#====================================================================== # 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 0.333390 0.165936 0.213060 Biso 1.000000 Pd Pd4 1.0 0.167482 0.331805 0.306677 Biso 1.000000 Pd Pd5 1.0 0.002045 -0.002807 0.402001 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 0.333765 0.416784 0.213128 Biso 1.000000 Pd Pd9 1.0 0.167478 0.081740 0.306757 Biso 1.000000 Pd Pd10 1.0 0.001294 0.246854 0.402035 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 0.083418 0.416028 0.213179 Biso 1.000000 Pd Pd14 1.0 0.417156 0.080887 0.306337 Biso 1.000000 Pd Pd15 1.0 0.251242 0.246415 0.402012 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 0.083288 0.165999 0.213235 Biso 1.000000 Pd Pd19 1.0 0.417251 0.331746 0.306186 Biso 1.000000 Pd Pd20 1.0 0.251503 -0.002741 0.402062 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 0.833291 0.165949 0.213226 Biso 1.000000 Pd Pd24 1.0 0.667490 0.331693 0.306526 Biso 1.000000 Pd Pd25 1.0 0.501497 -0.001642 0.401817 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 0.833641 0.415998 0.213144 Biso 1.000000 Pd Pd29 1.0 0.667331 0.081965 0.306959 Biso 1.000000 Pd Pd30 1.0 0.501594 0.246345 0.400932 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 0.583608 0.416008 0.212851 Biso 1.000000 Pd Pd34 1.0 0.917075 0.081422 0.306774 Biso 1.000000 Pd Pd35 1.0 0.751401 0.247301 0.402268 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 0.583538 0.165890 0.212972 Biso 1.000000 Pd Pd39 1.0 0.917281 0.331627 0.306967 Biso 1.000000 Pd Pd40 1.0 0.753212 -0.001280 0.401944 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 0.333553 0.666299 0.213599 Biso 1.000000 Pd Pd44 1.0 0.167517 0.831789 0.306673 Biso 1.000000 Pd Pd45 1.0 0.000708 0.496688 0.402304 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 0.333471 0.915556 0.213086 Biso 1.000000 Pd Pd49 1.0 0.166618 0.581592 0.306925 Biso 1.000000 Pd Pd50 1.0 0.001611 0.747020 0.401890 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 0.083281 0.915926 0.213203 Biso 1.000000 Pd Pd54 1.0 0.417292 0.583021 0.307768 Biso 1.000000 Pd Pd55 1.0 0.249727 0.746794 0.401891 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 0.083345 0.665846 0.213118 Biso 1.000000 Pd Pd59 1.0 0.417605 0.830964 0.308053 Biso 1.000000 Pd Pd60 1.0 0.248859 0.494988 0.401717 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 0.833359 0.665908 0.213030 Biso 1.000000 Pd Pd64 1.0 0.665887 0.830756 0.308302 Biso 1.000000 Pd Pd65 1.0 0.501618 0.495924 0.400214 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 0.832743 0.915699 0.213288 Biso 1.000000 Pd Pd69 1.0 0.667551 0.581351 0.306455 Biso 1.000000 Pd Pd70 1.0 0.501565 0.745617 0.405853 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 0.583213 0.915732 0.213738 Biso 1.000000 Pd Pd74 1.0 0.917342 0.581866 0.306769 Biso 1.000000 Pd Pd75 1.0 0.753819 0.747320 0.401659 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 0.583267 0.666313 0.213609 Biso 1.000000 Pd Pd79 1.0 0.917267 0.831832 0.306601 Biso 1.000000 Pd Pd80 1.0 0.751708 0.496623 0.402016 Biso 1.000000 Pd C1 1.0 0.479448 0.385654 0.532950 Biso 1.000000 C C2 1.0 0.473421 0.392336 0.589970 Biso 1.000000 C C3 1.0 0.478365 0.520196 0.602000 Biso 1.000000 C C4 1.0 0.487257 0.584825 0.551416 Biso 1.000000 C C5 1.0 0.494165 0.715441 0.541121 Biso 1.000000 C O1 1.0 0.488056 0.501231 0.508956 Biso 1.000000 O O2 1.0 0.500976 0.774053 0.495906 Biso 1.000000 O H1 1.0 0.478603 0.309729 0.503733 Biso 1.000000 H H2 1.0 0.466205 0.314139 0.619214 Biso 1.000000 H H3 1.0 0.475673 0.561908 0.642650 Biso 1.000000 H H4 1.0 0.492959 0.769225 0.579944 Biso 1.000000 H