# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28861482
_cell_length_b   10.27899165
_cell_length_c   47.89264908
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4819.24099366
_cell_formula_units_Z   180
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
  Fe  Fe1  1  0.712405  0.047117  0.290191  1
  Fe  Fe2  1  0.052703  0.716573  0.289899  1
  Fe  Fe3  1  0.967203  0.968099  0.318360  1
  Fe  Fe4  1  0.349499  0.005275  0.304183  1
  Fe  Fe5  1  0.670682  0.684127  0.304186  1
  Fe  Fe6  1  0.006849  0.341446  0.304783  1
  Fe  Fe7  1  0.381851  0.387431  0.289900  1
  Fe  Fe8  1  0.298896  0.633500  0.318459  1
  Fe  Fe9  1  0.633487  0.301811  0.318358  1
  Fe  Fe10  1  0.445366  0.779914  0.326159  1
  Fe  Fe11  1  0.900307  0.569606  0.283400  1
  Fe  Fe12  1  0.823604  0.820002  0.311744  1
  Fe  Fe13  1  0.197876  0.865510  0.296997  1
  Fe  Fe14  1  0.530810  0.532591  0.296996  1
  Fe  Fe15  1  0.861819  0.196515  0.296502  1
  Fe  Fe16  1  0.234889  0.235024  0.283400  1
  Fe  Fe17  1  0.152371  0.486995  0.311575  1
  Fe  Fe18  1  0.485381  0.158201  0.311741  1
  Fe  Fe19  1  0.594271  0.928805  0.332485  1
  Fe  Fe20  1  0.928435  0.595815  0.334250  1
  Fe  Fe21  1  0.849890  0.850995  0.362729  1
  Fe  Fe22  1  0.222172  0.890845  0.348338  1
  Fe  Fe23  1  0.556344  0.556670  0.348337  1
  Fe  Fe24  1  0.889450  0.223950  0.347820  1
  Fe  Fe25  1  0.261265  0.262987  0.334249  1
  Fe  Fe26  1  0.182873  0.517335  0.362685  1
  Fe  Fe27  1  0.516528  0.184353  0.362728  1
  Fe  Fe28  1  0.329808  0.664240  0.369750  1
  Fe  Fe29  1  0.779195  0.450602  0.325161  1
  Fe  Fe30  1  0.702305  0.704815  0.355495  1
  Fe  Fe31  1  0.075705  0.743502  0.341204  1
  Fe  Fe32  1  0.408965  0.410239  0.341203  1
  Fe  Fe33  1  0.742008  0.076549  0.341014  1
  Fe  Fe34  1  0.116045  0.113745  0.325161  1
  Fe  Fe35  1  0.035817  0.370300  0.355677  1
  Fe  Fe36  1  0.370334  0.036784  0.355492  1
  Fe  Fe37  1  0.476925  0.811340  0.377073  1
  Fe  Fe38  1  0.809977  0.478340  0.376729  1
  Fe  Fe39  1  0.731877  0.733417  0.406052  1
  Fe  Fe40  1  0.104667  0.772637  0.391645  1
  Fe  Fe41  1  0.438268  0.439035  0.391644  1
  Fe  Fe42  1  0.771290  0.105659  0.391506  1
  Fe  Fe43  1  0.143931  0.144387  0.376728  1
  Fe  Fe44  1  0.065341  0.399667  0.406115  1
  Fe  Fe45  1  0.399091  0.066203  0.406050  1
  Fe  Fe46  1  0.212484  0.546786  0.413294  1
  Fe  Fe47  1  0.663801  0.330901  0.369611  1
  Fe  Fe48  1  0.585207  0.586067  0.398834  1
  Fe  Fe49  1  0.957494  0.625356  0.384533  1
  Fe  Fe50  1  0.290960  0.291888  0.384533  1
  Fe  Fe51  1  0.624012  0.958403  0.383976  1
  Fe  Fe52  1  0.996469  0.998236  0.369613  1
  Fe  Fe53  1  0.918397  0.252739  0.398591  1
  Fe  Fe54  1  0.251721  0.919555  0.398834  1
  Fe  Fe55  1  0.359502  0.693781  0.420470  1
  Fe  Fe56  1  0.693016  0.360372  0.420379  1
  Fe  Fe57  1  0.614498  0.615307  0.449444  1
