# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45167262
_cell_length_b   12.70551144
_cell_length_c   46.92190433
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.13574928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2612.52086629
_cell_formula_units_Z   96
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  0.333546  0.976175  0.275716  1
  Fe  Fe2  1  0.490671  0.309706  0.283688  1
  Fe  Fe3  1  0.648160  0.640281  0.292460  1
  Fe  Fe4  1  0.742874  0.144457  0.279368  1
  Fe  Fe5  1  0.907624  0.475318  0.288255  1
  Fe  Fe6  1  0.072535  0.801197  0.296981  1
  Fe  Fe7  1  0.825887  0.967048  0.302236  1
  Fe  Fe8  1  0.987507  0.299011  0.311611  1
  Fe  Fe9  1  0.150194  0.628310  0.320856  1
  Fe  Fe10  1  0.236180  0.133988  0.307164  1
  Fe  Fe11  1  0.400899  0.463864  0.316166  1
  Fe  Fe12  1  0.567688  0.792532  0.325576  1
  Fe  Fe13  1  0.318417  0.957055  0.330854  1
  Fe  Fe14  1  0.480232  0.287673  0.340057  1
  Fe  Fe15  1  0.644069  0.616991  0.349240  1
  Fe  Fe16  1  0.733968  0.122784  0.335553  1
  Fe  Fe17  1  0.897537  0.452484  0.344630  1
  Fe  Fe18  1  0.063215  0.781593  0.353823  1
  Fe  Fe19  1  0.811063  0.946570  0.358366  1
  Fe  Fe20  1  0.974305  0.276824  0.367646  1
  Fe  Fe21  1  0.138485  0.606320  0.376886  1
  Fe  Fe22  1  0.229143  0.111685  0.362989  1
  Fe  Fe23  1  0.393279  0.441580  0.372254  1
  Fe  Fe24  1  0.558788  0.771115  0.381504  1
  Fe  Fe25  1  0.304248  0.935943  0.386135  1
  Fe  Fe26  1  0.468299  0.265791  0.395409  1
  Fe  Fe27  1  0.632849  0.595507  0.404675  1
  Fe  Fe28  1  0.724336  0.100878  0.390778  1
  Fe  Fe29  1  0.888534  0.430693  0.400055  1
  Fe  Fe30  1  0.053731  0.760338  0.409283  1
  Fe  Fe31  1  0.798325  0.925199  0.413872  1
  Fe  Fe32  1  0.962900  0.254983  0.423128  1
  Fe  Fe33  1  0.127594  0.584731  0.432393  1
  Fe  Fe34  1  0.218888  0.090091  0.418486  1
  Fe  Fe35  1  0.383326  0.419860  0.427768  1
  Fe  Fe36  1  0.548391  0.749608  0.437004  1
  Fe  Fe37  1  0.292766  0.914468  0.441605  1
  Fe  Fe38  1  0.457495  0.244190  0.450853  1
  Fe  Fe39  1  0.622245  0.573950  0.460118  1
  Fe  Fe40  1  0.713463  0.079326  0.446223  1
  Fe  Fe41  1  0.878041  0.409073  0.455495  1
  Fe  Fe42  1  0.043015  0.738827  0.464734  1
  Fe  Fe43  1  0.787303  0.903690  0.469341  1
  Fe  Fe44  1  0.952128  0.233420  0.478584  1
  Fe  Fe45  1  0.116871  0.563169  0.487847  1
  Fe  Fe46  1  0.208033  0.068556  0.473957  1
  Fe  Fe47  1  0.372719  0.398298  0.483222  1
  Fe  Fe48  1  0.537613  0.728042  0.492463  1
  Fe  Fe49  1  0.281885  0.892908  0.497070  1
  Fe  Fe50  1  0.446779  0.222652  0.506312  1
  Fe  Fe51  1  0.611465  0.552394  0.515576  1
  Fe  Fe52  1  0.702627  0.057781  0.501687  1
  Fe  Fe53  1  0.867370  0.387530  0.510949  1
  Fe  Fe54  1  0.032195  0.717260  0.520193  1
  Fe  Fe55  1  0.776483  0.882123  0.524799  1
  Fe  Fe56  1  0.941457  0.211877  0.534039  1
  Fe  Fe57  1  0.106035  0.541624  0.543311  1
  Fe  Fe58  1  0.197253  0.047001  0.529415  1
  Fe  Fe59  1  0.362003  0.376760  0.538680  1
  Fe  Fe60  1  0.526732  0.706482  0.547929  1
  Fe  Fe61  1  0.271107  0.871343  0.552529  1
  Fe  Fe62  1  0.436173  0.201090  0.561765  1
  Fe  Fe63  1  0.600610  0.530859  0.571047  1
  Fe  Fe64  1  0.691904  0.036219  0.557141  1
  Fe  Fe65  1  0.856598  0.365967  0.566405  1
  Fe  Fe66  1  0.021173  0.695751  0.575662  1
  Fe  Fe67  1  0.765767  0.860612  0.580250  1
  Fe  Fe68  1  0.930964  0.190258  0.589478  1
  Fe  Fe69  1  0.095162  0.520072  0.598755  1
  Fe  Fe70  1  0.186649  0.025443  0.584859  1
  Fe  Fe71  1  0.351199  0.355159  0.594124  1
  Fe  Fe72  1  0.515250  0.685007  0.603399  1
  Fe  Fe73  1  0.260710  0.849836  0.608029  1
  Fe  Fe74  1  0.426219  0.179370  0.617279  1
  Fe  Fe75  1  0.590355  0.509265  0.626545  1
  Fe  Fe76  1  0.681013  0.014630  0.612647  1
  Fe  Fe77  1  0.845193  0.344126  0.621888  1
  Fe  Fe78  1  0.008435  0.674380  0.631168  1
  Fe  Fe79  1  0.756283  0.839358  0.635710  1
  Fe  Fe80  1  0.921961  0.168466  0.644904  1
  Fe  Fe81  1  0.085530  0.498166  0.653980  1
  Fe  Fe82  1  0.175429  0.003960  0.640293  1
  Fe  Fe83  1  0.339266  0.333277  0.649476  1
  Fe  Fe84  1  0.501081  0.663895  0.658680  1
  Fe  Fe85  1  0.251810  0.828418  0.663957  1
  Fe  Fe86  1  0.418600  0.157086  0.673367  1
  Fe  Fe87  1  0.583318  0.486962  0.682370  1
  Fe  Fe88  1  0.669304  0.992640  0.668678  1
  Fe  Fe89  1  0.831991  0.321939  0.677923  1
  Fe  Fe90  1  0.993611  0.653902  0.687298  1
  Fe  Fe91  1  0.746963  0.819753  0.692552  1
  Fe  Fe92  1  0.911874  0.145632  0.701279  1
  Fe  Fe93  1  0.076625  0.476493  0.710165  1
  Fe  Fe94  1  0.171338  0.980669  0.697074  1
  Fe  Fe95  1  0.328827  0.311244  0.705845  1
  Fe  Fe96  1  0.485952  0.644775  0.713817  1
