# generated using pymatgen data_Li3Mo15Se19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.72197740 _cell_length_b 9.61627497 _cell_length_c 19.84678844 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.92050046 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mo15Se19 _chemical_formula_sum 'Li6 Mo30 Se38' _cell_volume 1608.16165953 _cell_formula_units_Z 2 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 Li Li0 1 0.66662955 0.33054529 0.60127336 1.0 Li Li1 1 0.33337045 0.66945471 0.10127336 1.0 Li Li2 1 0.33337045 0.66945471 0.39872664 1.0 Li Li3 1 0.66662955 0.33054529 0.89872664 1.0 Li Li4 1 0.82454564 0.79001761 0.75000000 1.0 Li Li5 1 0.17545436 0.20998239 0.25000000 1.0 Mo Mo6 1 0.35145356 0.83773912 0.75000000 1.0 Mo Mo7 1 0.16151955 0.51278612 0.75000000 1.0 Mo Mo8 1 0.48012315 0.64462079 0.75000000 1.0 Mo Mo9 1 0.64854644 0.16226088 0.25000000 1.0 Mo Mo10 1 0.83848045 0.48721388 0.25000000 1.0 Mo Mo11 1 0.51987685 0.35537921 0.25000000 1.0 Mo Mo12 1 0.18949911 0.69156609 0.63442608 1.0 Mo Mo13 1 0.30718694 0.49574072 0.63512058 1.0 Mo Mo14 1 0.50052425 0.80998838 0.63521683 1.0 Mo Mo15 1 0.81050089 0.30843391 0.13442608 1.0 Mo Mo16 1 0.69281306 0.50425928 0.13512058 1.0 Mo Mo17 1 0.49947575 0.19001162 0.13521683 1.0 Mo Mo18 1 0.81050089 0.30843391 0.36557392 1.0 Mo Mo19 1 0.69281306 0.50425928 0.36487942 1.0 Mo Mo20 1 0.49947575 0.19001162 0.36478317 1.0 Mo Mo21 1 0.18949911 0.69156609 0.86557392 1.0 Mo Mo22 1 0.30718694 0.49574072 0.86487942 1.0 Mo Mo23 1 0.50052425 0.80998838 0.86478317 1.0 Mo Mo24 1 0.15316505 0.98367568 0.55716621 1.0 Mo Mo25 1 0.01714879 0.16762597 0.55639755 1.0 Mo Mo26 1 0.83067090 0.84625721 0.55931972 1.0 Mo Mo27 1 0.84683495 0.01632432 0.05716621 1.0 Mo Mo28 1 0.98285121 0.83237403 0.05639755 1.0 Mo Mo29 1 0.16932910 0.15374279 0.05931972 1.0 Mo Mo30 1 0.84683495 0.01632432 0.44283379 1.0 Mo Mo31 1 0.98285121 0.83237403 0.44360245 1.0 Mo Mo32 1 0.16932910 0.15374279 0.44068028 1.0 Mo Mo33 1 0.15316505 0.98367568 0.94283379 1.0 Mo Mo34 1 0.01714879 0.16762597 0.94360245 1.0 Mo Mo35 1 0.83067090 0.84625721 0.94068028 1.0 Se Se36 1 0.04590358 0.70446559 0.75000000 1.0 Se Se37 1 0.29091020 0.33540723 0.75000000 1.0 Se Se38 1 0.65803553 0.95615097 0.75000000 1.0 Se Se39 1 0.95409642 0.29553441 0.25000000 1.0 Se Se40 1 0.70908980 0.66459277 0.25000000 1.0 Se Se41 1 0.34196447 0.04384903 0.25000000 1.0 Se Se42 1 0.00493197 0.00028044 0.65944538 1.0 Se Se43 1 0.99506803 0.99971956 0.15944538 1.0 Se Se44 1 0.99506803 0.99971956 0.34055462 1.0 Se Se45 1 0.00493197 0.00028044 0.84055462 1.0 Se Se46 1 0.96240981 0.67102588 0.55080827 1.0 Se Se47 1 0.32665916 0.29254186 0.54710120 1.0 Se Se48 1 0.70967943 0.03429868 0.55066905 1.0 Se Se49 1 0.03759019 0.32897412 0.05080827 1.0 Se Se50 1 0.67334084 0.70745814 0.04710120 1.0 Se Se51 1 0.29032057 0.96570132 0.05066905 1.0 Se Se52 1 0.03759019 0.32897412 0.44919173 1.0 Se Se53 1 0.67334084 0.70745814 0.45289880 1.0 Se Se54 1 0.29032057 0.96570132 0.44933095 1.0 Se Se55 1 0.96240981 0.67102588 0.94919173 1.0 Se Se56 1 0.32665916 0.29254186 0.95289880 1.0 Se Se57 1 0.70967943 0.03429868 0.94933095 1.0 Se Se58 1 0.38209214 0.00569674 0.64291995 1.0 Se Se59 1 0.99623942 0.37687155 0.64307576 1.0 Se Se60 1 0.61987052 0.61232127 0.64369336 1.0 Se Se61 1 0.61790786 0.99430326 0.14291995 1.0 Se Se62 1 0.00376058 0.62312845 0.14307576 1.0 Se Se63 1 0.38012948 0.38767873 0.14369336 1.0 Se Se64 1 0.61790786 0.99430326 0.35708005 1.0 Se Se65 1 0.00376058 0.62312845 0.35692424 1.0 Se Se66 1 0.38012948 0.38767873 0.35630664 1.0 Se Se67 1 0.38209214 0.00569674 0.85708005 1.0 Se Se68 1 0.99623942 0.37687155 0.85692424 1.0 Se Se69 1 0.61987052 0.61232127 0.85630664 1.0 Se Se70 1 0.66739327 0.33366086 0.03224957 1.0 Se Se71 1 0.33260673 0.66633914 0.53224957 1.0 Se Se72 1 0.33260673 0.66633914 0.96775043 1.0 Se Se73 1 0.66739327 0.33366086 0.46775043 1.0