 1.0 0.338520 0.402420 0.221100 Biso 1.000000 Pd Pd9 1.0 0.171860 0.069080 0.314950 Biso 1.000000 Pd Pd10 1.0 0.005190 0.235750 0.408810 Biso 1.000000 Pd Pd11 1.0 0.421860 0.069080 0.033400 Biso 1.000000 Pd Pd12 1.0 0.255190 0.235750 0.127250 Biso 1.000000 Pd Pd13 1.0 0.088520 0.402420 0.221100 Biso 1.000000 Pd Pd14 1.0 0.421860 0.069080 0.314950 Biso 1.000000 Pd Pd15 1.0 0.255190 0.235750 0.408810 Biso 1.000000 Pd Pd16 1.0 0.421860 0.319080 0.033400 Biso 1.000000 Pd Pd17 1.0 0.255190 0.985750 0.127250 Biso 1.000000 Pd Pd18 1.0 0.088520 0.152420 0.221100 Biso 1.000000 Pd Pd19 1.0 0.421860 0.319080 0.314950 Biso 1.000000 Pd Pd20 1.0 0.255190 0.985750 0.408810 Biso 1.000000 Pd Pd21 1.0 0.671860 0.319080 0.033400 Biso 1.000000 Pd Pd22 1.0 0.505190 0.985750 0.127250 Biso 1.000000 Pd Pd23 1.0 0.838520 0.152420 0.221100 Biso 1.000000 Pd Pd24 1.0 0.671860 0.319080 0.314950 Biso 1.000000 Pd Pd25 1.0 0.505190 0.985750 0.408810 Biso 1.000000 Pd Pd26 1.0 0.671860 0.069080 0.033400 Biso 1.000000 Pd Pd27 1.0 0.505190 0.235750 0.127250 Biso 1.000000 Pd Pd28 1.0 0.838520 0.402420 0.221100 Biso 1.000000 Pd Pd29 1.0 0.671860 0.069080 0.314950 Biso 1.000000 Pd Pd30 1.0 0.505190 0.235750 0.408810 Biso 1.000000 Pd Pd31 1.0 0.921860 0.069080 0.033400 Biso 1.000000 Pd Pd32 1.0 0.755190 0.235750 0.127250 Biso 1.000000 Pd Pd33 1.0 0.588520 0.402420 0.221100 Biso 1.000000 Pd Pd34 1.0 0.921860 0.069080 0.314950 Biso 1.000000 Pd Pd35 1.0 0.755190 0.235750 0.408810 Biso 1.000000 Pd Pd36 1.0 0.921860 0.319080 0.033400 Biso 1.000000 Pd Pd37 1.0 0.755190 0.985750 0.127250 Biso 1.000000 Pd Pd38 1.0 0.588520 0.152420 0.221100 Biso 1.000000 Pd Pd39 1.0 0.921860 0.319080 0.314950 Biso 1.000000 Pd Pd40 1.0 0.755190 0.985750 0.408810 Biso 1.000000 Pd Pd41 1.0 0.171860 0.819080 0.033400 Biso 1.000000 Pd Pd42 1.0 0.005190 0.485750 0.127250 Biso 1.000000 Pd Pd43 1.0 0.338520 0.652420 0.221100 Biso 1.000000 Pd Pd44 1.0 0.171860 0.819080 0.314950 Biso 1.000000 Pd Pd45 1.0 0.005190 0.485750 0.408810 Biso 1.000000 Pd Pd46 1.0 0.171860 0.569080 0.033400 Biso 1.000000 Pd Pd47 1.0 0.005190 0.735750 0.127250 Biso 1.000000 Pd Pd48 1.0 0.338520 0.902420 0.221100 Biso 1.000000 Pd Pd49 1.0 0.171860 0.569080 0.314950 Biso 1.000000 Pd Pd50 1.0 0.005190 0.735750 0.408810 Biso 1.000000 Pd Pd51 1.0 0.421860 0.569080 0.033400 Biso 1.000000 Pd Pd52 1.0 0.255190 0.735750 0.127250 Biso 1.000000 Pd Pd53 1.0 0.088520 0.902420 0.221100 Biso 1.000000 Pd Pd54 1.0 0.421860 0.569080 0.314950 Biso 1.000000 Pd Pd55 1.0 0.255190 0.735750 0.408810 Biso 1.000000 Pd Pd56 1.0 0.421860 0.819080 0.033400 Biso 1.000000 Pd Pd57 1.0 0.255190 0.485750 0.127250 Biso 1.000000 Pd Pd58 1.0 0.088520 0.652420 0.221100 Biso 1.000000 Pd Pd59 1.0 0.421860 0.819080 0.314950 Biso 1.000000 Pd Pd60 1.0 0.255190 0.485750 0.408810 Biso 1.000000 Pd Pd61 1.0 0.671860 0.819080 0.033400 Biso 1.000000 Pd Pd62 1.0 0.505190 0.485750 0.127250 Biso 1.000000 Pd Pd63 1.0 0.838520 0.652420 0.221100 Biso 1.000000 Pd Pd64 1.0 0.671860 0.819080 0.314950 Biso 1.000000 Pd Pd65 1.0 0.505190 0.485750 0.408810 Biso 1.000000 Pd Pd66 1.0 0.671860 0.569080 0.033400 Biso 1.000000 Pd Pd67 1.0 0.505190 0.735750 0.127250 Biso 1.000000 Pd Pd68 1.0 0.838520 0.902420 0.221100 Biso 1.000000 Pd Pd69 1.0 0.671860 0.569080 0.314950 Biso 1.000000 Pd Pd70 1.0 0.505190 0.735750 0.408810 Biso 1.000000 Pd Pd71 1.0 0.921860 0.569080 0.033400 Biso 1.000000 Pd Pd72 1.0 0.755190 0.735750 0.127250 Biso 1.000000 Pd Pd73 1.0 0.588520 0.902420 0.221100 Biso 1.000000 Pd Pd74 1.0 0.921860 0.569080 0.314950 Biso 1.000000 Pd Pd75 1.0 0.755190 0.735750 0.408810 Biso 1.000000 Pd Pd76 1.0 0.921860 0.819080 0.033400 Biso 1.000000 Pd Pd77 1.0 0.755190 0.485750 0.127250 Biso 1.000000 Pd Pd78 1.0 0.588520 0.652420 0.221100 Biso 1.000000 Pd Pd79 1.0 0.921860 0.819080 0.314950 Biso 1.000000 Pd Pd80 1.0 0.755190 0.485750 0.408810 Biso 1.000000 Pd C1 1.0 0.352390 0.404870 0.512730 Biso 1.000000 C C2 1.0 0.415080 0.308110 0.512370 Biso 1.000000 C C3 1.0 0.574050 0.401540 0.512050 Biso 1.000000 C C4 1.0 0.605800 0.553810 0.512220 Biso 1.000000 C C5 1.0 0.753120 0.683810 0.512020 Biso 1.000000 C O1 1.0 0.469520 0.556450 0.512640 Biso 1.000000 O O2 1.0 0.770110 0.828260 0.512240 Biso 1.000000 O H1 1.0 0.235890 0.368540 0.513040 Biso 1.000000 H H2 1.0 0.354350 0.188900 0.512350 Biso 1.000000 H H3 1.0 0.654120 0.365090 0.511750 Biso 1.000000 H H4 1.0 0.849350 0.670980 0.511710 Biso 1.000000 H