# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92443977
_cell_length_b   6.46938384
_cell_length_c   81.62775541
_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   Fe117
_cell_volume   2976.80527159
_cell_formula_units_Z   117
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  0.225050  0.521558  0.100952  1
  Fe  Fe2  1  0.702076  0.287824  0.066693  1
  Fe  Fe3  1  0.583848  0.551791  0.088867  1
  Fe  Fe4  1  0.959099  0.575542  0.077222  1
  Fe  Fe5  1  0.318614  0.256214  0.077604  1
  Fe  Fe6  1  0.678849  0.936101  0.078920  1
  Fe  Fe7  1  1.062502  0.951208  0.068288  1
  Fe  Fe8  1  0.955453  0.227350  0.090354  1
  Fe  Fe9  1  0.318655  0.908110  0.091552  1
  Fe  Fe10  1  1.135737  0.443344  0.135274  1
  Fe  Fe11  1  0.589625  0.202174  0.101205  1
  Fe  Fe12  1  0.500085  0.470167  0.123755  1
  Fe  Fe13  1  0.860680  0.498222  0.112040  1
  Fe  Fe14  1  0.227156  0.175624  0.113095  1
  Fe  Fe15  1  0.591452  0.851730  0.113704  1
  Fe  Fe16  1  0.952498  0.876311  0.101945  1
  Fe  Fe17  1  0.862844  0.147083  0.124375  1
  Fe  Fe18  1  0.225888  0.823811  0.125095  1
  Fe  Fe19  1  1.046791  0.360453  0.169800  1
  Fe  Fe20  1  0.499904  1.120034  0.135957  1
  Fe  Fe21  1  0.409984  0.388060  0.158287  1
  Fe  Fe22  1  0.773278  0.415428  0.146769  1
  Fe  Fe23  1  1.136195  1.092477  0.147429  1
  Fe  Fe24  1  0.499169  0.769102  0.148052  1
  Fe  Fe25  1  0.862810  0.796649  0.136588  1
  Fe  Fe26  1  0.773000  1.064869  0.158929  1
  Fe  Fe27  1  1.135782  0.741604  0.159546  1
  Fe  Fe28  1  0.957049  0.277482  0.204301  1
  Fe  Fe29  1  0.409612  1.037276  0.170420  1
  Fe  Fe30  1  0.320324  0.305154  0.192802  1
  Fe  Fe31  1  0.683554  0.332809  0.181298  1
  Fe  Fe32  1  1.046320  1.009627  0.181917  1
  Fe  Fe33  1  0.409015  0.686359  0.182518  1
  Fe  Fe34  1  0.772338  0.713984  0.171027  1
  Fe  Fe35  1  0.683010  0.981954  0.193409  1
  Fe  Fe36  1  1.045667  0.658705  0.194009  1
  Fe  Fe37  1  0.867239  0.194385  0.238792  1
  Fe  Fe38  1  0.319719  0.954273  0.204904  1
  Fe  Fe39  1  0.230515  0.222090  0.227295  1
  Fe  Fe40  1  0.593789  0.249787  0.215798  1
  Fe  Fe41  1  0.956425  0.926579  0.216398  1
  Fe  Fe42  1  0.319045  0.603343  0.216994  1
  Fe  Fe43  1  0.682351  0.631031  0.205501  1
  Fe  Fe44  1  0.593137  0.898877  0.227893  1
  Fe  Fe45  1  0.955745  0.575647  0.228487  1
  Fe  Fe46  1  0.777400  1.111251  0.273278  1
  Fe  Fe47  1  0.229850  0.871170  0.239387  1
  Fe  Fe48  1  0.140681  0.138964  0.261783  1
  Fe  Fe49  1  0.503961  0.166676  0.250288  1
  Fe  Fe50  1  0.866564  0.843460  0.250882  1
  Fe  Fe51  1  0.229161  0.520236  0.251475  1
  Fe  Fe52  1  0.592451  0.547944  0.239981  1
  Fe  Fe53  1  0.503279  0.815747  0.262377  1
  Fe  Fe54  1  0.865873  0.492526  0.262969  1
  Fe  Fe55  1  0.687550  1.028108  0.307763  1
  Fe  Fe56  1  0.139995  0.788033  0.273871  1
