# generated using pymatgen data_Al23B50 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08210252 _cell_length_b 10.22557935 _cell_length_c 10.19735696 _cell_angle_alpha 95.82570460 _cell_angle_beta 95.69078260 _cell_angle_gamma 96.84850579 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al23B50 _chemical_formula_sum 'Al23 B50' _cell_volume 622.44021873 _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 Al Al0 1 0.84352608 0.52729399 0.60518940 1.0 Al Al1 1 0.76873359 0.27878935 0.39287745 1.0 Al Al2 1 0.44171419 0.32015982 0.59829770 1.0 Al Al3 1 0.69281271 0.04689177 0.19893421 1.0 Al Al4 1 0.35710619 0.08384815 0.39503908 1.0 Al Al5 1 0.61015016 0.79926999 0.99275799 1.0 Al Al6 1 0.03984614 0.11906061 0.59888062 1.0 Al Al7 1 0.28197168 0.84147235 0.19870116 1.0 Al Al8 1 0.53193233 0.56658382 0.80018803 1.0 Al Al9 1 0.96015386 0.88093939 0.40111938 1.0 Al Al10 1 0.19569848 0.60327743 0.99541782 1.0 Al Al11 1 0.87905897 0.63798190 0.19832589 1.0 Al Al12 1 0.64289381 0.91615185 0.60496092 1.0 Al Al13 1 0.12094103 0.36201810 0.80167411 1.0 Al Al14 1 0.80430152 0.39672257 0.00458218 1.0 Al Al15 1 0.55828581 0.67984018 0.40170230 1.0 Al Al16 1 0.71802832 0.15852765 0.80129884 1.0 Al Al17 1 0.46806767 0.43341618 0.19981197 1.0 Al Al18 1 0.23126641 0.72121065 0.60712255 1.0 Al Al19 1 0.38984984 0.20073001 0.00724201 1.0 Al Al20 1 0.15647392 0.47270601 0.39481060 1.0 Al Al21 1 0.30718729 0.95310823 0.80106579 1.0 Al Al22 1 0.00000000 0.00000000 -0.00000000 1.0 B B23 1 0.22134784 0.49219323 0.63371123 1.0 B B24 1 0.14012261 0.58643193 0.76671648 1.0 B B25 1 0.38049003 0.30652134 0.36703009 1.0 B B26 1 0.06039041 0.34621659 0.56785322 1.0 B B27 1 0.13993014 0.25322544 0.43357720 1.0 B B28 1 0.30038651 0.06602981 0.16704110 1.0 B B29 1 0.38323814 0.97203938 0.03495132 1.0 B B30 1 0.82003946 0.29284075 0.63360965 1.0 B B31 1 0.74044633 0.38525398 0.76761421 1.0 B B32 1 0.98024980 0.10627456 0.36676354 1.0 B B33 1 0.06011934 0.01267852 0.23339308 1.0 B B34 1 0.22013467 0.82645765 0.96719885 1.0 B B35 1 0.29806537 0.73351891 0.83318660 1.0 B B36 1 0.73951553 0.05218939 0.43426506 1.0 B B37 1 0.65999153 0.14619200 0.56651424 1.0 B B38 1 0.90179508 0.86490463 0.16875829 1.0 B B39 1 0.98041389 0.77306045 0.03394188 1.0 B B40 1 0.42022830 0.09377575 0.63282582 1.0 B B41 1 0.33965229 0.18719883 0.76598852 1.0 B B42 1 0.66034771 0.81280117 0.23401148 1.0 B B43 1 0.57977170 0.90622425 0.36717418 1.0 B B44 1 0.82060946 0.62604906 0.96682675 1.0 B B45 1 0.89973197 0.53279249 0.83334925 1.0 B B46 1 0.34000847 0.85380800 0.43348576 1.0 B B47 1 0.26048447 0.94781061 0.56573494 1.0 B B48 1 0.58015810 0.57252312 0.03423311 1.0 B B49 1 0.49956779 0.66647440 0.16637544 1.0 B B50 1 0.93988066 0.98732148 0.76660692 1.0 B B51 1 0.25955367 0.61474602 0.23238579 1.0 B B52 1 0.17996054 0.70715925 0.36639035 1.0 B B53 1 0.01975020 0.89372544 0.63323646 1.0 B B54 1 0.50043221 0.33352560 0.83362456 1.0 B B55 1 0.41984190 0.42747688 0.96576689 1.0 B B56 1 0.17939054 0.37395094 0.03317325 1.0 B B57 1 0.10026803 0.46720751 0.16665075 1.0 B B58 1 0.86006986 0.74677456 0.56642280 1.0 B B59 1 0.93960959 0.65378341 0.43214678 1.0 B B60 1 0.01958611 0.22693955 0.96605812 1.0 B B61 1 0.61950997 0.69347866 0.63296991 1.0 B B62 1 0.54153306 0.78654861 0.76682395 1.0 B B63 1 0.09820492 0.13509537 0.83124171 1.0 B B64 1 0.77865216 0.50780677 0.36628877 1.0 B B65 1 0.85987739 0.41356807 0.23328352 1.0 B B66 1 0.54147824 0.45357318 0.43401005 1.0 B B67 1 0.45852176 0.54642682 0.56598995 1.0 B B68 1 0.77986533 0.17354235 0.03280115 1.0 B B69 1 0.70193463 0.26648109 0.16681340 1.0 B B70 1 0.61676186 0.02796062 0.96504868 1.0 B B71 1 0.45846694 0.21345139 0.23317605 1.0 B B72 1 0.69961349 0.93397019 0.83295890 1.0