# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26393033
_cell_length_b   10.26376211
_cell_length_c   47.71574488
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al90 Fe90'
_cell_volume   4782.82338596
_cell_formula_units_Z   90
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
  Al  Al1  1  0.454661  0.784042  0.324171  1
  Al  Al2  1  0.783769  0.454934  0.324171  1
  Al  Al3  1  0.830354  0.830627  0.310888  1
  Al  Al4  1  0.203387  0.870777  0.295183  1
  Al  Al5  1  0.538631  0.538905  0.295738  1
  Al  Al6  1  0.870502  0.203661  0.295183  1
  Al  Al7  1  0.239354  0.239629  0.282191  1
  Al  Al8  1  0.164318  0.490872  0.310430  1
  Al  Al9  1  0.490598  0.164591  0.310429  1
  Al  Al10  1  0.336717  0.671582  0.367984  1
  Al  Al11  1  0.671312  0.336987  0.367984  1
  Al  Al12  1  0.710698  0.710968  0.353971  1
  Al  Al13  1  0.082536  0.750021  0.339865  1
  Al  Al14  1  0.416170  0.416442  0.339705  1
  Al  Al15  1  0.749750  0.082808  0.339865  1
  Al  Al16  1  0.122283  0.122556  0.322973  1
  Al  Al17  1  0.042910  0.377923  0.354047  1
  Al  Al18  1  0.377653  0.043180  0.354047  1
  Al  Al19  1  0.219852  0.553315  0.411803  1
  Al  Al20  1  0.553048  0.220119  0.411803  1
  Al  Al21  1  0.592612  0.592879  0.397416  1
  Al  Al22  1  0.964558  0.631488  0.382385  1
  Al  Al23  1  0.298287  0.298556  0.383162  1
  Al  Al24  1  0.631219  0.964826  0.382385  1
  Al  Al25  1  0.004236  0.004506  0.368079  1
  Al  Al26  1  0.925983  0.259272  0.397146  1
  Al  Al27  1  0.259004  0.926251  0.397146  1
  Al  Al28  1  0.101845  0.435693  0.455307  1
  Al  Al29  1  0.435429  0.102109  0.455307  1
  Al  Al30  1  0.474751  0.475016  0.440816  1
  Al  Al31  1  0.846919  0.514101  0.426162  1
  Al  Al32  1  0.180424  0.180691  0.426033  1
  Al  Al33  1  0.513835  0.847185  0.426162  1
  Al  Al34  1  0.886503  0.886770  0.411898  1
  Al  Al35  1  0.807984  0.141511  0.440844  1
  Al  Al36  1  0.141246  0.808249  0.440844  1
  Al  Al37  1  0.984225  0.317798  0.498765  1
  Al  Al38  1  0.317536  0.984486  0.498765  1
  Al  Al39  1  0.356828  0.357090  0.484363  1
  Al  Al40  1  0.729496  0.396235  0.469766  1
  Al  Al41  1  0.062783  0.063047  0.469754  1
  Al  Al42  1  0.395972  0.729760  0.469766  1
  Al  Al43  1  0.768747  0.769011  0.455299  1
  Al  Al44  1  0.690094  0.023699  0.484251  1
  Al  Al45  1  0.023437  0.690356  0.484251  1
  Al  Al46  1  0.866553  0.199873  0.542303  1
  Al  Al47  1  0.199615  0.866811  0.542303  1
  Al  Al48  1  0.239065  0.239324  0.527823  1
  Al  Al49  1  0.611611  0.278542  0.513255  1
  Al  Al50  1  0.945019  0.945279  0.513386  1
  Al  Al51  1  0.278281  0.611871  0.513255  1
  Al  Al52  1  0.650929  0.651190  0.498870  1
  Al  Al53  1  0.572439  0.905871  0.527855  1
  Al  Al54  1  0.905612  0.572699  0.527855  1
  Al  Al55  1  0.748614  0.082304  0.585808  1
  Al  Al56  1  0.082049  0.748870  0.585808  1
  Al  Al57  1  0.121420  0.121677  0.571390  1