  Fe  Fe57  1  1.050834  1.055822  0.296268  1
  Fe  Fe58  1  0.414118  1.083536  0.284773  1
  Fe  Fe59  1  0.776711  0.760318  0.285366  1
  Fe  Fe60  1  1.139303  0.437099  0.285959  1
  Fe  Fe61  1  0.502587  0.464813  0.274464  1
  Fe  Fe62  1  0.413427  0.732603  0.296861  1
  Fe  Fe63  1  0.776019  0.409384  0.297453  1
  Fe  Fe64  1  0.597685  0.944977  0.342246  1
  Fe  Fe65  1  1.050143  0.704888  0.308355  1
  Fe  Fe66  1  0.960976  0.972685  0.330752  1
  Fe  Fe67  1  0.324264  1.000395  0.319257  1
  Fe  Fe68  1  0.686859  0.677173  0.319850  1
  Fe  Fe69  1  1.049455  0.353957  0.320444  1
  Fe  Fe70  1  0.412737  0.381670  0.308948  1
  Fe  Fe71  1  0.323575  0.649461  0.331345  1
  Fe  Fe72  1  0.686176  0.326246  0.331939  1
  Fe  Fe73  1  0.507786  0.861891  0.376726  1
  Fe  Fe74  1  0.960290  0.621750  0.342839  1
  Fe  Fe75  1  0.871089  0.889577  0.365233  1
  Fe  Fe76  1  0.234392  0.917274  0.353740  1
  Fe  Fe77  1  0.597004  0.594044  0.354334  1
  Fe  Fe78  1  0.959621  0.270833  0.354931  1
  Fe  Fe79  1  0.322896  0.298537  0.343435  1
  Fe  Fe80  1  0.233718  0.566341  0.365828  1
  Fe  Fe81  1  0.596342  0.243135  0.366428  1
  Fe  Fe82  1  0.417764  0.778924  0.411196  1
  Fe  Fe83  1  0.870432  0.538648  0.377323  1
  Fe  Fe84  1  0.781127  0.806572  0.399708  1
  Fe  Fe85  1  0.144461  0.834212  0.388217  1
  Fe  Fe86  1  0.507141  0.510962  0.388818  1
  Fe  Fe87  1  0.869792  0.187765  0.389424  1
  Fe  Fe88  1  0.233083  0.215444  0.377926  1
  Fe  Fe89  1  0.143869  0.483292  0.400313  1
  Fe  Fe90  1  0.506569  0.160126  0.400930  1
  Fe  Fe91  1  0.327355  0.696370  0.445646  1
  Fe  Fe92  1  0.780562  0.455631  0.411806  1
  Fe  Fe93  1  0.690882  0.723805  0.434162  1
  Fe  Fe94  1  1.054386  0.751340  0.422682  1
  Fe  Fe95  1  0.417325  0.428036  0.423310  1
  Fe  Fe96  1  0.780126  1.104892  0.423946  1
  Fe  Fe97  1  0.143259  0.132460  0.412422  1
  Fe  Fe98  1  1.053998  0.400422  0.434790  1
  Fe  Fe99  1  0.416496  1.077469  0.435438  1
  Fe  Fe100  1  0.237194  0.614368  0.480211  1
  Fe  Fe101  1  0.691054  0.373001  0.446307  1
  Fe  Fe102  1  0.598320  0.643140  0.468546  1
  Fe  Fe103  1  0.964108  0.668674  0.457111  1
  Fe  Fe104  1  0.327018  0.345495  0.457802  1
  Fe  Fe105  1  0.688803  1.021739  0.458371  1
  Fe  Fe106  1  1.054384  1.049729  0.446987  1
  Fe  Fe107  1  0.966447  0.317212  0.469341  1
  Fe  Fe108  1  0.329370  0.995565  0.470378  1
  Fe  Fe109  1  1.123337  0.544402  0.513802  1
  Fe  Fe110  1  0.601933  0.291553  0.480387  1
  Fe  Fe111  1  0.512022  0.550238  0.503214  1
  Fe  Fe112  1  0.869694  0.587298  0.490670  1
  Fe  Fe113  1  0.240723  0.262619  0.492741  1
  Fe  Fe114  1  0.602454  0.946728  0.494072  1
  Fe  Fe115  1  0.961985  0.970296  0.480910  1
  Fe  Fe116  1  0.870600  0.234611  0.504293  1
  Fe  Fe117  1  0.221759  0.903632  0.504309  1
