# generated using pymatgen data_Ba6Ca15Cu18Hg3O43 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47928865 _cell_length_b 8.64144251 _cell_length_c 26.04899905 _cell_angle_alpha 93.79224511 _cell_angle_beta 83.96288168 _cell_angle_gamma 71.51625916 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ca15Cu18Hg3O43 _chemical_formula_sum 'Ba6 Ca15 Cu18 Hg3 O43' _cell_volume 1156.78992498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.23507458 0.63243845 0.89741139 1.0 Ba Ba1 1 0.90478156 0.29812650 0.89231038 1.0 Ba Ba2 1 0.57211188 0.96345565 0.89232159 1.0 Ba Ba3 1 0.76122212 0.36987835 0.10767841 1.0 Ba Ba4 1 0.42855144 0.03520650 0.10768962 1.0 Ba Ba5 1 0.09825842 0.70089455 0.10258861 1.0 Ca Ca6 1 0.32979429 0.58511835 0.75529406 1.0 Ca Ca7 1 0.99745259 0.25117198 0.75392183 1.0 Ca Ca8 1 0.66402596 0.91807242 0.75387566 1.0 Ca Ca9 1 0.66930704 0.41526058 0.24612434 1.0 Ca Ca10 1 0.33588041 0.08216102 0.24607817 1.0 Ca Ca11 1 0.00353971 0.74821565 0.24470594 1.0 Ca Ca12 1 0.41540385 0.54235087 0.62684143 1.0 Ca Ca13 1 0.08231679 0.20881645 0.62655097 1.0 Ca Ca14 1 0.74899263 0.87547316 0.62654058 1.0 Ca Ca15 1 0.58434037 0.45785984 0.37345942 1.0 Ca Ca16 1 0.25101721 0.12451755 0.37344903 1.0 Ca Ca17 1 0.91792915 0.79098213 0.37315857 1.0 Ca Ca18 1 0.49986220 0.50019619 0.50007940 1.0 Ca Ca19 1 0.16666700 0.16666700 0.50000000 1.0 Ca Ca20 1 0.83347080 0.83313681 0.49992060 1.0 Cu Cu21 1 0.20789544 0.89558441 0.68862370 1.0 Cu Cu22 1 0.87417994 0.56298940 0.68865072 1.0 Cu Cu23 1 0.54060554 0.23015796 0.68863196 1.0 Cu Cu24 1 0.45915306 0.77034360 0.31134928 1.0 Cu Cu25 1 0.12543756 0.43774859 0.31137630 1.0 Cu Cu26 1 0.79272846 0.10317604 0.31136804 1.0 Cu Cu27 1 0.29184466 0.85377469 0.56253499 1.0 Cu Cu28 1 0.95820356 0.52106615 0.56252672 1.0 Cu Cu29 1 0.62486220 0.18776157 0.56251503 1.0 Cu Cu30 1 0.37512944 0.81226685 0.43747328 1.0 Cu Cu31 1 0.04148834 0.47955831 0.43746501 1.0 Cu Cu32 1 0.70847180 0.14557243 0.43748497 1.0 Cu Cu33 1 0.12370017 0.93754231 0.81505836 1.0 Cu Cu34 1 0.78959406 0.60516950 0.81564137 1.0 Cu Cu35 1 0.45618016 0.27257641 0.81506327 1.0 Cu Cu36 1 0.54373894 0.72816350 0.18435863 1.0 Cu Cu37 1 0.20963383 0.39579169 0.18494164 1.0 Cu Cu38 1 0.87715284 0.06075659 0.18493673 1.0 Hg Hg39 1 0.66666700 0.66666700 0.00000000 1.0 Hg Hg40 1 0.32702596 0.34602171 -0.00007463 1.0 Hg Hg41 1 0.00630704 0.98731129 0.00007463 1.0 O O42 1 0.45982642 0.77198587 0.81179975 1.0 O O43 1 0.12431494 0.43594454 0.81179215 1.0 O O44 1 0.79178404 0.10412721 0.81251846 1.0 O O45 1 0.95638696 0.77198587 0.81179975 1.0 O O46 1 0.62794837 0.43594454 0.81179215 1.0 O O47 1 0.29157128 0.10412721 0.81251846 1.0 O O48 1 0.87350658 0.56134713 0.18820025 1.0 O O49 1 0.54154996 0.22920679 0.18748154 1.0 O O50 1 0.20901806 0.89738846 0.18820785 1.0 O O51 1 0.37694604 0.56134713 0.18820025 1.0 O O52 1 0.04176272 0.22920679 0.18748154 1.0 O O53 1 0.70538463 0.89738846 0.18820785 1.0 O O54 1 0.54104313 0.72979053 0.68771283 1.0 O O55 1 0.20810817 0.39560400 0.68770542 1.0 O O56 1 0.87552910 0.06225086 0.68779746 1.0 O O57 1 0.04145251 0.72979053 0.68771283 1.0 O O58 1 0.70858241 0.39560400 0.68770542 1.0 O O59 1 0.37442358 0.06225086 0.68779746 1.0 O O60 1 0.79228987 0.60354247 0.31228717 1.0 O O61 1 0.45780490 0.27108314 0.31220254 1.0 O O62 1 0.12522483 0.93772900 0.31229458 1.0 O O63 1 0.29188049 0.60354247 0.31228717 1.0 O O64 1 0.95891042 0.27108314 0.31220254 1.0 O O65 1 0.62475059 0.93772900 0.31229458 1.0 O O66 1 0.62482515 0.68761698 0.56257162 1.0 O O67 1 0.29115659 0.35424329 0.56255742 1.0 O O68 1 0.95893775 0.02072513 0.56258578 1.0 O O69 1 0.12498526 0.68761698 0.56257162 1.0 O O70 1 0.79204270 0.35424329 0.56255742 1.0 O O71 1 0.45775234 0.02072513 0.56258578 1.0 O O72 1 0.70850785 0.64571602 0.43742838 1.0 O O73 1 0.37439625 0.31260887 0.43741422 1.0 O O74 1 0.04217641 0.97908971 0.43744258 1.0 O O75 1 0.20834774 0.64571602 0.43742838 1.0 O O76 1 0.87558166 0.31260887 0.43741422 1.0 O O77 1 0.54129030 0.97908971 0.43744258 1.0 O O78 1 0.04904413 0.98128666 0.92062508 1.0 O O79 1 0.72007358 0.63995864 0.91989519 1.0 O O80 1 0.39006172 0.29916967 0.92070589 1.0 O O81 1 0.61326042 0.69337536 0.08010481 1.0 O O82 1 0.28428887 0.35204634 0.07937492 1.0 O O83 1 0.94327128 0.03416333 0.07929411 1.0 O O84 1 0.16666700 0.66666700 0.00000000 1.0