# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.89976696
_cell_length_b   9.61907177
_cell_length_c   46.81467230
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.20772989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4455.93490487
_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  0.239654  0.063075  0.284346  1
  Fe  Fe2  1  0.629625  0.089736  0.275569  1
  Fe  Fe3  1  0.854833  0.044245  0.293604  1
  Fe  Fe4  1  0.239654  0.563075  0.284346  1
  Fe  Fe5  1  0.629625  0.589736  0.275569  1
  Fe  Fe6  1  0.854833  0.544245  0.293604  1
  Fe  Fe7  1  0.303763  0.289123  0.294644  1
  Fe  Fe8  1  0.681265  0.316729  0.285692  1
  Fe  Fe9  1  0.074731  0.334386  0.276702  1
  Fe  Fe10  1  0.303763  0.789123  0.294644  1
  Fe  Fe11  1  0.681265  0.816729  0.285692  1
  Fe  Fe12  1  0.074731  0.834386  0.276702  1
  Fe  Fe13  1  0.078542  0.011975  0.314328  1
  Fe  Fe14  1  0.464571  0.022336  0.304081  1
  Fe  Fe15  1  0.690816  0.990068  0.325148  1
  Fe  Fe16  1  0.078542  0.511975  0.314328  1
  Fe  Fe17  1  0.464571  0.522336  0.304081  1
  Fe  Fe18  1  0.690816  0.490068  0.325148  1
  Fe  Fe19  1  0.133784  0.240071  0.326173  1
  Fe  Fe20  1  0.519982  0.255637  0.316510  1
  Fe  Fe21  1  0.909110  0.274815  0.303950  1
  Fe  Fe22  1  0.133784  0.740071  0.326173  1
  Fe  Fe23  1  0.519982  0.755637  0.316510  1
  Fe  Fe24  1  0.909110  0.774815  0.303950  1
  Fe  Fe25  1  0.917816  0.949379  0.343867  1
  Fe  Fe26  1  0.301704  0.971263  0.335372  1
  Fe  Fe27  1  0.530066  0.930809  0.354845  1
  Fe  Fe28  1  0.917816  0.449379  0.343867  1
  Fe  Fe29  1  0.301704  0.471263  0.335372  1
  Fe  Fe30  1  0.530066  0.430809  0.354845  1
  Fe  Fe31  1  0.966899  0.179322  0.355614  1
  Fe  Fe32  1  0.356594  0.197205  0.345864  1
  Fe  Fe33  1  0.744832  0.216764  0.335057  1
  Fe  Fe34  1  0.966899  0.679322  0.355614  1
  Fe  Fe35  1  0.356594  0.697205  0.345864  1
  Fe  Fe36  1  0.744832  0.716764  0.335057  1
  Fe  Fe37  1  0.754875  0.891354  0.375175  1
  Fe  Fe38  1  0.141236  0.912687  0.365337  1
  Fe  Fe39  1  0.367265  0.872197  0.385279  1
  Fe  Fe40  1  0.754875  0.391354  0.375175  1
  Fe  Fe41  1  0.141236  0.412687  0.365337  1
  Fe  Fe42  1  0.367265  0.372197  0.385279  1
  Fe  Fe43  1  0.804438  0.119612  0.386094  1
  Fe  Fe44  1  0.191126  0.140520  0.376637  1
  Fe  Fe45  1  0.580016  0.159252  0.366672  1
  Fe  Fe46  1  0.804438  0.619612  0.386094  1
  Fe  Fe47  1  0.191126  0.640520  0.376637  1
  Fe  Fe48  1  0.580016  0.659252  0.366672  1
  Fe  Fe49  1  0.591892  0.833872  0.405579  1
  Fe  Fe50  1  0.978822  0.853485  0.395036  1
  Fe  Fe51  1  0.203776  0.814511  0.415638  1
  Fe  Fe52  1  0.591892  0.333872  0.405579  1
  Fe  Fe53  1  0.978822  0.353485  0.395036  1
  Fe  Fe54  1  0.203776  0.314511  0.415638  1
  Fe  Fe55  1  0.640925  0.061544  0.416924  1
  Fe  Fe56  1  0.027767  0.081769  0.406710  1
  Fe  Fe57  1  0.415874  0.100331  0.396675  1