  Al  Al58  1  0.493775  0.160605  0.556784  1
  Al  Al59  1  0.827191  0.827449  0.556786  1
  Al  Al60  1  0.160347  0.494032  0.556784  1
  Al  Al61  1  0.533157  0.533416  0.542229  1
  Al  Al62  1  0.454546  0.788507  0.571504  1
  Al  Al63  1  0.788251  0.454802  0.571504  1
  Al  Al64  1  0.631628  0.963982  0.629632  1
  Al  Al65  1  0.963730  0.631881  0.629632  1
  Al  Al66  1  0.003812  0.004065  0.615317  1
  Al  Al67  1  0.376008  0.042757  0.600295  1
  Al  Al68  1  0.709335  0.709589  0.600560  1
  Al  Al69  1  0.042502  0.376263  0.600295  1
  Al  Al70  1  0.415327  0.415582  0.585865  1
  Al  Al71  1  0.336807  0.670400  0.614527  1
  Al  Al72  1  0.670146  0.337061  0.614527  1
  Al  Al73  1  0.511061  0.850064  0.674248  1
  Al  Al74  1  0.849815  0.511311  0.674249  1
  Al  Al75  1  0.885401  0.885652  0.657811  1
  Al  Al76  1  0.257220  0.925564  0.643614  1
  Al  Al77  1  0.591511  0.591763  0.643193  1
  Al  Al78  1  0.925312  0.257472  0.643614  1
  Al  Al79  1  0.297939  0.298192  0.629657  1
  Al  Al80  1  0.218613  0.552611  0.657907  1
  Al  Al81  1  0.552360  0.218864  0.657907  1
  Al  Al82  1  0.396214  0.729069  0.715737  1
  Al  Al83  1  0.728821  0.396461  0.715737  1
  Al  Al84  1  0.765395  0.765643  0.702843  1
  Al  Al85  1  0.143447  0.802939  0.687323  1
  Al  Al86  1  0.476143  0.476391  0.687685  1
  Al  Al87  1  0.802690  0.143696  0.687322  1
  Al  Al88  1  0.183473  0.183723  0.673037  1
  Al  Al89  1  0.096284  0.429956  0.702270  1
  Al  Al90  1  0.429707  0.096533  0.702270  1
  Fe  Fe91  1  0.718048  0.056737  0.289893  1
  Fe  Fe92  1  0.056461  0.718324  0.289893  1
  Fe  Fe93  1  0.974774  0.975047  0.317443  1
  Fe  Fe94  1  0.356782  0.010840  0.303875  1
  Fe  Fe95  1  0.686353  0.686629  0.303620  1
  Fe  Fe96  1  0.010565  0.357057  0.303875  1
  Fe  Fe97  1  0.391247  0.391523  0.289283  1
  Fe  Fe98  1  0.305744  0.639786  0.317253  1
  Fe  Fe99  1  0.639513  0.306016  0.317253  1
  Fe  Fe100  1  0.600882  0.935375  0.331120  1
  Fe  Fe101  1  0.935103  0.601154  0.331120  1
  Fe  Fe102  1  0.857323  0.857593  0.361424  1
  Fe  Fe103  1  0.229584  0.897900  0.346414  1
  Fe  Fe104  1  0.562912  0.563184  0.347067  1
  Fe  Fe105  1  0.897628  0.229856  0.346414  1
  Fe  Fe106  1  0.268431  0.268703  0.333092  1
  Fe  Fe107  1  0.190548  0.523745  0.361182  1
  Fe  Fe108  1  0.523474  0.190819  0.361182  1
  Fe  Fe109  1  0.484381  0.817359  0.375236  1
  Fe  Fe110  1  0.817090  0.484650  0.375236  1
  Fe  Fe111  1  0.739647  0.739914  0.404572  1
  Fe  Fe112  1  0.111873  0.779047  0.390232  1
  Fe  Fe113  1  0.445696  0.445965  0.390142  1
  Fe  Fe114  1  0.778778  0.112141  0.390233  1
  Fe  Fe115  1  0.150987  0.151256  0.374833  1
  Fe  Fe116  1  0.072429  0.406724  0.404609  1
  Fe  Fe117  1  0.406457  0.072697  0.404609  1
  Fe  Fe118  1  0.366570  0.700522  0.418910  1
  Fe  Fe119  1  0.700255  0.366836  0.418910  1
