# generated using pymatgen data_GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.57282338 _cell_length_b 11.24382238 _cell_length_c 11.45986326 _cell_angle_alpha 93.73047987 _cell_angle_beta 92.87050886 _cell_angle_gamma 90.31859258 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN _chemical_formula_sum 'Ga50 N50' _cell_volume 1486.10428462 _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 0.03922768 0.99326088 0.44250377 1.0 Ga Ga1 1 0.10575020 0.74589709 0.32547180 1.0 Ga Ga2 1 0.77833160 0.82027051 0.01566540 1.0 Ga Ga3 1 0.05229475 0.84255970 0.93335311 1.0 Ga Ga4 1 0.20725863 0.21998967 0.14394947 1.0 Ga Ga5 1 0.26444401 0.96488355 0.78419939 1.0 Ga Ga6 1 0.56181035 0.75960553 0.75356784 1.0 Ga Ga7 1 0.94291961 0.20872121 0.28307196 1.0 Ga Ga8 1 0.25620451 0.08284916 0.54975778 1.0 Ga Ga9 1 0.46510615 0.07955798 0.19963018 1.0 Ga Ga10 1 0.26978639 0.84139752 0.48065920 1.0 Ga Ga11 1 0.33459806 0.99197080 0.99337387 1.0 Ga Ga12 1 0.48840481 0.30288925 0.18032036 1.0 Ga Ga13 1 0.74628379 0.44491403 0.18789611 1.0 Ga Ga14 1 0.10975377 0.36350735 0.45479812 1.0 Ga Ga15 1 0.62107581 0.97182744 0.97479942 1.0 Ga Ga16 1 0.06750905 0.07205272 0.73929042 1.0 Ga Ga17 1 0.42299767 0.51580103 0.77513214 1.0 Ga Ga18 1 0.00656651 0.77247152 0.58663980 1.0 Ga Ga19 1 0.05564095 0.44591783 0.23926497 1.0 Ga Ga20 1 0.68059078 0.02702346 0.42427025 1.0 Ga Ga21 1 0.49987854 0.30246405 0.71498248 1.0 Ga Ga22 1 0.91376480 0.54661132 0.37652985 1.0 Ga Ga23 1 0.79342867 0.18646074 0.90780273 1.0 Ga Ga24 1 0.30630803 0.26630304 0.40086728 1.0 Ga Ga25 1 0.33796053 0.71760963 0.91287687 1.0 Ga Ga26 1 0.92745055 0.64639826 0.07947250 1.0 Ga Ga27 1 0.26474912 0.49256533 0.26810724 1.0 Ga Ga28 1 0.45753531 0.78180324 0.11582597 1.0 Ga Ga29 1 0.71923701 0.13914313 0.18874581 1.0 Ga Ga30 1 0.90112387 0.43747405 0.62504127 1.0 Ga Ga31 1 0.95720818 0.17430797 0.57281506 1.0 Ga Ga32 1 0.51502990 0.01124142 0.67793872 1.0 Ga Ga33 1 0.69461707 0.63871368 0.53957031 1.0 Ga Ga34 1 0.23183580 0.93181332 0.22096407 1.0 Ga Ga35 1 0.13873522 0.59468392 0.65830132 1.0 Ga Ga36 1 0.66665860 0.47219539 0.70099276 1.0 Ga Ga37 1 0.72978061 0.91648380 0.70953385 1.0 Ga Ga38 1 0.86797380 0.68345254 0.76759430 1.0 Ga Ga39 1 0.85150465 0.81383658 0.32433303 1.0 Ga Ga40 1 0.75704872 0.33828673 0.43113890 1.0 Ga Ga41 1 0.94488995 0.30841785 0.03043372 1.0 Ga Ga42 1 0.97099699 0.94318645 0.15049692 1.0 Ga Ga43 1 0.71884497 0.19763006 0.69095397 1.0 Ga Ga44 1 0.61279233 0.63945902 