  Fe  Fe58  1  0.986938  0.654618  0.435028  1
  Fe  Fe59  1  0.320382  0.321174  0.435027  1
  Fe  Fe60  1  0.653576  0.987811  0.434847  1
  Fe  Fe61  1  0.026095  0.027294  0.420380  1
  Fe  Fe62  1  0.947754  0.281943  0.449319  1
  Fe  Fe63  1  0.281115  0.948689  0.449444  1
  Fe  Fe64  1  0.094791  0.428960  0.456675  1
  Fe  Fe65  1  0.545950  0.213410  0.413282  1
  Fe  Fe66  1  0.467530  0.468252  0.442215  1
  Fe  Fe67  1  0.839732  0.507549  0.427605  1
  Fe  Fe68  1  0.173293  0.173988  0.427605  1
  Fe  Fe69  1  0.506532  0.840792  0.427728  1
  Fe  Fe70  1  0.879108  0.880254  0.413283  1
  Fe  Fe71  1  0.800700  0.134913  0.442141  1
  Fe  Fe72  1  0.134040  0.801743  0.442216  1
  Fe  Fe73  1  0.241906  0.576052  0.463897  1
  Fe  Fe74  1  0.575311  0.242675  0.463897  1
  Fe  Fe75  1  0.496896  0.497488  0.492832  1
  Fe  Fe76  1  0.869253  0.536800  0.478319  1
  Fe  Fe77  1  0.202699  0.203353  0.478319  1
  Fe  Fe78  1  0.535989  0.870091  0.478383  1
  Fe  Fe79  1  0.908530  0.909457  0.463898  1
  Fe  Fe80  1  0.830113  0.164169  0.492797  1
  Fe  Fe81  1  0.163432  0.830952  0.492833  1
  Fe  Fe82  1  0.977152  0.311185  0.499996  1
  Fe  Fe83  1  0.428289  0.095578  0.456669  1
  Fe  Fe84  1  0.349784  0.350437  0.485605  1
  Fe  Fe85  1  0.722357  0.389685  0.471079  1
  Fe  Fe86  1  0.055563  0.056480  0.471080  1
  Fe  Fe87  1  0.388959  0.723083  0.471143  1
  Fe  Fe88  1  0.761409  0.762458  0.456670  1
  Fe  Fe89  1  0.683041  0.017120  0.485555  1
  Fe  Fe90  1  0.016358  0.683863  0.485605  1
  Fe  Fe91  1  0.124201  0.458213  0.507271  1
  Fe  Fe92  1  0.457649  0.124865  0.507301  1
  Fe  Fe93  1  0.379199  0.379676  0.536203  1
  Fe  Fe94  1  0.751767  0.418963  0.521757  1
  Fe  Fe95  1  0.084997  0.085734  0.521757  1
  Fe  Fe96  1  0.418392  0.752361  0.521822  1
  Fe  Fe97  1  0.790853  0.791662  0.507302  1
  Fe  Fe98  1  0.712461  0.046383  0.536204  1
  Fe  Fe99  1  0.045754  0.713122  0.536203  1
  Fe  Fe100  1  0.859506  0.193406  0.543455  1
  Fe  Fe101  1  0.310532  0.977897  0.500089  1
  Fe  Fe102  1  0.232137  0.232618  0.528985  1
  Fe  Fe103  1  0.604723  0.271951  0.514546  1
  Fe  Fe104  1  0.937962  0.938712  0.514546  1
  Fe  Fe105  1  0.271313  0.605302  0.514495  1
  Fe  Fe106  1  0.643862  0.644567  0.500089  1
  Fe  Fe107  1  0.565405  0.899351  0.529047  1
  Fe  Fe108  1  0.898673  0.566082  0.528986  1
  Fe  Fe109  1  0.006535  0.340411  0.550628  1
  Fe  Fe110  1  0.339952  0.007105  0.550752  1
  Fe  Fe111  1  0.261631  0.261829  0.579645  1
  Fe  Fe112  1  0.634206  0.301256  0.565241  1
  Fe  Fe113  1  0.967423  0.968039  0.565241  1
  Fe  Fe114  1  0.300726  0.634558  0.565057  1
  Fe  Fe115  1  0.673226  0.673831  0.550752  1
  Fe  Fe116  1  0.594784  0.928573  0.579734  1
  Fe  Fe117  1  0.928040  0.595421  0.579646  1
  Fe  Fe118  1  0.741839  0.075604  0.586799  1
  Fe  Fe119  1  0.192795  0.860244  0.543461  1
