# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10571017
_cell_length_b   8.11145030
_cell_length_c   48.27123803
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1896.55028346
_cell_formula_units_Z   72
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  0.538983  0.247201  0.286054  1
  Fe  Fe2  1  0.815320  0.707638  0.306427  1
  Fe  Fe3  1  0.946738  0.431694  0.317373  1
  Fe  Fe4  1  0.682630  0.987397  0.295546  1
  Fe  Fe5  1  0.454818  0.441302  0.319590  1
  Fe  Fe6  1  0.180418  0.975949  0.294788  1
  Fe  Fe7  1  0.596216  0.167429  0.332560  1
  Fe  Fe8  1  0.317080  0.707363  0.306700  1
  Fe  Fe9  1  0.102862  0.170103  0.329570  1
  Fe  Fe10  1  0.402364  0.632775  0.355216  1
  Fe  Fe11  1  0.548769  0.365222  0.367599  1
  Fe  Fe12  1  0.252683  0.897688  0.342863  1
  Fe  Fe13  1  0.048961  0.362772  0.366541  1
  Fe  Fe14  1  0.756514  0.900164  0.342810  1
  Fe  Fe15  1  0.198376  0.094772  0.378713  1
  Fe  Fe16  1  0.903049  0.628816  0.354455  1
  Fe  Fe17  1  0.700573  0.093928  0.379444  1
  Fe  Fe18  1  0.998038  0.556976  0.403343  1
  Fe  Fe19  1  0.145835  0.289759  0.415187  1
  Fe  Fe20  1  0.850517  0.824088  0.390956  1
  Fe  Fe21  1  0.646164  0.289981  0.415500  1
  Fe  Fe22  1  0.349532  0.825383  0.391242  1
  Fe  Fe23  1  0.799878  0.019968  0.427036  1
  Fe  Fe24  1  0.497642  0.558312  0.403784  1
  Fe  Fe25  1  0.298801  0.020889  0.426907  1
  Fe  Fe26  1  0.579995  0.477923  0.452466  1
  Fe  Fe27  1  0.692202  0.200395  0.464061  1
  Fe  Fe28  1  0.442707  0.751915  0.439805  1
  Fe  Fe29  1  0.192483  0.200942  0.463987  1
  Fe  Fe30  1  0.943005  0.751140  0.439609  1
  Fe  Fe31  1  0.278554  0.925147  0.476691  1
  Fe  Fe32  1  0.080005  0.477816  0.452296  1
  Fe  Fe33  1  0.778832  0.924975  0.476730  1
  Fe  Fe34  1  0.947032  0.389134  0.501065  1
  Fe  Fe35  1  0.027535  0.121000  0.512388  1
  Fe  Fe36  1  0.866881  0.657295  0.489807  1
  Fe  Fe37  1  0.527156  0.120725  0.512427  1
  Fe  Fe38  1  0.366502  0.657020  0.489846  1
  Fe  Fe39  1  0.615204  0.853045  0.525504  1
  Fe  Fe40  1  0.447005  0.388886  0.501169  1
  Fe  Fe41  1  0.115483  0.852873  0.525543  1
  Fe  Fe42  1  0.314031  0.300204  0.549938  1
  Fe  Fe43  1  0.451032  0.026880  0.562625  1
  Fe  Fe44  1  0.201554  0.577078  0.538247  1
  Fe  Fe45  1  0.951330  0.026105  0.562428  1
  Fe  Fe46  1  0.701835  0.577625  0.538173  1
  Fe  Fe47  1  0.095236  0.757131  0.575326  1
  Fe  Fe48  1  0.814042  0.300097  0.549768  1
  Fe  Fe49  1  0.594159  0.758052  0.575197  1
  Fe  Fe50  1  0.896395  0.219708  0.598449  1
  Fe  Fe51  1  0.044505  0.952637  0.610992  1
  Fe  Fe52  1  0.747873  0.488039  0.586733  1
  Fe  Fe53  1  0.543520  0.953931  0.611278  1
  Fe  Fe54  1  0.248202  0.488261  0.587047  1
  Fe  Fe55  1  0.693463  0.684092  0.622790  1
  Fe  Fe56  1  0.395999  0.221044  0.598890  1
  Fe  Fe57  1  0.195661  0.683248  0.623521  1
  Fe  Fe58  1  0.490988  0.149204  0.647779  1
  Fe  Fe59  1  0.637522  0.877856  0.659424  1
  Fe  Fe60  1  0.345076  0.415248  0.635692  1
  Fe  Fe61  1  0.141354  0.880331  0.659370  1
  Fe  Fe62  1  0.845268  0.412798  0.634634  1
  Fe  Fe63  1  0.291175  0.607917  0.672664  1
  Fe  Fe64  1  0.991673  0.145244  0.647017  1
  Fe  Fe65  1  0.797821  0.610591  0.669674  1
  Fe  Fe66  1  0.076957  0.070657  0.695534  1
  Fe  Fe67  1  0.213619  0.802071  0.707445  1
  Fe  Fe68  1  0.939219  0.336718  0.682643  1
  Fe  Fe69  1  0.711407  0.790623  0.706687  1
  Fe  Fe70  1  0.447299  0.346325  0.684861  1
  Fe  Fe71  1  0.855054  0.530818  0.716180  1
  Fe  Fe72  1  0.578717  0.070382  0.695806  1
