# generated using pymatgen data_Ca33Mo27O80 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.52447746 _cell_length_b 12.52447746 _cell_length_c 15.15062247 _cell_angle_alpha 65.58567478 _cell_angle_beta 65.58567475 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca33Mo27O80 _chemical_formula_sum 'Ca33 Mo27 O80' _cell_volume 1928.26166937 _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 Ca Ca0 1 0.75000000 0.75000000 0.50000000 1.0 Ca Ca1 1 0.11111479 0.30980469 0.15592144 1.0 Ca Ca2 1 0.36458361 0.05843328 0.65741559 1.0 Ca Ca3 1 0.61375839 0.81159067 0.15403461 1.0 Ca Ca4 1 0.85931092 0.56329061 0.65402045 1.0 Ca Ca5 1 0.48666863 0.78268894 0.65402045 1.0 Ca Ca6 1 0.73296377 0.53427387 0.15592144 1.0 Ca Ca7 1 0.97800080 0.28415112 0.65741559 1.0 Ca Ca8 1 0.23220700 0.03437472 0.15403461 1.0 Ca Ca9 1 0.78268894 0.85931092 0.65402045 1.0 Ca Ca10 1 0.03437472 0.61375839 0.15403461 1.0 Ca Ca11 1 0.28415112 0.36458361 0.65741559 1.0 Ca Ca12 1 0.53427387 0.11111479 0.15592144 1.0 Ca Ca13 1 0.81159067 0.23220700 0.15403461 1.0 Ca Ca14 1 0.05843328 0.97800080 0.65741559 1.0 Ca Ca15 1 0.30980469 0.73296377 0.15592144 1.0 Ca Ca16 1 0.56329061 0.48666863 0.65402045 1.0 Ca Ca17 1 0.64068908 0.93670939 0.34597955 1.0 Ca Ca18 1 0.88624161 0.68840933 0.84596539 1.0 Ca Ca19 1 0.13541639 0.44156672 0.34258441 1.0 Ca Ca20 1 0.38888521 0.19019531 0.84407856 1.0 Ca Ca21 1 0.26779300 0.46562528 0.84596539 1.0 Ca Ca22 1 0.52199920 0.21584888 0.34258441 1.0 Ca Ca23 1 0.76703623 0.96572613 0.84407856 1.0 Ca Ca24 1 0.01333137 0.71731106 0.34597955 1.0 Ca Ca25 1 0.96572613 0.38888521 0.84407856 1.0 Ca Ca26 1 0.21584888 0.13541639 0.34258441 1.0 Ca Ca27 1 0.46562528 0.88624161 0.84596539 1.0 Ca Ca28 1 0.71731106 0.64068908 0.34597955 1.0 Ca Ca29 1 0.93670939 0.01333137 0.34597955 1.0 Ca Ca30 1 0.19019531 0.76703623 0.84407856 1.0 Ca Ca31 1 0.44156672 0.52199920 0.34258441 1.0 Ca Ca32 1 0.68840933 0.26779300 0.84596539 1.0 Mo Mo33 1 0.07839722 0.79542510 0.50000000 1.0 Mo Mo34 1 0.57013183 0.29762013 0.50000000 1.0 Mo Mo35 1 0.82295898 0.04670673 0.99851372 1.0 Mo Mo36 1 0.32147270 0.54522045 0.00148628 1.0 Mo Mo37 1 0.67704102 0.45329327 0.00148628 1.0 Mo Mo38 1 0.17852730 0.95477955 0.99851372 1.0 Mo Mo39 1 0.42160278 0.70457490 0.50000000 1.0 Mo Mo40 1 0.92986817 0.20237987 0.50000000 1.0 Mo Mo41 1 0.70457490 0.07839722 0.50000000 1.0 Mo Mo42 1 0.20237987 0.57013183 0.50000000 1.0 Mo Mo43 1 0.45329327 0.32147270 0.00148628 1.0 Mo Mo44 1 0.95477955 0.82295898 0.99851372 1.0 Mo Mo45 1 0.04670673 0.17852730 0.99851372 1.0 Mo Mo46 1 0.54522045 0.67704102 0.00148628 1.0 Mo Mo47 1 0.79542510 0.42160278 0.50000000 1.0 Mo Mo48 1 0.29762013 0.92986817 0.50000000 1.0 Mo Mo49 1 0.91722808 0.91722808 0.16554384 1.0 Mo Mo50 1 0.41304923 0.41304923 0.17390154 1.0 Mo Mo51 1 0.66565606 0.16565606 0.66868788 1.0 Mo Mo52 1 0.16565606 0.66565606 0.66868788 1.0 Mo Mo53 1 0.58277192 0.58277192 0.83445616 1.0 Mo Mo54 1 0.08695077 0.08695077 0.82609846 1.0 Mo Mo55 1 0.33434394 0.83434394 0.33131212 1.0 Mo Mo56 1 0.83434394 0.33434394 0.33131212 1.0 Mo Mo57 1 -0.00000000 0.50000000 0.00000000 1.0 Mo Mo58 1 0.25000000 0.25000000 0.50000000 1.0 Mo Mo59 1 0.50000000 -0.00000000 0.00000000 1.0 O O60 1 0.00096796 0.30813953 0.33812205 1.0 O O61 1 0.49944511 0.80916862 0.33743825 1.0 O O62 1 0.75108384 0.55769248 0.84002038 1.0 O O63 1 0.25203024 0.06057551 0.83520290 1.0 O O64 1 0.16311664 0.85339314 