# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28533985
_cell_length_b   10.27652731
_cell_length_c   47.77017362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4804.23463896
_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  0.712528  0.047188  0.292337  1
  Fe  Fe2  1  0.050398  0.715425  0.291646  1
  Fe  Fe3  1  0.966608  0.968162  0.319540  1
  Fe  Fe4  1  0.348040  0.006438  0.305801  1
  Fe  Fe5  1  0.671878  0.682632  0.305801  1
  Fe  Fe6  1  0.007071  0.341626  0.306256  1
  Fe  Fe7  1  0.380765  0.385060  0.291647  1
  Fe  Fe8  1  0.299165  0.633725  0.319443  1
  Fe  Fe9  1  0.633592  0.301170  0.319538  1
  Fe  Fe10  1  0.445623  0.780135  0.327235  1
  Fe  Fe11  1  0.899887  0.567669  0.285309  1
  Fe  Fe12  1  0.824077  0.819386  0.312921  1
  Fe  Fe13  1  0.196306  0.865108  0.298848  1
  Fe  Fe14  1  0.530463  0.530962  0.298847  1
  Fe  Fe15  1  0.861545  0.196193  0.298454  1
  Fe  Fe16  1  0.233014  0.234544  0.285308  1
  Fe  Fe17  1  0.152216  0.486792  0.312550  1
  Fe  Fe18  1  0.484810  0.158629  0.312919  1
  Fe  Fe19  1  0.594938  0.929436  0.333608  1
  Fe  Fe20  1  0.928858  0.596346  0.335240  1
  Fe  Fe21  1  0.849967  0.851046  0.363534  1
  Fe  Fe22  1  0.222394  0.890780  0.349277  1
  Fe  Fe23  1  0.556314  0.556859  0.349276  1
  Fe  Fe24  1  0.889632  0.224100  0.348900  1
  Fe  Fe25  1  0.261837  0.263369  0.335240  1
  Fe  Fe26  1  0.183067  0.517496  0.363471  1
  Fe  Fe27  1  0.516613  0.184397  0.363533  1
  Fe  Fe28  1  0.330016  0.664417  0.370584  1
  Fe  Fe29  1  0.779550  0.450940  0.326243  1
  Fe  Fe30  1  0.702521  0.704554  0.356363  1
  Fe  Fe31  1  0.076142  0.743663  0.342057  1
  Fe  Fe32  1  0.409165  0.410636  0.342056  1
  Fe  Fe33  1  0.742519  0.077023  0.342155  1
  Fe  Fe34  1  0.116422  0.114064  0.326243  1
  Fe  Fe35  1  0.035966  0.370414  0.356455  1
  Fe  Fe36  1  0.370109  0.036966  0.356362  1
  Fe  Fe37  1  0.477209  0.811592  0.377906  1
  Fe  Fe38  1  0.810301  0.478404  0.377709  1
  Fe  Fe39  1  0.732095  0.733505  0.407062  1
  Fe  Fe40  1  0.104888  0.772803  0.392645  1
  Fe  Fe41  1  0.438459  0.439231  0.392644  1
  Fe  Fe42  1  0.771553  0.105899  0.392639  1
  Fe  Fe43  1  0.144022  0.144683  0.377709  1
  Fe  Fe44  1  0.065527  0.399833  0.407102  1
  Fe  Fe45  1  0.399200  0.066399  0.407062  1
  Fe  Fe46  1  0.212638  0.546920  0.414297  1
  Fe  Fe47  1  0.663924  0.331130  0.370516  1
  Fe  Fe48  1  0.585352  0.586299  0.399859  1
  Fe  Fe49  1  0.957818  0.625583  0.385565  1
  Fe  Fe50  1  0.291214  0.292186  0.385565  1
  Fe  Fe51  1  0.624237  0.958601  0.384960  1
  Fe  Fe52  1  0.996727  0.998330  0.370517  1
  Fe  Fe53  1  0.918609  0.252930  0.399713  1
  Fe  Fe54  1  0.251975  0.919676  0.399859  1
  Fe  Fe55  1  0.359656  0.693917  0.421493  1
  Fe  Fe56  1  0.693094  0.360550  0.421455  1
  Fe  Fe57  1  0.614643  0.615479  0.450593  1
