#====================================================================== # 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 0.333431 0.167099 0.213434 Biso 1.000000 Pd Pd4 1.0 0.165860 0.333636 0.307076 Biso 1.000000 Pd Pd5 1.0 -0.000712 0.001510 0.402378 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 0.333423 0.417224 0.213440 Biso 1.000000 Pd Pd9 1.0 0.165901 0.083705 0.307024 Biso 1.000000 Pd Pd10 1.0 -0.000779 0.251411 0.402435 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 0.083028 0.416824 0.213174 Biso 1.000000 Pd Pd14 1.0 0.415596 0.082301 0.307321 Biso 1.000000 Pd Pd15 1.0 0.244180 0.248798 0.403722 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 0.083246 0.167075 0.213291 Biso 1.000000 Pd Pd19 1.0 0.413833 0.332696 0.309167 Biso 1.000000 Pd Pd20 1.0 0.248170 0.000689 0.401945 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 0.833098 0.167032 0.213252 Biso 1.000000 Pd Pd24 1.0 0.667451 0.332934 0.309234 Biso 1.000000 Pd Pd25 1.0 0.499816 0.000904 0.401991 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 0.417142 0.213417 Biso 1.000000 Pd Pd29 1.0 0.666592 0.083854 0.306970 Biso 1.000000 Pd Pd30 1.0 0.496221 0.245627 0.410657 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 0.417058 0.213161 Biso 1.000000 Pd Pd34 1.0 0.916354 0.084086 0.307118 Biso 1.000000 Pd Pd35 1.0 0.751695 0.248818 0.403648 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 0.167161 0.213419 Biso 1.000000 Pd Pd39 1.0 0.916420 0.333656 0.306964 Biso 1.000000 Pd Pd40 1.0 0.749438 0.001553 0.402380 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 0.333105 0.667059 0.212859 Biso 1.000000 Pd Pd44 1.0 0.166432 0.833865 0.306429 Biso 1.000000 Pd Pd45 1.0 -0.000372 0.500834 0.401964 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 0.333136 0.917004 0.212836 Biso 1.000000 Pd Pd49 1.0 0.166336 0.583692 0.306539 Biso 1.000000 Pd Pd50 1.0 -0.000292 0.752334 0.401930 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 0.082996 0.917092 0.213149 Biso 1.000000 Pd Pd54 1.0 0.415494 0.584801 0.307412 Biso 1.000000 Pd Pd55 1.0 0.249386 0.751249 0.401357 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 0.083127 0.666986 0.212833 Biso 1.000000 Pd Pd59 1.0 0.416651 0.833995 0.306528 Biso 1.000000 Pd Pd60 1.0 0.248209 0.500586 0.402125 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 0.833045 0.666709 0.213443 Biso 1.000000 Pd Pd64 1.0 0.666602 0.834405 0.307065 Biso 1.000000 Pd Pd65 1.0 0.496505 0.504049 0.410387 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 0.833068 0.916915 0.213288 Biso 1.000000 Pd Pd69 1.0 0.667699 0.586631 0.309184 Biso 1.000000 Pd Pd70 1.0 0.499969 0.752304 0.402127 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 0.583359 0.917144 0.213156 Biso 1.000000 Pd Pd74 1.0 0.918007 0.584708 0.307316 Biso 1.000000 Pd Pd75 1.0 0.751772 0.756485 0.403720 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 0.582913 0.666723 0.213437 Biso 1.000000 Pd Pd79 1.0 0.916557 0.834420 0.307037 Biso 1.000000 Pd Pd80 1.0 0.754755 0.504156 0.410682 Biso 1.000000 Pd C1 1.0 0.582850 0.417622 0.361949 Biso 1.000000 C