  Fe  Fe120  1  0.114398  0.115071  0.572441  1
  Fe  Fe121  1  0.487072  0.154106  0.557928  1
  Fe  Fe122  1  0.820251  0.820928  0.557929  1
  Fe  Fe123  1  0.153573  0.487429  0.557857  1
  Fe  Fe124  1  0.526343  0.526695  0.543460  1
  Fe  Fe125  1  0.447839  0.781653  0.572564  1
  Fe  Fe126  1  0.781261  0.448209  0.572440  1
  Fe  Fe127  1  0.888823  0.222566  0.594109  1
  Fe  Fe128  1  0.222036  0.889666  0.594080  1
  Fe  Fe129  1  0.143831  0.144650  0.623164  1
  Fe  Fe130  1  0.516546  0.183302  0.608516  1
  Fe  Fe131  1  0.849605  0.850243  0.608517  1
  Fe  Fe132  1  0.182879  0.516577  0.608385  1
  Fe  Fe133  1  0.555922  0.555779  0.594078  1
  Fe  Fe134  1  0.477328  0.810991  0.623502  1
  Fe  Fe135  1  0.810994  0.477489  0.623164  1
  Fe  Fe136  1  0.624093  0.957722  0.630478  1
  Fe  Fe137  1  0.075132  0.742405  0.586780  1
  Fe  Fe138  1  0.997003  0.997488  0.616079  1
  Fe  Fe139  1  0.369361  0.036230  0.601424  1
  Fe  Fe140  1  0.702506  0.703086  0.601425  1
  Fe  Fe141  1  0.035857  0.369578  0.601188  1
  Fe  Fe142  1  0.408639  0.408896  0.586779  1
  Fe  Fe143  1  0.330170  0.663844  0.615509  1
  Fe  Fe144  1  0.663810  0.330680  0.616078  1
  Fe  Fe145  1  0.771016  0.104619  0.637269  1
  Fe  Fe146  1  0.104685  0.771593  0.637284  1
  Fe  Fe147  1  0.027152  0.026874  0.667511  1
  Fe  Fe148  1  0.398760  0.064707  0.652059  1
  Fe  Fe149  1  0.731147  0.732322  0.652061  1
  Fe  Fe150  1  0.065183  0.398746  0.651555  1
  Fe  Fe151  1  0.437985  0.438287  0.637283  1
  Fe  Fe152  1  0.359637  0.693158  0.665700  1
  Fe  Fe153  1  0.693332  0.360694  0.667510  1
  Fe  Fe154  1  0.506130  0.839633  0.675242  1
  Fe  Fe155  1  0.957395  0.625062  0.630343  1
  Fe  Fe156  1  0.879016  0.879193  0.658955  1
  Fe  Fe157  1  0.250978  0.919270  0.644647  1
  Fe  Fe158  1  0.585679  0.584568  0.644643  1
  Fe  Fe159  1  0.917819  0.251413  0.644715  1
  Fe  Fe160  1  0.291428  0.291027  0.630341  1
  Fe  Fe161  1  0.211997  0.545535  0.658781  1
  Fe  Fe162  1  0.545661  0.212544  0.658955  1
  Fe  Fe163  1  0.653435  0.986884  0.681675  1
  Fe  Fe164  1  0.988253  0.654785  0.681569  1
  Fe  Fe165  1  0.909174  0.905555  0.709871  1
  Fe  Fe166  1  0.272568  0.951112  0.695980  1
  Fe  Fe167  1  0.617645  0.605999  0.695976  1
  Fe  Fe168  1  0.943125  0.276525  0.696116  1
  Fe  Fe169  1  0.321318  0.321713  0.681567  1
  Fe  Fe170  1  0.236503  0.569858  0.710168  1
  Fe  Fe171  1  0.572193  0.242545  0.709873  1
  Fe  Fe172  1  0.386968  0.720309  0.716401  1
  Fe  Fe173  1  0.843035  0.507064  0.674287  1
  Fe  Fe174  1  0.758312  0.758002  0.703309  1
  Fe  Fe175  1  0.136205  0.798447  0.688247  1
  Fe  Fe176  1  0.464966  0.469659  0.688243  1
  Fe  Fe177  1  0.798877  0.132365  0.688131  1
  Fe  Fe178  1  0.173567  0.176542  0.674285  1
  Fe  Fe179  1  0.089503  0.422862  0.702866  1
  Fe  Fe180  1  0.424652  0.091678  0.703307  1
