# generated using pymatgen
data_Ba39Li80N9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.78792226
_cell_length_b   15.78792218
_cell_length_c   19.39555475
_cell_angle_alpha   114.01642054
_cell_angle_beta   114.01642039
_cell_angle_gamma   90.00000043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba39Li80N9
_chemical_formula_sum   'Ba39 Li80 N9'
_cell_volume   3953.38669771
_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
  Ba  Ba0  1  1.00000000  0.82113337  1.00000000  1
  Ba  Ba1  1  0.07384090  0.74658402  0.49922386  1
  Ba  Ba2  1  0.82431816  0.36529890  0.91015851  1
  Ba  Ba3  1  0.92615910  0.24736016  0.50077614  1
  Ba  Ba4  1  0.08674677  0.08674677  0.17349354  1
  Ba  Ba5  1  0.24736016  0.92615910  0.50077614  1
  Ba  Ba6  1  0.63470110  0.91415965  0.08984149  1
  Ba  Ba7  1  0.90633612  0.69656544  0.60290157  1
  Ba  Ba8  1  0.22382932  0.40480203  0.62863135  1
  Ba  Ba9  1  0.30343456  0.30343456  0.39709843  1
  Ba  Ba10  1  0.36529890  0.82431816  0.91015851  1
  Ba  Ba11  1  0.42538295  0.75263984  0.49922386  1
  Ba  Ba12  1  0.17568184  0.45514039  0.08984149  1
  Ba  Ba13  1  0.55863921  0.32255148  0.88119070  1
  Ba  Ba14  1  0.33972371  0.83972371  0.67944742  1
  Ba  Ba15  1  0.69656544  0.90633612  0.60290157  1
  Ba  Ba16  1  0.16027629  0.66027629  0.32055258  1
  Ba  Ba17  1  0.09366388  0.09366388  0.39709843  1
  Ba  Ba18  1  0.83972371  0.33972371  0.67944742  1
  Ba  Ba19  1  0.32255148  0.55863921  0.88119070  1
  Ba  Ba20  1  0.77617068  0.77617068  0.37136865  1
  Ba  Ba21  1  0.54485961  0.08584035  0.91015851  1
  Ba  Ba22  1  0.08584035  0.54485961  0.91015851  1
  Ba  Ba23  1  0.57461705  0.25341598  0.50077614  1
  Ba  Ba24  1  0.74658402  0.07384090  0.49922386  1
  Ba  Ba25  1  0.00000000  0.17886663  0.00000000  1
  Ba  Ba26  1  0.17886663  0.00000000  0.00000000  1
  Ba  Ba27  1  0.67744852  0.67744852  0.11880930  1
  Ba  Ba28  1  0.91415965  0.63470110  0.08984149  1
  Ba  Ba29  1  0.44136079  0.44136079  0.11880931  1
  Ba  Ba30  1  0.82113337  1.00000000  1.00000000  1
  Ba  Ba31  1  0.66027629  0.16027629  0.32055258  1
  Ba  Ba32  1  0.25341598  0.57461705  0.50077614  1
  Ba  Ba33  1  0.40480203  0.22382932  0.62863135  1
  Ba  Ba34  1  0.75263984  0.42538295  0.49922386  1
  Ba  Ba35  1  0.45514039  0.17568184  0.08984149  1
  Ba  Ba36  1  0.50000000  0.50000000  0.00000000  1
  Ba  Ba37  1  0.91325323  0.91325323  0.82650646  1
  Ba  Ba38  1  0.59519797  0.59519797  0.37136865  1
  Li  Li39  1  0.50872203  0.50872203  0.49998298  1
  Li  Li40  1  0.46398641  0.46398641  0.62299513  1
  Li  Li41  1  0.87715429  0.62412481  0.75055971  1
  Li  Li42  1  0.57507512  0.80617863  0.85139943  1
  Li  Li43  1  0.75456673  0.45989520  0.08131892  1
  Li  Li44  1  0.31575530  0.05582474  0.37158004  1
  Li  Li45  1  0.00603903  0.47495502  0.33543367  1
  Li  Li46  1  0.62412481  0.87715429  0.75055971  1
  Li  Li47  1  0.47495502  0.00603903  0.33543367  1
  Li  Li48  1  0.45989520  0.75456673  0.08131892  1
  Li  Li49  1  0.90354712  0.90354712  0.17437461  1
  Li  Li50  1  0.33202768  0.09782437  0.73152710  1
  Li  Li51  1  0.83207581  0.97474897  0.31682756  1
  Li  Li52  1  0.95477921  0.42492488  0.14860057  1
  Li  Li53  1  0.04522079  0.27632431  0.85139943  1
  Li  Li54  1  0.52833532  0.68815377  0.21648908  1
  Li  Li55  1  0.87340543  0.12643490  0.75055971  1
  Li  Li56  1  0.72367569  0.19382137  0.14860057  1
  Li  Li57  1  0.97474897  0.83207581  0.31682756  1
  Li  Li58  1  0.09782437  0.33202768  0.73152710  1
  Li  Li59  1  0.02525103  0.51524826  0.68317244  1