  Fe  Fe58  1  0.987166  0.654777  0.436166  1
  Fe  Fe59  1  0.320555  0.321388  0.436166  1
  Fe  Fe60  1  0.653745  0.987965  0.435952  1
  Fe  Fe61  1  0.026289  0.027355  0.421456  1
  Fe  Fe62  1  0.947933  0.282112  0.450518  1
  Fe  Fe63  1  0.281299  0.948823  0.450593  1
  Fe  Fe64  1  0.094947  0.429106  0.457834  1
  Fe  Fe65  1  0.546032  0.213586  0.414299  1
  Fe  Fe66  1  0.467663  0.468450  0.443354  1
  Fe  Fe67  1  0.839939  0.507687  0.428706  1
  Fe  Fe68  1  0.173446  0.174180  0.428706  1
  Fe  Fe69  1  0.506688  0.840930  0.428766  1
  Fe  Fe70  1  0.879303  0.880316  0.414300  1
  Fe  Fe71  1  0.800887  0.135087  0.443335  1
  Fe  Fe72  1  0.134250  0.801863  0.443355  1
  Fe  Fe73  1  0.242038  0.576177  0.465071  1
  Fe  Fe74  1  0.575407  0.242841  0.465084  1
  Fe  Fe75  1  0.497009  0.497645  0.494112  1
  Fe  Fe76  1  0.869420  0.536935  0.479560  1
  Fe  Fe77  1  0.202838  0.203517  0.479559  1
  Fe  Fe78  1  0.536124  0.870222  0.479585  1
  Fe  Fe79  1  0.908703  0.909546  0.465084  1
  Fe  Fe80  1  0.830253  0.164310  0.494096  1
  Fe  Fe81  1  0.163589  0.831066  0.494112  1
  Fe  Fe82  1  0.977290  0.311326  0.501312  1
  Fe  Fe83  1  0.428416  0.095734  0.457823  1
  Fe  Fe84  1  0.349913  0.350614  0.486876  1
  Fe  Fe85  1  0.722467  0.389848  0.472303  1
  Fe  Fe86  1  0.055730  0.056584  0.472303  1
  Fe  Fe87  1  0.389090  0.723208  0.472330  1
  Fe  Fe88  1  0.761575  0.762576  0.457823  1
  Fe  Fe89  1  0.683182  0.017258  0.486804  1
  Fe  Fe90  1  0.016537  0.683990  0.486876  1
  Fe  Fe91  1  0.124325  0.458341  0.508586  1
  Fe  Fe92  1  0.457746  0.125003  0.508591  1
  Fe  Fe93  1  0.379290  0.379852  0.537623  1
  Fe  Fe94  1  0.751871  0.419113  0.523126  1
  Fe  Fe95  1  0.085139  0.085844  0.523126  1
  Fe  Fe96  1  0.418499  0.752474  0.523157  1
  Fe  Fe97  1  0.790988  0.791761  0.508591  1
  Fe  Fe98  1  0.712581  0.046513  0.537605  1
  Fe  Fe99  1  0.045919  0.713223  0.537624  1
  Fe  Fe100  1  0.859609  0.193521  0.544871  1
  Fe  Fe101  1  0.310661  0.978022  0.501368  1
  Fe  Fe102  1  0.232245  0.232781  0.530374  1
  Fe  Fe103  1  0.604811  0.272098  0.515884  1
  Fe  Fe104  1  0.938104  0.938805  0.515885  1
  Fe  Fe105  1  0.271417  0.605411  0.515818  1
  Fe  Fe106  1  0.643986  0.644697  0.501368  1
  Fe  Fe107  1  0.565526  0.899480  0.530398  1
  Fe  Fe108  1  0.898827  0.566199  0.530374  1
  Fe  Fe109  1  0.006635  0.340526  0.552076  1
  Fe  Fe110  1  0.340027  0.007218  0.552154  1
  Fe  Fe111  1  0.261701  0.262015  0.581198  1
  Fe  Fe112  1  0.634256  0.301389  0.566725  1
  Fe  Fe113  1  0.967539  0.968107  0.566725  1
  Fe  Fe114  1  0.300780  0.634629  0.566516  1
  Fe  Fe115  1  0.673326  0.673920  0.552154  1
  Fe  Fe116  1  0.594911  0.928721  0.581232  1
  Fe  Fe117  1  0.928205  0.595511  0.581198  1
  Fe  Fe118  1  0.741957  0.075744  0.588369  1
  Fe  Fe119  1  0.192920  0.860333  0.544883  1