  Fe  Fe58  1  0.640925  0.561544  0.416924  1
  Fe  Fe59  1  0.027767  0.581769  0.406710  1
  Fe  Fe60  1  0.415874  0.600331  0.396675  1
  Fe  Fe61  1  0.428867  0.774900  0.435739  1
  Fe  Fe62  1  0.816291  0.794348  0.425622  1
  Fe  Fe63  1  0.040823  0.755826  0.445719  1
  Fe  Fe64  1  0.428867  0.274900  0.435739  1
  Fe  Fe65  1  0.816291  0.294348  0.425622  1
  Fe  Fe66  1  0.040823  0.255826  0.445719  1
  Fe  Fe67  1  0.477530  0.002872  0.447269  1
  Fe  Fe68  1  0.865171  0.022438  0.436943  1
  Fe  Fe69  1  0.252845  0.041880  0.427043  1
  Fe  Fe70  1  0.477530  0.502872  0.447269  1
  Fe  Fe71  1  0.865171  0.522438  0.436943  1
  Fe  Fe72  1  0.252845  0.541880  0.427043  1
  Fe  Fe73  1  0.265633  0.716558  0.466040  1
  Fe  Fe74  1  0.653396  0.735970  0.456053  1
  Fe  Fe75  1  0.878005  0.696920  0.476127  1
  Fe  Fe76  1  0.265633  0.216558  0.466040  1
  Fe  Fe77  1  0.653396  0.235970  0.456053  1
  Fe  Fe78  1  0.878005  0.196920  0.476127  1
  Fe  Fe79  1  0.314560  0.944155  0.477550  1
  Fe  Fe80  1  0.702255  0.963782  0.467434  1
  Fe  Fe81  1  0.089651  0.983596  0.457307  1
  Fe  Fe82  1  0.314560  0.444155  0.477550  1
  Fe  Fe83  1  0.702255  0.463782  0.467434  1
  Fe  Fe84  1  0.089651  0.483596  0.457307  1
  Fe  Fe85  1  0.102657  0.657960  0.496284  1
  Fe  Fe86  1  0.490431  0.677328  0.486274  1
  Fe  Fe87  1  0.715139  0.638238  0.506546  1
  Fe  Fe88  1  0.102657  0.157960  0.496284  1
  Fe  Fe89  1  0.490431  0.177328  0.486274  1
  Fe  Fe90  1  0.715139  0.138238  0.506546  1
  Fe  Fe91  1  0.151493  0.885700  0.507824  1
  Fe  Fe92  1  0.539268  0.905067  0.497813  1
  Fe  Fe93  1  0.926785  0.924790  0.487552  1
  Fe  Fe94  1  0.151493  0.385700  0.507824  1
  Fe  Fe95  1  0.539268  0.405067  0.497813  1
  Fe  Fe96  1  0.926785  0.424790  0.487552  1
  Fe  Fe97  1  0.939669  0.599246  0.526663  1
  Fe  Fe98  1  0.327365  0.618873  0.516548  1
  Fe  Fe99  1  0.552274  0.579432  0.536791  1
  Fe  Fe100  1  0.939669  0.099246  0.526663  1
  Fe  Fe101  1  0.327365  0.118873  0.516548  1
  Fe  Fe102  1  0.552274  0.079432  0.536791  1
  Fe  Fe103  1  0.988528  0.827057  0.538045  1
  Fe  Fe104  1  0.376292  0.846470  0.528058  1
  Fe  Fe105  1  0.763920  0.866108  0.517971  1
  Fe  Fe106  1  0.988528  0.327057  0.538045  1
  Fe  Fe107  1  0.376292  0.346470  0.528058  1
  Fe  Fe108  1  0.763920  0.366108  0.517971  1
  Fe  Fe109  1  0.776754  0.540590  0.557154  1
  Fe  Fe110  1  0.164395  0.560155  0.546829  1
  Fe  Fe111  1  0.389079  0.521147  0.567055  1
  Fe  Fe112  1  0.776754  0.040590  0.557154  1
  Fe  Fe113  1  0.164395  0.060155  0.546829  1
  Fe  Fe114  1  0.389079  0.021147  0.567055  1
  Fe  Fe115  1  0.825633  0.768679  0.568476  1
  Fe  Fe116  1  0.213057  0.788128  0.558359  1
  Fe  Fe117  1  0.601101  0.807202  0.548378  1
  Fe  Fe118  1  0.825633  0.268679  0.568476  1
  Fe  Fe119  1  0.213057  0.288128  0.558359  1