0.33743825 1.0 O O65 1 0.66090999 0.35373842 0.33812205 1.0 O O66 1 0.91276686 0.10422159 0.83520290 1.0 O O67 1 0.40889578 0.60228714 0.84002038 1.0 O O68 1 0.35373842 0.00096796 0.33812205 1.0 O O69 1 0.85339314 0.49944511 0.33743825 1.0 O O70 1 0.10422159 0.25203024 0.83520290 1.0 O O71 1 0.60228714 0.75108384 0.84002038 1.0 O O72 1 0.80916862 0.16311664 0.33743825 1.0 O O73 1 0.30813953 0.66090999 0.33812205 1.0 O O74 1 0.55769248 0.40889578 0.84002038 1.0 O O75 1 0.06057551 0.91276686 0.83520290 1.0 O O76 1 0.74891616 0.94230752 0.15997962 1.0 O O77 1 0.24796976 0.43942449 0.16479710 1.0 O O78 1 0.49903204 0.19186047 0.66187795 1.0 O O79 1 0.00055489 0.69083138 0.66256175 1.0 O O80 1 0.58723314 0.39577841 0.16479710 1.0 O O81 1 0.09110422 0.89771286 0.15997962 1.0 O O82 1 0.33688336 0.64660686 0.66256175 1.0 O O83 1 0.83909001 0.14626158 0.66187795 1.0 O O84 1 0.39577841 0.24796976 0.16479710 1.0 O O85 1 0.89771286 0.74891616 0.15997962 1.0 O O86 1 0.14626158 0.49903204 0.66187795 1.0 O O87 1 0.64660686 0.00055489 0.66256175 1.0 O O88 1 0.94230752 0.09110422 0.15997962 1.0 O O89 1 0.43942449 0.58723314 0.16479710 1.0 O O90 1 0.69083138 0.33688336 0.66256175 1.0 O O91 1 0.19186047 0.83909001 0.66187795 1.0 O O92 1 0.30158300 0.37310482 0.00205390 1.0 O O93 1 0.80363690 0.87515872 0.99794610 1.0 O O94 1 0.05277037 0.62411239 0.50000000 1.0 O O95 1 0.55189545 0.12703398 0.50000000 1.0 O O96 1 0.44722963 0.87588761 0.50000000 1.0 O O97 1 0.94810455 0.37296602 0.50000000 1.0 O O98 1 0.19841700 0.12689518 0.99794610 1.0 O O99 1 0.69636310 0.62484128 0.00205390 1.0 O O100 1 0.87588761 0.05277037 0.50000000 1.0 O O101 1 0.37296602 0.55189545 0.50000000 1.0 O O102 1 0.62484128 0.30158300 0.00205390 1.0 O O103 1 0.12689518 0.80363690 0.99794610 1.0 O O104 1 0.87515872 0.19841700 0.99794610 1.0 O O105 1 0.37310482 0.69636310 0.00205390 1.0 O O106 1 0.62411239 0.44722963 0.50000000 1.0 O O107 1 0.12703398 0.94810455 0.50000000 1.0 O O108 1 0.84303604 0.42871973 0.00141534 1.0 O O109 1 0.34445138 0.93013508 0.99858466 1.0 O O110 1 0.58056089 0.67893073 0.50000000 1.0 O O111 1 0.09953858 0.17994170 0.50000000 1.0 O O112 1 0.91943911 0.82106927 0.50000000 1.0 O O113 1 0.40046142 0.32005830 0.50000000 1.0 O O114 1 0.65696396 0.07128027 0.99858466 1.0 O O115 1 0.15554862 0.56986492 0.00141534 1.0 O O116 1 0.07128027 0.34445138 0.99858466 1.0 O O117 1 0.56986492 0.84303604 0.00141534 1.0 O O118 1 0.82106927 0.58056089 0.50000000 1.0 O O119 1 0.32005830 0.09953858 0.50000000 1.0 O O120 1 0.67893073 0.91943911 0.50000000 1.0 O O121 1 0.17994170 0.40046142 0.50000000 1.0 O O122 1 0.42871973 0.15554862 0.00141534 1.0 O O123 1 0.93013508 0.65696396 0.99858466 1.0 O O124 1 0.62608678 0.12315452 0.25069179 1.0 O O125 1 0.12322143 0.62615369 0.25069179 1.0 O O126 1 0.37684548 0.37677857 0.74930821 1.0 O O127 1 0.87384631 0.87391322 0.74930821 1.0 O O128 1 0.12315452 0.12322143 0.25069179 1.0 O O129 1 0.62615369 0.62608678 0.25069179 1.0 O O130 1 0.87391322 0.37684548 0.74930821 1.0 O O131 1 0.37677857 0.87384631 0.74930821 1.0 O O132 1 0.91642362 0.41642362 0.16715276 1.0 O O133 1 0.41642362 0.91642362 0.16715276 1.0 O O134 1 0.66298196 0.66298196 0.67403608 1.0 O O135 1 0.17118359 0.17118359 0.65763282 1.0 O O136 1 0.08357638 0.58357638 0.83284724 1.0 O O137 1 0.58357638 0.08357638 0.83284724 1.0 O O138 1 0.83701804 0.83701804 0.32596392 1.0 O O139 1 0.32881641 0.32881641 0.34236718 1.0