#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'aPd111COptStrxrFF2_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 0.166670 0.333330 0.025660 Biso 1.000000 Pd Pd2 1.0 0.000000 0.000000 0.119510 Biso 1.000000 Pd Pd3 1.0 0.333430 0.167100 0.213430 Biso 1.000000 Pd Pd4 1.0 0.165644 0.334333 0.306923 Biso 1.000000 Pd Pd5 1.0 0.997908 0.002068 0.402853 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 0.333420 0.417220 0.213440 Biso 1.000000 Pd Pd9 1.0 0.163072 0.081659 0.307167 Biso 1.000000 Pd Pd10 1.0 0.996828 0.251236 0.402198 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 0.083030 0.416820 0.213170 Biso 1.000000 Pd Pd14 1.0 0.415386 0.081258 0.308158 Biso 1.000000 Pd Pd15 1.0 0.240663 0.248999 0.403507 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 0.083250 0.167070 0.213290 Biso 1.000000 Pd Pd19 1.0 0.410376 0.327483 0.307556 Biso 1.000000 Pd Pd20 1.0 0.249442 0.005350 0.402522 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 0.833100 0.167030 0.213250 Biso 1.000000 Pd Pd24 1.0 0.665945 0.331073 0.309324 Biso 1.000000 Pd Pd25 1.0 0.500026 0.006210 0.403107 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 0.832980 0.417140 0.213420 Biso 1.000000 Pd Pd29 1.0 0.666827 0.083710 0.306915 Biso 1.000000 Pd Pd30 1.0 0.497119 0.253497 0.415797 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 0.583120 0.417060 0.213160 Biso 1.000000 Pd Pd34 1.0 0.915698 0.083763 0.306934 Biso 1.000000 Pd Pd35 1.0 0.751631 0.250177 0.403961 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 0.582980 0.167160 0.213420 Biso 1.000000 Pd Pd39 1.0 0.916311 0.334262 0.307128 Biso 1.000000 Pd Pd40 1.0 0.749320 0.003330 0.401789 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 0.333110 0.667060 0.212860 Biso 1.000000 Pd Pd44 1.0 0.166253 0.834799 0.306248 Biso 1.000000 Pd Pd45 1.0 0.000064 0.502949 0.402298 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 0.333140 0.917000 0.212840 Biso 1.000000 Pd Pd49 1.0 0.165365 0.585612 0.306166 Biso 1.000000 Pd Pd50 1.0 0.002750 0.756929 0.402139 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 0.083000 0.917090 0.213150 Biso 1.000000 Pd Pd54 1.0 0.413536 0.587348 0.305965 Biso 1.000000 Pd Pd55 1.0 0.248797 0.755147 0.401794 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 0.083130 0.666990 0.212830 Biso 1.000000 Pd Pd59 1.0 0.418751 0.834423 0.309400 Biso 1.000000 Pd Pd60 1.0 0.242281 0.501982 0.401345 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 0.833050 0.666710 0.213440 Biso 1.000000 Pd Pd64 1.0 0.665287 0.833201 0.307942 Biso 1.000000 Pd Pd65 1.0 0.484974 0.504097 0.400021 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 0.833070 0.916920 0.213290 Biso 1.000000 Pd Pd69 1.0 0.667547 0.585891 0.307864 Biso 1.000000 Pd Pd70 1.0 0.499297 0.756483 0.409154 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 0.583360 0.917140 0.213160 Biso 1.000000 Pd Pd74 1.0 0.917651 0.584944 0.307353 Biso 1.000000 Pd Pd75 1.0 0.748388 0.753994 0.406911 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 0.582910 0.666720 0.213440 Biso 1.000000 Pd Pd79 1.0 0.913352 0.833187 0.308191 Biso 1.000000 Pd Pd80 1.0 0.759027 0.509193 0.408085 Biso 1.000000 Pd C1 1.0 0.578692 0.414341 0.358714 Biso 1.000000 C C2 1.0 0.537826 0.347599 0.508361 Biso 1.000000 C C3 1.0 0.680056 0.388800 0.508710 Biso 1.000000 C C4 1.0 0.756369 0.537905 0.502700 Biso 1.000000 C C5 1.0 0.655428 0.581655 0.502773 Biso 1.000000 C C6 1.0 0.668197 0.718260 0.494960 Biso 1.000000 C O1 1.0 0.524183 0.466474 0.508474 Biso 1.000000 O O2 1.0 0.558706 0.733489 0.493442 Biso 1.000000 O H1 1.0 0.447520 0.253954 0.524520 Biso 1.000000 H H2 1.0 0.723255 0.320165 0.514033 Biso 1.000000 H H3 1.0 0.868465 0.606654 0.508308 Biso 1.000000 H H4 1.0 0.771145 0.808307 0.507168 Biso 1.000000 H