  Fe  Fe120  1  0.601101  0.307202  0.548378  1
  Fe  Fe121  1  0.614157  0.481258  0.587388  1
  Fe  Fe122  1  1.001000  0.501484  0.577174  1
  Fe  Fe123  1  0.226050  0.462697  0.597423  1
  Fe  Fe124  1  0.614157  0.981258  0.587388  1
  Fe  Fe125  1  1.001000  0.001484  0.577174  1
  Fe  Fe126  1  0.226050  0.962697  0.597423  1
  Fe  Fe127  1  0.663103  0.709543  0.599062  1
  Fe  Fe128  1  0.050033  0.729156  0.588518  1
  Fe  Fe129  1  0.438149  0.748517  0.578459  1
  Fe  Fe130  1  0.663103  0.209543  0.599062  1
  Fe  Fe131  1  0.050033  0.229156  0.588518  1
  Fe  Fe132  1  0.438149  0.248517  0.578459  1
  Fe  Fe133  1  0.450799  0.422507  0.617460  1
  Fe  Fe134  1  0.837487  0.443416  0.608004  1
  Fe  Fe135  1  0.061908  0.403776  0.627425  1
  Fe  Fe136  1  0.450799  0.922507  0.617460  1
  Fe  Fe137  1  0.837487  0.943416  0.608004  1
  Fe  Fe138  1  0.061908  0.903776  0.627425  1
  Fe  Fe139  1  0.500689  0.650341  0.628760  1
  Fe  Fe140  1  0.887050  0.671673  0.618923  1
  Fe  Fe141  1  0.274659  0.690830  0.608819  1
  Fe  Fe142  1  0.500689  0.150341  0.628760  1
  Fe  Fe143  1  0.887050  0.171673  0.618923  1
  Fe  Fe144  1  0.274659  0.190830  0.608819  1
  Fe  Fe145  1  0.285330  0.365823  0.648234  1
  Fe  Fe146  1  0.675025  0.383706  0.638484  1
  Fe  Fe147  1  0.897092  0.346264  0.659041  1
  Fe  Fe148  1  0.285330  0.865823  0.648234  1
  Fe  Fe149  1  0.675025  0.883706  0.638484  1
  Fe  Fe150  1  0.897092  0.846264  0.659041  1
  Fe  Fe151  1  0.340221  0.591764  0.658726  1
  Fe  Fe152  1  0.724109  0.613649  0.650230  1
  Fe  Fe153  1  0.111859  0.632219  0.639253  1
  Fe  Fe154  1  0.340221  0.091764  0.658726  1
  Fe  Fe155  1  0.724109  0.113649  0.650230  1
  Fe  Fe156  1  0.111859  0.132219  0.639253  1
  Fe  Fe157  1  0.121943  0.307391  0.677587  1
  Fe  Fe158  1  0.508141  0.322957  0.667924  1
  Fe  Fe159  1  0.732815  0.288213  0.690147  1
  Fe  Fe160  1  0.121943  0.807391  0.677587  1
  Fe  Fe161  1  0.508141  0.822957  0.667924  1
  Fe  Fe162  1  0.732815  0.788213  0.690147  1
  Fe  Fe163  1  0.177354  0.540692  0.690017  1
  Fe  Fe164  1  0.563382  0.551053  0.679770  1
  Fe  Fe165  1  0.951108  0.572960  0.668949  1
  Fe  Fe166  1  0.177354  0.040692  0.690017  1
  Fe  Fe167  1  0.563382  0.051053  0.679770  1
  Fe  Fe168  1  0.951108  0.072960  0.668949  1
  Fe  Fe169  1  0.960660  0.246299  0.708406  1
  Fe  Fe170  1  0.338161  0.273905  0.699454  1
  Fe  Fe171  1  0.567193  0.228641  0.717396  1
  Fe  Fe172  1  0.960660  0.746299  0.708406  1
  Fe  Fe173  1  0.338161  0.773905  0.699454  1
  Fe  Fe174  1  0.567193  0.728641  0.717396  1
  Fe  Fe175  1  0.012299  0.473292  0.718528  1
  Fe  Fe176  1  0.402271  0.499953  0.709752  1
  Fe  Fe177  1  0.787091  0.518783  0.700493  1
  Fe  Fe178  1  0.012299  0.973292  0.718528  1
  Fe  Fe179  1  0.402271  0.999953  0.709752  1
  Fe  Fe180  1  0.787091  0.018783  0.700493  1
