#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'Pd111C ' _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 0.166670 0.333330 0.025660 Biso 1.000000 Pd Pd2 1.0 0.000000 0.000000 0.119510 Biso 1.000000 Pd Pd3 1.0 0.332265 0.165860 0.213132 Biso 1.000000 Pd Pd4 1.0 0.165363 0.332973 0.308192 Biso 1.000000 Pd Pd5 1.0 0.994769 0.995315 0.401556 Biso 1.000000 Pd Pd6 1.0 0.166670 0.083330 0.025660 Biso 1.000000 Pd Pd7 1.0 0.000000 0.250000 0.119510 Biso 1.000000 Pd Pd8 1.0 0.331735 0.414713 0.213379 Biso 1.000000 Pd Pd9 1.0 0.163290 0.081320 0.305905 Biso 1.000000 Pd Pd10 1.0 -0.004005 0.246499 0.401599 Biso 1.000000 Pd Pd11 1.0 0.416670 0.083330 0.025660 Biso 1.000000 Pd Pd12 1.0 0.250000 0.250000 0.119510 Biso 1.000000 Pd Pd13 1.0 0.082202 0.415533 0.214012 Biso 1.000000 Pd Pd14 1.0 0.412743 0.081497 0.307439 Biso 1.000000 Pd Pd15 1.0 0.242969 0.242361 0.399845 Biso 1.000000 Pd Pd16 1.0 0.416670 0.333330 0.025660 Biso 1.000000 Pd Pd17 1.0 0.250000 0.000000 0.119510 Biso 1.000000 Pd Pd18 1.0 0.081669 0.166293 0.212984 Biso 1.000000 Pd Pd19 1.0 0.415559 0.331172 0.308093 Biso 1.000000 Pd Pd20 1.0 0.241006 0.991328 0.401282 Biso 1.000000 Pd Pd21 1.0 0.666670 0.333330 0.025660 Biso 1.000000 Pd Pd22 1.0 0.500000 0.000000 0.119510 Biso 1.000000 Pd Pd23 1.0 0.831099 0.165308 0.212858 Biso 1.000000 Pd Pd24 1.0 0.662754 0.331122 0.308738 Biso 1.000000 Pd Pd25 1.0 0.494686 0.991661 0.401806 Biso 1.000000 Pd Pd26 1.0 0.666670 0.083330 0.025660 Biso 1.000000 Pd Pd27 1.0 0.500000 0.250000 0.119510 Biso 1.000000 Pd Pd28 1.0 0.831955 0.415833 0.213704 Biso 1.000000 Pd Pd29 1.0 0.662330 0.080065 0.306331 Biso 1.000000 Pd Pd30 1.0 0.495042 0.232326 0.405562 Biso 1.000000 Pd Pd31 1.0 0.916670 0.083330 0.025660 Biso 1.000000 Pd Pd32 1.0 0.750000 0.250000 0.119510 Biso 1.000000 Pd Pd33 1.0 0.582102 0.415389 0.213985 Biso 1.000000 Pd Pd34 1.0 0.914001 0.081571 0.306287 Biso 1.000000 Pd Pd35 1.0 0.749748 0.244872 0.401003 Biso 1.000000 Pd Pd36 1.0 0.916670 0.333330 0.025660 Biso 1.000000 Pd Pd37 1.0 0.750000 0.000000 0.119510 Biso 1.000000 Pd Pd38 1.0 0.581616 0.165755 0.213399 Biso 1.000000 Pd Pd39 1.0 0.912948 0.330186 0.306567 Biso 1.000000 Pd Pd40 1.0 0.746998 0.997039 0.401380 Biso 1.000000 Pd Pd41 1.0 0.166670 0.833330 0.025660 Biso 1.000000 Pd Pd42 1.0 0.000000 0.500000 0.119510 Biso 1.000000 Pd Pd43 1.0 0.330162 0.664417 0.213159 Biso 1.000000 Pd Pd44 1.0 0.160948 0.828709 0.306614 Biso 1.000000 Pd Pd45 1.0 -0.009100 0.495389 0.403044 Biso 1.000000 Pd Pd46 1.0 0.166670 0.583330 0.025660 Biso 1.000000 Pd Pd47 1.0 0.000000 0.750000 0.119510 Biso 1.000000 Pd Pd48 1.0 0.330926 0.915563 0.212811 Biso 1.000000 Pd Pd49 1.0 0.162860 0.578446 0.309560 Biso 1.000000 Pd Pd50 1.0 0.991473 0.743992 0.402724 Biso 1.000000 Pd Pd51 1.0 0.416670 0.583330 0.025660 Biso 1.000000 Pd Pd52 1.0 0.250000 0.750000 0.119510 Biso 1.000000 Pd Pd53 1.0 0.082003 0.915705 0.213021 Biso 1.000000 Pd Pd54 1.0 0.412725 0.579888 0.306325 Biso 1.000000 Pd Pd55 1.0 0.241851 0.746289 0.402411 Biso 1.000000 Pd Pd56 1.0 0.416670 0.833330 0.025660 Biso 1.000000 Pd Pd57 1.0 0.250000 0.500000 0.119510 Biso 1.000000 Pd Pd58 1.0 0.081530 0.664325 0.213917 Biso 1.000000 Pd Pd59 1.0 0.411041 0.830727 0.305538 Biso 1.000000 Pd Pd60 1.0 0.244330 0.498772 0.408628 Biso 1.000000 Pd Pd61 1.0 0.666670 0.833330 0.025660 Biso 1.000000 Pd Pd62 1.0 0.500000 0.500000 0.119510 Biso 1.000000 Pd Pd63 1.0 0.832667 0.665101 0.213489 Biso 1.000000 Pd Pd64 1.0 0.663297 0.831123 0.305520 Biso 1.000000 Pd Pd65 1.0 0.492712 0.503130 0.401912 Biso 1.000000 Pd Pd66 1.0 0.666670 0.583330 0.025660 Biso 1.000000 Pd Pd67 1.0 0.500000 0.750000 0.119510 Biso 1.000000 Pd Pd68 1.0 0.831836 0.915355 0.212882 Biso 1.000000 Pd Pd69 1.0 0.663647 0.581396 0.307194 Biso 1.000000 Pd Pd70 1.0 0.496164 0.752608 0.398542 Biso 1.000000 Pd Pd71 1.0 0.916670 0.583330 0.025660 Biso 1.000000 Pd Pd72 1.0 0.750000 0.750000 0.119510 Biso 1.000000 Pd Pd73 1.0 0.580775 0.915005 0.212613 Biso 1.000000 Pd Pd74 1.0 0.909045 0.577967 0.309443 Biso 1.000000 Pd Pd75 1.0 0.747123 0.750844 0.401442 Biso 1.000000 Pd Pd76 1.0 0.916670 0.833330 0.025660 Biso 1.000000 Pd Pd77 1.0 0.750000 0.500000 0.119510 Biso 1.000000 Pd Pd78 1.0 0.581587 0.664942 0.212601 Biso 1.000000 Pd Pd79 1.0 0.913571 0.831027 0.306421 Biso 1.000000 Pd Pd80 1.0 0.734495 0.495697 0.409481 Biso 1.000000 Pd C1 1.0 0.451565 0.232282 0.493154 Biso 1.000000 C C2 1.0 0.598982 0.318912 0.494050 Biso 1.000000 C C3 1.0 0.630714 0.462858 0.491485 Biso 1.000000 C C4 1.0 0.493132 0.452618 0.490204 Biso 1.000000 C C5 1.0 0.451614 0.557611 0.492698 Biso 1.000000 C O1 1.0 0.388501 0.314308 0.499402 Biso 1.000000 O O2 1.0 0.323280 0.527958 0.494677 Biso 1.000000 O H1 1.0 0.388227 0.125631 0.508168 Biso 1.000000 H H2 1.0 0.672652 0.284091 0.504088 Biso 1.000000 H H3 1.0 0.721706 0.550854 0.510868 Biso 1.000000 H H4 1.0 0.537761 0.666691 0.498767 Biso 1.000000 H