# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17740312
_cell_length_b   6.18643033
_cell_length_c   66.43523871
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe99
_cell_volume   2526.16763305
_cell_formula_units_Z   99
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  0.803473  0.132380  0.153812  1
  Fe  Fe2  1  0.136806  0.799046  0.153812  1
  Fe  Fe3  1  0.182422  0.177913  0.140786  1
  Fe  Fe4  1  0.470140  0.465713  0.153812  1
  Fe  Fe5  1  0.515755  0.844579  0.140786  1
  Fe  Fe6  1  0.438275  0.100474  0.169317  1
  Fe  Fe7  1  0.849088  0.511246  0.140786  1
  Fe  Fe8  1  0.771608  0.767141  0.169317  1
  Fe  Fe9  1  0.104941  0.433807  0.169317  1
  Fe  Fe10  1  0.705403  1.034277  0.196395  1
  Fe  Fe11  1  1.038736  0.700944  0.196395  1
  Fe  Fe12  1  0.069612  0.065163  0.182199  1
  Fe  Fe13  1  0.372069  0.367611  0.196395  1
  Fe  Fe14  1  0.402945  0.731830  0.182199  1
  Fe  Fe15  1  0.337630  0.999842  0.209864  1
  Fe  Fe16  1  0.736279  0.398497  0.182199  1
  Fe  Fe17  1  0.670963  0.666509  0.209864  1
  Fe  Fe18  1  1.004296  0.333175  0.209864  1
  Fe  Fe19  1  0.604886  0.933765  0.237381  1
  Fe  Fe20  1  0.938220  0.600432  0.237381  1
  Fe  Fe21  1  0.971784  0.967329  0.223744  1
  Fe  Fe22  1  0.271553  0.267098  0.237381  1
  Fe  Fe23  1  0.305118  0.633995  0.223744  1
  Fe  Fe24  1  0.238609  0.900821  0.251158  1
  Fe  Fe25  1  0.638451  0.300662  0.223744  1
  Fe  Fe26  1  0.571942  0.567488  0.251158  1
  Fe  Fe27  1  0.905276  0.234154  0.251158  1
  Fe  Fe28  1  0.505537  0.834416  0.278598  1
  Fe  Fe29  1  0.838870  0.501082  0.278598  1
  Fe  Fe30  1  0.871970  0.867515  0.264855  1
  Fe  Fe31  1  0.172203  0.167749  0.278598  1
  Fe  Fe32  1  0.205303  0.534182  0.264855  1
  Fe  Fe33  1  0.138986  0.801199  0.292315  1
  Fe  Fe34  1  0.538637  0.200849  0.264855  1
  Fe  Fe35  1  0.472320  0.467866  0.292315  1
  Fe  Fe36  1  0.805653  0.134532  0.292315  1
  Fe  Fe37  1  0.405981  0.734861  0.319769  1
  Fe  Fe38  1  0.739315  0.401527  0.319769  1
  Fe  Fe39  1  0.772503  0.768049  0.306046  1
  Fe  Fe40  1  0.072648  0.068194  0.319769  1
  Fe  Fe41  1  0.105836  0.434715  0.306046  1
  Fe  Fe42  1  1.039481  0.701694  0.333497  1
  Fe  Fe43  1  0.439169  0.101382  0.306046  1
  Fe  Fe44  1  0.372814  0.368361  0.333497  1
  Fe  Fe45  1  0.706147  1.035027  0.333497  1
  Fe  Fe46  1  0.606622  0.935503  0.374676  1
  Fe  Fe47  1  0.939956  0.602170  0.374676  1
  Fe  Fe48  1  0.672969  0.668516  0.347223  1
  Fe  Fe49  1  0.273289  0.268836  0.374676  1
  Fe  Fe50  1  1.006303  0.335183  0.347223  1
  Fe  Fe51  1  0.973129  0.968676  0.360949  1
  Fe  Fe52  1  0.339636  1.001849  0.347223  1
  Fe  Fe53  1  0.306463  0.635343  0.360949  1
  Fe  Fe54  1  0.639796  0.302009  0.360949  1
  Fe  Fe55  1  0.507089  0.835970  0.415852  1
  Fe  Fe56  1  0.840422  0.502637  0.415852  1
  Fe  Fe57  1  0.873611  0.869158  0.402129  1
  Fe  Fe58  1  0.173756  0.169303  0.415852  1
  Fe  Fe59  1  0.206944  0.535825  0.402129  1
  Fe  Fe60  1  0.240111  0.902325  0.388401  1
  Fe  Fe61  1  0.540277  0.202491  0.402129  1
  Fe  Fe62  1  0.573444  0.568992  0.388401  1
  Fe  Fe63  1  0.906778  0.235658  0.388401  1
  Fe  Fe64  1  0.407622  0.736503  0.457043  1
  Fe  Fe65  1  0.740955  0.403170  0.457043  1
  Fe  Fe66  1  0.774055  0.769603  0.443301  1
  Fe  Fe67  1  0.074288  0.069837  0.457043  1
  Fe  Fe68  1  0.107388  0.436270  0.443301  1
  Fe  Fe69  1  0.140605  0.802820  0.429584  1
  Fe  Fe70  1  0.440722  0.102937  0.443301  1
  Fe  Fe71  1  0.473939  0.469487  0.429584  1
  Fe  Fe72  1  0.807272  0.136153  0.429584  1
  Fe  Fe73  1  0.307808  0.636690  0.498154  1
  Fe  Fe74  1  0.641141  0.303357  0.498154  1
  Fe  Fe75  1  0.674705  0.670254  0.484518  1
  Fe  Fe76  1  0.974474  0.970024  0.498154  1
  Fe  Fe77  1  1.008039  0.336920  0.484518  1
  Fe  Fe78  1  1.040983  0.703198  0.470741  1
  Fe  Fe79  1  0.341372  1.003587  0.484518  1
  Fe  Fe80  1  0.374316  0.369865  0.470741  1
  Fe  Fe81  1  0.707649  1.036531  0.470741  1
  Fe  Fe82  1  0.209980  0.538856  0.539700  1
  Fe  Fe83  1  0.543313  0.205522  0.539700  1
  Fe  Fe84  1  0.574189  0.569741  0.525504  1
  Fe  Fe85  1  0.876646  0.872189  0.539700  1
  Fe  Fe86  1  0.907522  0.236408  0.525504  1
  Fe  Fe87  1  0.941962  0.604177  0.512035  1
  Fe  Fe88  1  0.240856  0.903075  0.525504  1
  Fe  Fe89  1  0.275295  0.270843  0.512035  1
  Fe  Fe90  1  0.608629  0.937510  0.512035  1
  Fe  Fe91  1  0.097170  0.426106  0.581113  1
  Fe  Fe92  1  0.430503  0.092773  0.581113  1
  Fe  Fe93  1  0.476119  0.471639  0.568087  1
  Fe  Fe94  1  0.763837  0.759440  0.581113  1
  Fe  Fe95  1  0.809452  0.138306  0.568087  1
  Fe  Fe96  1  0.841317  0.503545  0.552581  1
  Fe  Fe97  1  0.142785  0.804973  0.568087  1
  Fe  Fe98  1  0.174651  0.170211  0.552581  1
  Fe  Fe99  1  0.507984  0.836878  0.552581  1