  Li  Li60  1  0.39949942  0.63370273  0.73152710  1
  Li  Li61  1  0.80617863  0.57507512  0.85139943  1
  Li  Li62  1  0.13952134  0.99396097  0.66456633  1
  Li  Li63  1  0.84099127  0.53601359  0.37700487  1
  Li  Li64  1  0.53601359  0.84099127  0.37700487  1
  Li  Li65  1  0.16792419  0.65792141  0.68317244  1
  Li  Li66  1  0.24825743  0.78559964  0.03385707  1
  Li  Li67  1  0.67060536  0.52504498  0.66456633  1
  Li  Li68  1  0.36629727  0.66797232  0.26847290  1
  Li  Li69  1  0.99126095  0.99126095  0.49998298  1
  Li  Li70  1  0.37587519  0.12659457  0.24944029  1
  Li  Li71  1  0.93293457  0.25928384  0.19221841  1
  Li  Li72  1  0.75174257  0.75174257  0.96614293  1
  Li  Li73  1  0.24543327  0.37857629  0.91868108  1
  Li  Li74  1  0.32939464  0.86047866  0.33543367  1
  Li  Li75  1  0.12284571  0.87356510  0.24944029  1
  Li  Li76  1  0.68815377  0.52833532  0.21648908  1
  Li  Li77  1  0.49127797  0.00873905  0.50001702  1
  Li  Li78  1  0.78559964  0.24825743  0.03385707  1
  Li  Li79  1  0.67324781  0.54010480  0.91868108  1
  Li  Li80  1  0.12643490  0.87340543  0.75055971  1
  Li  Li81  1  0.86047866  0.32939464  0.33543367  1
  Li  Li82  1  0.48475174  0.34207859  0.31682756  1
  Li  Li83  1  0.65792141  0.16792419  0.68317244  1
  Li  Li84  1  0.72917251  0.09645288  0.82562539  1
  Li  Li85  1  0.90217563  0.60050058  0.26847290  1
  Li  Li86  1  0.25928384  0.93293457  0.19221841  1
  Li  Li87  1  0.60435326  0.60435326  0.79111007  1
  Li  Li88  1  0.74071616  0.74071616  0.80778159  1
  Li  Li89  1  0.19382137  0.72367569  0.14860057  1
  Li  Li90  1  0.52504498  0.67060536  0.66456633  1
  Li  Li91  1  0.00873905  0.49127797  0.50001702  1
  Li  Li92  1  0.06706543  0.06706543  0.80778159  1
  Li  Li93  1  0.81324318  0.39564674  0.20888993  1
  Li  Li94  1  0.37857629  0.24543327  0.91868108  1
  Li  Li95  1  0.94417526  0.94417526  0.62841996  1
  Li  Li96  1  0.31184623  0.31184623  0.78351092  1
  Li  Li97  1  0.39564674  0.81324318  0.20888993  1
  Li  Li98  1  0.99396097  0.13952134  0.66456633  1
  Li  Li99  1  0.62142371  0.32675219  0.08131892  1
  Li  Li100  1  0.54010480  0.67324781  0.91868108  1
  Li  Li101  1  0.27632431  0.04522079  0.85139943  1
  Li  Li102  1  0.32675219  0.62142371  0.08131892  1
  Li  Li103  1  0.60050058  0.90217563  0.26847290  1
  Li  Li104  1  0.51524826  0.02525103  0.68317244  1
  Li  Li105  1  0.34207859  0.48475174  0.31682756  1
  Li  Li106  1  0.18675682  0.18675682  0.79111007  1
  Li  Li107  1  0.47166468  0.47166468  0.78351092  1
  Li  Li108  1  0.63370273  0.39949942  0.73152710  1
  Li  Li109  1  0.27082749  0.27082749  0.17437461  1
  Li  Li110  1  0.21440036  0.21440036  0.96614293  1
  Li  Li111  1  0.68424470  0.68424470  0.62841996  1
  Li  Li112  1  0.09645288  0.72917251  0.82562539  1
  Li  Li113  1  0.66797232  0.36629727  0.26847290  1
  Li  Li114  1  0.87356510  0.12284571  0.24944029  1
  Li  Li115  1  0.42492488  0.95477921  0.14860057  1
  Li  Li116  1  0.15900873  0.15900873  0.62299513  1
  Li  Li117  1  0.05582474  0.31575530  0.37158004  1
  Li  Li118  1  0.12659457  0.37587519  0.24944029  1
  N  N119  1  0.50000000  0.31285668  1.00000000  1
  N  N120  1  0.59152794  0.59152794  0.18305588  1
  N  N121  1  0.31285668  0.50000000  1.00000000  1
  N  N122  1  0.68714332  0.50000000  0.00000000  1
  N  N123  1  0.25000000  0.75000000  0.50000000  1
  N  N124  1  0.00000000  0.00000000  0.00000000  1
  N  N125  1  0.50000000  0.68714332  0.00000000  1
  N  N126  1  0.75000000  0.25000000  0.50000000  1
  N  N127  1  0.40847206  0.40847206  0.81694412  1