  Fe  Fe120  1  0.621738  0.622002  0.448113  1
  Fe  Fe121  1  0.994112  0.660977  0.433392  1
  Fe  Fe122  1  0.327590  0.327855  0.433701  1
  Fe  Fe123  1  0.660711  0.994378  0.433392  1
  Fe  Fe124  1  0.033489  0.033755  0.418936  1
  Fe  Fe125  1  0.955042  0.288556  0.447960  1
  Fe  Fe126  1  0.288291  0.955307  0.447960  1
  Fe  Fe127  1  0.249061  0.582577  0.462531  1
  Fe  Fe128  1  0.582313  0.249324  0.462531  1
  Fe  Fe129  1  0.503921  0.504182  0.491529  1
  Fe  Fe130  1  0.876308  0.543396  0.477020  1
  Fe  Fe131  1  0.209764  0.210027  0.476961  1
  Fe  Fe132  1  0.543133  0.876570  0.477020  1
  Fe  Fe133  1  0.915759  0.916023  0.462607  1
  Fe  Fe134  1  0.837253  0.170697  0.491563  1
  Fe  Fe135  1  0.170436  0.837515  0.491563  1
  Fe  Fe136  1  0.131136  0.464876  0.506049  1
  Fe  Fe137  1  0.464615  0.131397  0.506049  1
  Fe  Fe138  1  0.386094  0.386353  0.535094  1
  Fe  Fe139  1  0.758814  0.425521  0.520608  1
  Fe  Fe140  1  0.092076  0.092335  0.520564  1
  Fe  Fe141  1  0.425261  0.759074  0.520608  1
  Fe  Fe142  1  0.797966  0.798227  0.506051  1
  Fe  Fe143  1  0.719354  0.053010  0.535044  1
  Fe  Fe144  1  0.052751  0.719613  0.535044  1
  Fe  Fe145  1  0.013408  0.347020  0.549543  1
  Fe  Fe146  1  0.346762  0.013666  0.549543  1
  Fe  Fe147  1  0.268398  0.268655  0.578701  1
  Fe  Fe148  1  0.640833  0.307818  0.563937  1
  Fe  Fe149  1  0.974368  0.974625  0.564263  1
  Fe  Fe150  1  0.307561  0.641090  0.563937  1
  Fe  Fe151  1  0.680133  0.680391  0.549694  1
  Fe  Fe152  1  0.601835  0.935115  0.578712  1
  Fe  Fe153  1  0.934859  0.602091  0.578712  1
  Fe  Fe154  1  0.895960  0.228814  0.593015  1
  Fe  Fe155  1  0.228559  0.896215  0.593015  1
  Fe  Fe156  1  0.151055  0.151308  0.622239  1
  Fe  Fe157  1  0.522990  0.189600  0.607458  1
  Fe  Fe158  1  0.856493  0.856747  0.607408  1
  Fe  Fe159  1  0.189346  0.523244  0.607458  1
  Fe  Fe160  1  0.562377  0.562632  0.592827  1
  Fe  Fe161  1  0.483777  0.818300  0.622617  1
  Fe  Fe162  1  0.818046  0.484031  0.622617  1
  Fe  Fe163  1  0.777812  0.111776  0.636471  1
  Fe  Fe164  1  0.111524  0.778065  0.636471  1
  Fe  Fe165  1  0.033442  0.033692  0.666731  1
  Fe  Fe166  1  0.405864  0.071718  0.650821  1
  Fe  Fe167  1  0.737828  0.738079  0.651499  1
  Fe  Fe168  1  0.071467  0.406115  0.650821  1
  Fe  Fe169  1  0.444912  0.445165  0.636647  1
  Fe  Fe170  1  0.367013  0.699547  0.664761  1
  Fe  Fe171  1  0.699297  0.367264  0.664761  1
  Fe  Fe172  1  0.661259  0.994770  0.680411  1
  Fe  Fe173  1  0.994520  0.661509  0.680411  1
  Fe  Fe174  1  0.915686  0.915933  0.707650  1
  Fe  Fe175  1  0.276646  0.956925  0.693804  1
  Fe  Fe176  1  0.620719  0.620968  0.692735  1
  Fe  Fe177  1  0.956677  0.276894  0.693804  1
  Fe  Fe178  1  0.329980  0.330230  0.680551  1
  Fe  Fe179  1  0.247190  0.575070  0.708217  1
  Fe  Fe180  1  0.574824  0.247436  0.708217  1
