# generated using pymatgen data_GaAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.78616969 _cell_length_b 13.16532651 _cell_length_c 14.29959307 _cell_angle_alpha 85.31146010 _cell_angle_beta 96.71769229 _cell_angle_gamma 88.74108691 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAs _chemical_formula_sum 'Ga50 As50' _cell_volume 2381.37452948 _cell_formula_units_Z 50 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 Ga Ga0 1 0.22722000 0.29601651 0.79647852 1.0 Ga Ga1 1 0.86853328 0.19380583 0.63846918 1.0 Ga Ga2 1 0.77521187 0.46401628 0.71159119 1.0 Ga Ga3 1 0.36258231 0.03310318 0.96980466 1.0 Ga Ga4 1 0.97662960 0.18260243 0.91330356 1.0 Ga Ga5 1 0.11080179 0.93025977 0.15627945 1.0 Ga Ga6 1 0.14425399 0.11548690 0.01848724 1.0 Ga Ga7 1 0.82411185 0.60877276 0.09381605 1.0 Ga Ga8 1 0.50004454 0.58571535 0.90989402 1.0 Ga Ga9 1 0.28272300 0.23996106 0.97614960 1.0 Ga Ga10 1 0.63263982 0.79705654 0.50634778 1.0 Ga Ga11 1 0.33704150 0.22023116 0.67165340 1.0 Ga Ga12 1 0.91576082 0.33944986 0.22480197 1.0 Ga Ga13 1 0.67660853 0.98116848 0.83069178 1.0 Ga Ga14 1 0.61591499 0.80161755 0.87037343 1.0 Ga Ga15 1 0.10150126 0.08861723 0.38394188 1.0 Ga Ga16 1 0.24014604 0.75605077 0.42088172 1.0 Ga Ga17 1 0.13890592 0.35526650 0.47966567 1.0 Ga Ga18 1 0.66012311 0.25168385 0.40642854 1.0 Ga Ga19 1 0.56844154 0.97181799 0.13939523 1.0 Ga Ga20 1 0.35035372 0.56717614 0.56333826 1.0 Ga Ga21 1 0.61580744 0.49725844 0.22536037 1.0 Ga Ga22 1 0.96120066 0.93175028 0.37152729 1.0 Ga Ga23 1 0.33662409 0.88774039 0.75896436 1.0 Ga Ga24 1 0.43697847 0.77814178 0.51012939 1.0 Ga Ga25 1 0.40253741 0.50239736 0.12708050 1.0 Ga Ga26 1 0.78552916 0.91363090 0.45279069 1.0 Ga Ga27 1 0.47500905 0.03826124 0.76109832 1.0 Ga Ga28 1 0.33620139 0.70902337 0.07448299 1.0 Ga Ga29 1 0.12537197 0.20565693 0.61831068 1.0 Ga Ga30 1 0.44611343 0.63709267 0.38241701 1.0 Ga Ga31 1 0.43475871 0.38629330 0.54686304 1.0 Ga Ga32 1 0.84012960 0.71190134 0.76361169 1.0 Ga Ga33 1 0.03429418 0.74390885 0.31900442 1.0 Ga Ga34 1 0.79041825 0.36143932 0.57437033 1.0 Ga Ga35 1 0.41260417 0.09078969 0.15004019 1.0 Ga Ga36 1 0.97097293 0.62472910 0.47480769 1.0 Ga Ga37 1 0.43366212 0.20499506 0.85135324 1.0 Ga Ga38 1 0.57407796 0.21764018 0.99453430 1.0 Ga Ga39 1 0.84207728 0.01769750 0.04910231 1.0 Ga Ga40 1 0.52295615 0.32820569 0.26187694 1.0 Ga Ga41 1 0.75633434 0.26805876 0.05103976 1.0 Ga Ga42 1 0.27478467 0.88347571 0.27879197 1.0 Ga Ga43 1 0.60915862 0.10968434 0.27036176 1.0 Ga Ga44 1 0.60859871 0.11394663 0.52155893 1.0 Ga Ga45 1 0.98473143 