#====================================================================== # 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 0.333267 0.166343 0.213261 Biso 1.000000 Pd Pd4 1.0 0.166531 0.333553 0.306676 Biso 1.000000 Pd Pd5 1.0 0.000293 0.002484 0.402208 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 0.332953 0.416547 0.212845 Biso 1.000000 Pd Pd9 1.0 0.166673 0.083592 0.306923 Biso 1.000000 Pd Pd10 1.0 -0.000055 0.252329 0.402178 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 0.083039 0.416694 0.213244 Biso 1.000000 Pd Pd14 1.0 0.416546 0.083455 0.306891 Biso 1.000000 Pd Pd15 1.0 0.249611 0.251618 0.402081 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 0.083074 0.166445 0.213258 Biso 1.000000 Pd Pd19 1.0 0.416258 0.333431 0.306505 Biso 1.000000 Pd Pd20 1.0 0.249909 0.002616 0.402388 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 0.833169 0.166839 0.213330 Biso 1.000000 Pd Pd24 1.0 0.666403 0.334006 0.307045 Biso 1.000000 Pd Pd25 1.0 0.500002 0.004567 0.402439 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 0.833138 0.416766 0.213364 Biso 1.000000 Pd Pd29 1.0 0.666616 0.084313 0.307171 Biso 1.000000 Pd Pd30 1.0 0.499965 0.252032 0.402165 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 0.583040 0.416613 0.213035 Biso 1.000000 Pd Pd34 1.0 0.916590 0.083688 0.306837 Biso 1.000000 Pd Pd35 1.0 0.750132 0.252738 0.402524 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 0.583399 0.166798 0.213285 Biso 1.000000 Pd Pd39 1.0 0.916586 0.334088 0.307146 Biso 1.000000 Pd Pd40 1.0 0.751669 0.004230 0.401911 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 0.333258 0.666906 0.213386 Biso 1.000000 Pd Pd44 1.0 0.166844 0.833948 0.306837 Biso 1.000000 Pd Pd45 1.0 0.999687 0.502369 0.402437 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 0.333585 0.916325 0.213361 Biso 1.000000 Pd Pd49 1.0 0.166293 0.584036 0.306872 Biso 1.000000 Pd Pd50 1.0 0.000022 0.752459 0.402187 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 0.083313 0.916524 0.213250 Biso 1.000000 Pd Pd54 1.0 0.416688 0.584023 0.306549 Biso 1.000000 Pd Pd55 1.0 0.248055 0.752795 0.402049 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 0.083007 0.666540 0.213245 Biso 1.000000 Pd Pd59 1.0 0.417316 0.833464 0.308039 Biso 1.000000 Pd Pd60 1.0 0.247930 0.500515 0.400918 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 0.833103 0.666648 0.213076 Biso 1.000000 Pd Pd64 1.0 0.666065 0.833821 0.307266 Biso 1.000000 Pd Pd65 1.0 0.499973 0.499745 0.400393 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 0.832972 0.916689 0.213053 Biso 1.000000 Pd Pd69 1.0 0.666927 0.583944 0.306464 Biso 1.000000 Pd Pd70 1.0 0.499545 0.754775 0.402937 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 0.583118 0.916655 0.213558 Biso 1.000000 Pd Pd74 1.0 0.916642 0.584251 0.307046 Biso 1.000000 Pd Pd75 1.0 0.752194 0.752799 0.401139 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 0.583143 0.666922 0.213188 Biso 1.000000 Pd Pd79 1.0 0.916820 0.834182 0.306595 Biso 1.000000 Pd Pd80 1.0 0.750325 0.502111 0.402169 Biso 1.000000 Pd C1 1.0 0.475030 0.446125 0.617310 Biso 1.000000 C C2 1.0 0.480918 0.526341 0.662203 Biso 1.000000 C C3 1.0 0.490193 0.649335 0.639662 Biso 1.000000 C C4 1.0 0.489447 0.636132 0.582280 Biso 1.000000 C C5 1.0 0.496773 0.725722 0.537900 Biso 1.000000 C O1 1.0 0.480088 0.510361 0.568613 Biso 1.000000 O O2 1.0 0.495038 0.691924 0.488266 Biso 1.000000 O H1 1.0 0.467298 0.344587 0.613498 Biso 1.000000 H H2 1.0 0.478784 0.499507 0.705788 Biso 1.000000 H H3 1.0 0.496750 0.737667 0.662184 Biso 1.000000 H H4 1.0 0.504071 0.826119 0.549601 Biso 1.000000 H