# generated using pymatgen data_Y40Si13S27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02567713 _cell_length_b 4.02567713 _cell_length_c 158.35475566 _cell_angle_alpha 59.44017516 _cell_angle_beta 59.44017519 _cell_angle_gamma 60.00000097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y40Si13S27 _chemical_formula_sum 'Y40 Si13 S27' _cell_volume 1799.14764320 _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 Y Y0 1 0.50089382 0.50089382 0.01243296 1.0 Y Y1 1 0.50459160 0.50459160 0.03715563 1.0 Y Y2 1 0.50368784 0.50368784 0.06222341 1.0 Y Y3 1 0.49909666 0.49909666 0.08756775 1.0 Y Y4 1 0.50020816 0.50020816 0.11248439 1.0 Y Y5 1 0.50030524 0.50030524 0.13747711 1.0 Y Y6 1 0.50045433 0.50045433 0.16246593 1.0 Y Y7 1 0.50040776 0.50040776 0.18746942 1.0 Y Y8 1 0.49999774 0.49999774 0.21250017 1.0 Y Y9 1 0.50063988 0.50063988 0.23745201 1.0 Y Y10 1 0.49594760 0.49594760 0.26280393 1.0 Y Y11 1 0.49540026 0.49540026 0.28784498 1.0 Y Y12 1 0.49980597 0.49980597 0.31251455 1.0 Y Y13 1 0.50037797 0.50037797 0.33747165 1.0 Y Y14 1 0.49829951 0.49829951 0.36262754 1.0 Y Y15 1 0.49969577 0.49969577 0.38752282 1.0 Y Y16 1 0.49263618 0.49263618 0.41305229 1.0 Y Y17 1 0.50041325 0.50041325 0.43746901 1.0 Y Y18 1 0.49894589 0.49894589 0.46257906 1.0 Y Y19 1 0.50102661 0.50102661 0.48742300 1.0 Y Y20 1 0.49893214 0.49893214 0.51258009 1.0 Y Y21 1 0.50034860 0.50034860 0.53747386 1.0 Y Y22 1 0.50007395 0.50007395 0.56249445 1.0 Y Y23 1 0.50051089 0.50051089 0.58746168 1.0 Y Y24 1 0.50043053 0.50043053 0.61246771 1.0 Y Y25 1 0.49985543 0.49985543 0.63751084 1.0 Y Y26 1 0.49936795 0.49936795 0.66254740 1.0 Y Y27 1 0.49925978 0.49925978 0.68755552 1.0 Y Y28 1 0.49968430 0.49968430 0.71252368 1.0 Y Y29 1 0.49993693 0.49993693 0.73750473 1.0 Y Y30 1 0.50036713 0.50036713 0.76247247 1.0 Y Y31 1 0.50022768 0.50022768 0.78748292 1.0 Y Y32 1 0.50028349 0.50028349 0.81247874 1.0 Y Y33 1 0.49960046 0.49960046 0.83752997 1.0 Y Y34 1 0.50121305 0.50121305 0.86240902 1.0 Y Y35 1 0.49885571 0.49885571 0.88758582 1.0 Y Y36 1 0.50119777 0.50119777 0.91241017 1.0 Y Y37 1 0.49933473 0.49933473 0.93754990 1.0 Y Y38 1 0.50788966 0.50788966 0.96190828 1.0 Y Y39 1 0.49966895 0.49966895 0.98752483 1.0 Si Si40 1 0.00256141 0.00256141 0.99980789 1.0 Si Si41 1 0.99941414 0.99941414 0.07504394 1.0 Si Si42 1 0.00158024 0.00158024 0.04988148 1.0 Si Si43 1 0.99941528 0.99941528 0.10004385 1.0 Si Si44 1 0.00024385 0.00024385 0.14998171 1.0 Si Si45 1 0.00052489 0.00052489 0.17496063 1.0 Si Si46 1 0.99996070 0.99996070 0.12500295 1.0 Si Si47 1 0.00057470 0.00057470 0.19995690 1.0 Si Si48 1 0.99809650 0.99809650 0.27514276 1.0 Si Si49 1 0.00066503 0.00066503 0.22495012 1.0 Si Si50 1 0.00029217 0.00029217 0.24997809 1.0 Si Si51 1 0.99938046 0.99938046 0.32504647 1.0 Si Si52 1 0.99758340 0.99758340 0.37518124 1.0 S S53 1 0.00190260 0.00190260 0.02485730 1.0 S S54 1 0.99825429 0.99825429 0.30013093 1.0 S S55 1 0.99903682 0.99903682 0.35007224 1.0 S S56 1 0.99027290 0.99027290 0.40072953 1.0 S S57 1 0.99776983 0.99776983 0.42516726 1.0 S S58 1 0.99998550 0.99998550 0.47500109 1.0 S S59 1 0.99942634 0.99942634 0.45004302 1.0 S S60 1 0.99988877 0.99988877 0.52500834 1.0 S S61 1 0.99999653 0.99999653 0.55000026 1.0 S S62 1 0.99985266 0.99985266 0.50001105 1.0 S S63 1 0.00049925 0.00049925 0.59996256 1.0 S S64 1 0.00018140 0.00018140 0.62498640 1.0 S S65 1 0.00041608 0.00041608 0.57496879 1.0 S S66 1 0.99955549 0.99955549 0.65003334 1.0 S S67 1 0.99927210 0.99927210 0.67505459 1.0 S S68 1 0.99941108 0.99941108 0.70004417 1.0 S S69 1 0.99982427 0.99982427 0.72501318 1.0 S S70 1 0.00016654 0.00016654 0.74998751 1.0 S S71 1 0.00018408 0.00018408 0.79998619 1.0 S S72 1 0.00038948 0.00038948 0.77497079 1.0 S S73 1 0.00013000 0.00013000 0.82499025 1.0 S S74 1 0.00010544 0.00010544 0.84999209 1.0 S S75 1 0.00059522 0.00059522 0.92495536 1.0 S S76 1 0.00017976 0.00017976 0.87498652 1.0 S S77 1 0.00000481 0.00000481 0.89999964 1.0 S S78 1 0.00229764 0.00229764 0.94982768 1.0 S S79 1 0.01023716 0.01023716 0.97423221 1.0