0.93858457 0.61052844 1.0 Ga Ga46 1 0.54982982 0.67819784 0.75031027 1.0 Ga Ga47 1 0.77838663 0.67208768 0.48170913 1.0 Ga Ga48 1 0.26097882 0.21121811 0.39926955 1.0 Ga Ga49 1 0.07022525 0.92352044 0.83914911 1.0 As As50 1 0.79104247 0.71539000 0.92878104 1.0 As As51 1 0.78992815 0.24892598 0.88312698 1.0 As As52 1 0.15660741 0.01714542 0.69313176 1.0 As As53 1 0.41262556 0.14620713 0.53890301 1.0 As As54 1 0.59124701 0.97852513 0.41117033 1.0 As As55 1 0.47742646 0.38013010 0.74546479 1.0 As As56 1 0.04657878 0.41998401 0.00898174 1.0 As As57 1 0.29973236 0.52755901 0.30926690 1.0 As As58 1 0.95155387 0.43046671 0.50650786 1.0 As As59 1 0.75926275 0.43390777 0.13460667 1.0 As As60 1 0.18387659 0.68542399 0.91343481 1.0 As As61 1 0.12897203 0.11657594 0.19768317 1.0 As As62 1 0.24007807 0.41673847 0.01692056 1.0 As As63 1 0.44694128 0.27028656 0.10143600 1.0 As As64 1 0.39973601 0.95670786 0.58147544 1.0 As As65 1 0.70129918 0.63656586 0.65660935 1.0 As As66 1 0.01914780 0.61120498 0.16117922 1.0 As As67 1 0.88233809 0.00038828 0.87879491 1.0 As As68 1 0.37264410 0.71916012 0.66599566 1.0 As As69 1 0.03549752 0.73468820 0.76109020 1.0 As As70 1 0.20578048 0.97023489 0.53581842 1.0 As As71 1 0.09756144 0.81165019 0.52701713 1.0 As As72 1 0.29625390 0.46263837 0.73015497 1.0 As As73 1 0.64648588 0.67773868 0.14534989 1.0 As As74 1 0.61805939 0.40982994 0.48447893 1.0 As As75 1 0.85103889 0.23024286 0.37282211 1.0 As As76 1 0.90028124 0.16304847 0.14631401 1.0 As As77 1 0.94156285 0.82657280 0.96801882 1.0 As As78 1 0.19569603 0.93012830 0.99618383 1.0 As As79 1 0.64581211 0.03496852 0.99917210 1.0 As As80 1 0.31025779 0.07004150 0.28441275 1.0 As As81 1 0.02620796 0.61344661 0.98165847 1.0 As As82 1 0.18664804 0.56376280 0.43847960 1.0 As As83 1 0.63500795 0.56849241 0.38720043 1.0 As As84 1 0.80055409 0.89441688 0.64271683 1.0 As As85 1 0.58289245 0.41224326 0.90519993 1.0 As As86 1 0.09080473 0.62965702 0.63657169 1.0 As As87 1 0.51730280 0.73482365 0.00801178 1.0 As As88 1 0.08180736 0.42657759 0.18614892 1.0 As As89 1 0.72967035 0.06391235 0.67197845 1.0 As As90 1 0.37737069 0.35935664 0.36664818 1.0 As As91 1 0.30095628 0.53589975 0.88837697 1.0 As As92 1 0.96687439 0.12118791 0.51064103 1.0 As As93 1 0.98001363 0.45905700 0.67664813 1.0 As As94 1 0.81360102 0.08494339 0.27682382 1.0 As As95 1 0.60806820 0.81490165 0.25059599 1.0 As As96 1 0.02567126 0.27287497 0.75064760 1.0 As As97 1 0.77358681 0.43675224 0.88339279 1.0 As As98 1 0.92887707 0.85978587 0.13707058 1.0 As As99 1 0.42128626 0.76705438 0.23921761 1.0