#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'bPd111PristineOptStrxr' _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 0.333350 0.166650 0.213120 Biso 1.000000 Pd Pd4 1.0 0.166660 0.333340 0.306750 Biso 1.000000 Pd Pd5 1.0 0.000000 0.000000 0.401760 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 0.333350 0.416650 0.213120 Biso 1.000000 Pd Pd9 1.0 0.166660 0.083340 0.306750 Biso 1.000000 Pd Pd10 1.0 0.000000 0.250000 0.401760 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 0.083350 0.416650 0.213120 Biso 1.000000 Pd Pd14 1.0 0.416660 0.083340 0.306750 Biso 1.000000 Pd Pd15 1.0 0.250000 0.250000 0.401760 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 0.083350 0.166650 0.213120 Biso 1.000000 Pd Pd19 1.0 0.416660 0.333340 0.306750 Biso 1.000000 Pd Pd20 1.0 0.250000 0.000000 0.401760 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 0.833350 0.166650 0.213120 Biso 1.000000 Pd Pd24 1.0 0.666660 0.333340 0.306750 Biso 1.000000 Pd Pd25 1.0 0.500000 0.000000 0.401760 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 0.833350 0.416650 0.213120 Biso 1.000000 Pd Pd29 1.0 0.666660 0.083340 0.306750 Biso 1.000000 Pd Pd30 1.0 0.500000 0.250000 0.401760 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 0.583350 0.416650 0.213120 Biso 1.000000 Pd Pd34 1.0 0.916660 0.083340 0.306750 Biso 1.000000 Pd Pd35 1.0 0.750000 0.250000 0.401760 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 0.583350 0.166650 0.213120 Biso 1.000000 Pd Pd39 1.0 0.916660 0.333340 0.306750 Biso 1.000000 Pd Pd40 1.0 0.750000 0.000000 0.401760 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 0.333350 0.666650 0.213120 Biso 1.000000 Pd Pd44 1.0 0.166660 0.833340 0.306750 Biso 1.000000 Pd Pd45 1.0 0.000000 0.500000 0.401760 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 0.333350 0.916650 0.213120 Biso 1.000000 Pd Pd49 1.0 0.166660 0.583340 0.306750 Biso 1.000000 Pd Pd50 1.0 0.000000 0.750000 0.401760 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 0.083350 0.916650 0.213120 Biso 1.000000 Pd Pd54 1.0 0.416660 0.583340 0.306750 Biso 1.000000 Pd Pd55 1.0 0.250000 0.750000 0.401760 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 0.083350 0.666650 0.213120 Biso 1.000000 Pd Pd59 1.0 0.416660 0.833340 0.306750 Biso 1.000000 Pd Pd60 1.0 0.250000 0.500000 0.401760 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 0.833350 0.666650 0.213120 Biso 1.000000 Pd Pd64 1.0 0.666660 0.833340 0.306750 Biso 1.000000 Pd Pd65 1.0 0.500000 0.500000 0.401760 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 0.833350 0.916650 0.213120 Biso 1.000000 Pd Pd69 1.0 0.666660 0.583340 0.306750 Biso 1.000000 Pd Pd70 1.0 0.500000 0.750000 0.401760 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 0.583350 0.916650 0.213120 Biso 1.000000 Pd Pd74 1.0 0.916660 0.583340 0.306750 Biso 1.000000 Pd Pd75 1.0 0.750000 0.750000 0.401760 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 0.583350 0.666650 0.213120 Biso 1.000000 Pd Pd79 1.0 0.916660 0.833340 0.306750 Biso 1.000000 Pd Pd80 1.0 0.750000 0.500000 0.401760 Biso 1.000000 Pd C1 1.0 0.474580 0.427050 0.626940 Biso 1.000000 C C2 1.0 0.477450 0.499550 0.681930 Biso 1.000000 C C3 1.0 0.486780 0.638500 0.667040 Biso 1.000000 C C4 1.0 0.489440 0.648550 0.603200 Biso 1.000000 C C5 1.0 0.498300 0.771550 0.569620 Biso 1.000000 C O1 1.0 0.481960 0.518480 0.578280 Biso 1.000000 O O2 1.0 0.500060 0.768570 0.506770 Biso 1.000000 O H1 1.0 0.467910 0.320950 0.623220 Biso 1.000000 H H2 1.0 0.473390 0.457530 0.725670 Biso 1.000000 H H3 1.0 0.490950 0.719540 0.697580 Biso 1.000000 H H4 1.0 0.503500 0.864850 0.592210 Biso 1.000000 H