0.99727499 1.0 Ga Ga45 1 0.30101125 0.76604995 0.68521913 1.0 Ga Ga46 1 0.35498471 0.69770147 0.29286501 1.0 Ga Ga47 1 0.49799032 0.71596593 0.47127577 1.0 Ga Ga48 1 0.60661768 0.35754147 0.94728909 1.0 Ga Ga49 1 0.78674080 0.47943607 0.92161271 1.0 N N50 1 0.58938014 0.23594745 0.43074035 1.0 N N51 1 0.44204589 0.23091114 0.88348957 1.0 N N52 1 0.44294463 0.01172172 0.36274272 1.0 N N53 1 0.66856538 0.03705908 0.60406826 1.0 N N54 1 0.96046734 0.71369884 0.41021242 1.0 N N55 1 0.72504622 0.74229102 0.68689559 1.0 N N56 1 0.81978408 0.27550010 0.58184217 1.0 N N57 1 0.45455604 0.77309885 0.62113002 1.0 N N58 1 0.86376283 0.04658704 0.25299417 1.0 N N59 1 0.35941336 0.45270732 0.00217247 1.0 N N60 1 0.59029437 0.40555213 0.10661154 1.0 N N61 1 0.50408699 0.65134778 0.86070391 1.0 N N62 1 0.30554018 0.52297110 0.51674636 1.0 N N63 1 0.80165678 0.50519023 0.49276110 1.0 N N64 1 0.24736116 0.29011283 0.70034454 1.0 N N65 1 0.88304046 0.95183679 0.78739257 1.0 N N66 1 0.04549359 0.27541778 0.17024982 1.0 N N67 1 0.68631589 0.72640769 0.31285790 1.0 N N68 1 0.36207021 0.05316668 0.67596101 1.0 N N69 1 0.90428019 0.73175645 0.93157435 1.0 N N70 1 0.14576558 0.76702186 0.08726653 1.0 N N71 1 0.09305373 0.69650617 0.14218507 1.0 N N72 1 0.39099183 0.19404487 0.95721284 1.0 N N73 1 0.08585513 0.92010021 0.29097156 1.0 N N74 1 0.58468615 0.43753172 0.34700042 1.0 N N75 1 0.27970355 0.61016326 0.76646257 1.0 N N76 1 0.05757251 0.45766284 0.58808101 1.0 N N77 1 0.48712680 0.95021648 0.07420988 1.0 N N78 1 0.52115526 0.49804718 0.39586404 1.0 N N79 1 0.08759808 0.54542079 0.89740301 1.0 N N80 1 0.65880368 0.64413687 0.25080554 1.0 N N81 1 0.02472248 0.20923703 0.43054511 1.0 N N82 1 0.85384864 0.99061774 0.36298998 1.0 N N83 1 0.37764919 0.46273298 0.54979822 1.0 N N84 1 0.28511872 0.06731637 0.14440860 1.0 N N85 1 0.86936299 0.79025191 0.16102865 1.0 N N86 1 0.32033930 0.53441865 0.04690947 1.0 N N87 1 0.09789089 0.47572145 0.96263992 1.0 N N88 1 0.16515893 0.20139996 0.95561793 1.0 N N89 1 0.87998769 0.47714879 0.07254922 1.0 N N90 1 0.78854937 0.29045562 0.26940051 1.0 N N91 1 0.50783624 0.23616370 0.48603708 1.0 N N92 1 0.35393448 0.95176091 0.36173302 1.0 N N93 1 0.19453811 0.35481192 0.75332628 1.0 N N94 1 0.91222300 0.05132753 0.83044713 1.0 N N95 1 0.69129516 0.12566909 0.01951782 1.0 N N96 1 0.59140206 0.93038619 0.80718836 1.0 N N97 1 0.08107405 0.22813780 0.90301793 1.0 N N98 1 0.32682080 0.32788909 0.23638937 1.0 N N99 1 0.83248684 0.50834735 0.76432511 1.0