  Fe  Fe120  1  0.114542  0.115167  0.573964  1
  Fe  Fe121  1  0.487109  0.154229  0.559336  1
  Fe  Fe122  1  0.820358  0.820980  0.559336  1
  Fe  Fe123  1  0.153663  0.487535  0.559324  1
  Fe  Fe124  1  0.526421  0.526832  0.544883  1
  Fe  Fe125  1  0.447924  0.781755  0.574032  1
  Fe  Fe126  1  0.781337  0.448372  0.573964  1
  Fe  Fe127  1  0.888902  0.222670  0.595626  1
  Fe  Fe128  1  0.222167  0.889697  0.595645  1
  Fe  Fe129  1  0.143965  0.144575  0.624868  1
  Fe  Fe130  1  0.516530  0.183329  0.610003  1
  Fe  Fe131  1  0.849605  0.850255  0.610004  1
  Fe  Fe132  1  0.182935  0.516662  0.610009  1
  Fe  Fe133  1  0.555929  0.555935  0.595644  1
  Fe  Fe134  1  0.477413  0.811104  0.625081  1
  Fe  Fe135  1  0.810887  0.477654  0.624868  1
  Fe  Fe136  1  0.624173  0.957835  0.632150  1
  Fe  Fe137  1  0.075300  0.742483  0.588378  1
  Fe  Fe138  1  0.997070  0.997501  0.617693  1
  Fe  Fe139  1  0.369371  0.036351  0.602928  1
  Fe  Fe140  1  0.702602  0.703121  0.602928  1
  Fe  Fe141  1  0.035926  0.369674  0.602774  1
  Fe  Fe142  1  0.408695  0.409088  0.588378  1
  Fe  Fe143  1  0.330126  0.663830  0.617088  1
  Fe  Fe144  1  0.663793  0.330777  0.617692  1
  Fe  Fe145  1  0.771264  0.104905  0.639047  1
  Fe  Fe146  1  0.104824  0.771805  0.639114  1
  Fe  Fe147  1  0.026715  0.026758  0.669003  1
  Fe  Fe148  1  0.398696  0.064845  0.653649  1
  Fe  Fe149  1  0.731247  0.732294  0.653651  1
  Fe  Fe150  1  0.065308  0.398909  0.653264  1
  Fe  Fe151  1  0.438160  0.438466  0.639114  1
  Fe  Fe152  1  0.359462  0.693028  0.667341  1
  Fe  Fe153  1  0.693178  0.360295  0.669002  1
  Fe  Fe154  1  0.506069  0.839615  0.676740  1
  Fe  Fe155  1  0.957522  0.625137  0.632089  1
  Fe  Fe156  1  0.878843  0.878849  0.660452  1
  Fe  Fe157  1  0.251361  0.919243  0.646345  1
  Fe  Fe158  1  0.585615  0.584989  0.646344  1
  Fe  Fe159  1  0.918128  0.251758  0.646277  1
  Fe  Fe160  1  0.291471  0.291187  0.632088  1
  Fe  Fe161  1  0.211930  0.545511  0.660571  1
  Fe  Fe162  1  0.545274  0.212413  0.660451  1
  Fe  Fe163  1  0.654142  0.987644  0.683056  1
  Fe  Fe164  1  0.988146  0.655488  0.683150  1
  Fe  Fe165  1  0.909243  0.906816  0.710405  1
  Fe  Fe166  1  0.274078  0.950498  0.696885  1
  Fe  Fe167  1  0.616992  0.607551  0.696884  1
  Fe  Fe168  1  0.943844  0.277290  0.696808  1
  Fe  Fe169  1  0.321973  0.321653  0.683148  1
  Fe  Fe170  1  0.238922  0.572344  0.711103  1
  Fe  Fe171  1  0.573385  0.242671  0.710406  1
  Fe  Fe172  1  0.388579  0.721987  0.717131  1
  Fe  Fe173  1  0.843222  0.507251  0.675727  1
  Fe  Fe174  1  0.758679  0.759710  0.703999  1
  Fe  Fe175  1  0.136914  0.798269  0.689691  1
  Fe  Fe176  1  0.464742  0.470417  0.689689  1
  Fe  Fe177  1  0.798867  0.132401  0.689311  1
  Fe  Fe178  1  0.173714  0.176768  0.675724  1
  Fe  Fe179  1  0.091265  0.424685  0.703625  1
  Fe  Fe180  1  0.426295  0.092102  0.703997  1
