# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97784862
_cell_length_b   4.81734691
_cell_length_c   48.67120044
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.77056993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe78
_cell_volume   1962.15105606
_cell_formula_units_Z   78
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  0.833534  0.950265  0.273282  1
  Fe  Fe2  1  0.112033  0.887805  0.283404  1
  Fe  Fe3  1  0.389355  0.831778  0.294700  1
  Fe  Fe4  1  0.900392  0.408080  0.281067  1
  Fe  Fe5  1  0.179353  0.356498  0.291395  1
  Fe  Fe6  1  0.464976  0.295653  0.300771  1
  Fe  Fe7  1  0.666033  0.776629  0.306159  1
  Fe  Fe8  1  0.946946  0.731830  0.318452  1
  Fe  Fe9  1  0.228546  0.672558  0.329708  1
  Fe  Fe10  1  0.738299  0.243953  0.315378  1
  Fe  Fe11  1  0.018113  0.187156  0.325843  1
  Fe  Fe12  1  0.297189  0.134019  0.336684  1
  Fe  Fe13  1  0.504954  0.616522  0.341486  1
  Fe  Fe14  1  0.786335  0.564899  0.352132  1
  Fe  Fe15  1  0.066317  0.507901  0.363851  1
  Fe  Fe16  1  0.573690  0.076997  0.348585  1
  Fe  Fe17  1  0.853433  0.024102  0.361202  1
  Fe  Fe18  1  0.133036  0.969151  0.372313  1
  Fe  Fe19  1  0.344022  0.452638  0.375981  1
  Fe  Fe20  1  0.624011  0.398361  0.386731  1
  Fe  Fe21  1  0.903152  0.346486  0.398345  1
  Fe  Fe22  1  0.411251  0.914067  0.383860  1
  Fe  Fe23  1  0.690313  0.858180  0.395312  1
  Fe  Fe24  1  0.970305  0.804136  0.407012  1
  Fe  Fe25  1  0.181993  0.290625  0.410167  1
  Fe  Fe26  1  0.461887  0.235265  0.421555  1
  Fe  Fe27  1  0.741266  0.181123  0.432702  1
  Fe  Fe28  1  0.249297  0.749666  0.418642  1
  Fe  Fe29  1  0.528811  0.693859  0.429984  1
  Fe  Fe30  1  0.807993  0.639959  0.441508  1
  Fe  Fe31  1  0.020218  0.127040  0.444376  1
  Fe  Fe32  1  0.299983  0.071868  0.455922  1
  Fe  Fe33  1  0.579462  0.017220  0.467340  1
  Fe  Fe34  1  0.087342  0.585326  0.453148  1
  Fe  Fe35  1  0.366927  0.530241  0.464637  1
  Fe  Fe36  1  0.646349  0.475597  0.476024  1
  Fe  Fe37  1  0.858558  0.963200  0.478774  1
  Fe  Fe38  1  0.138111  0.908453  0.490276  1
  Fe  Fe39  1  0.417736  0.853431  0.501812  1
  Fe  Fe40  1  0.925560  0.421381  0.487548  1
  Fe  Fe41  1  0.205185  0.366358  0.499085  1
  Fe  Fe42  1  0.484737  0.311611  0.510586  1
  Fe  Fe43  1  0.696947  0.799215  0.513336  1
  Fe  Fe44  1  0.976368  0.744570  0.524723  1
  Fe  Fe45  1  0.255953  0.689485  0.536212  1
  Fe  Fe46  1  0.763834  0.257591  0.522020  1
  Fe  Fe47  1  0.043313  0.202944  0.533438  1
  Fe  Fe48  1  0.323078  0.147772  0.544985  1
  Fe  Fe49  1  0.535303  0.634852  0.547853  1
  Fe  Fe50  1  0.814484  0.580952  0.559376  1
  Fe  Fe51  1  0.093998  0.525145  0.570718  1
  Fe  Fe52  1  0.602030  0.093688  0.556659  1
  Fe  Fe53  1  0.881408  0.039546  0.567805  1
  Fe  Fe54  1  0.161303  0.984186  0.579193  1
  Fe  Fe55  1  0.372991  0.470675  0.582349  1
  Fe  Fe56  1  0.652983  0.416631  0.594048  1
  Fe  Fe57  1  0.932045  0.360744  0.605500  1
  Fe  Fe58  1  0.440144  0.928325  0.591015  1
  Fe  Fe59  1  0.719285  0.876450  0.602629  1
  Fe  Fe60  1  0.999274  0.822174  0.613380  1
  Fe  Fe61  1  0.210260  0.305660  0.617047  1
  Fe  Fe62  1  0.489863  0.250709  0.628158  1
  Fe  Fe63  1  0.769606  0.197814  0.640775  1
  Fe  Fe64  1  0.276979  0.766910  0.625509  1
  Fe  Fe65  1  0.556961  0.709912  0.637228  1
  Fe  Fe66  1  0.838342  0.658290  0.647874  1
  Fe  Fe67  1  0.046107  0.140793  0.652676  1
  Fe  Fe68  1  0.325183  0.087656  0.663517  1
  Fe  Fe69  1  0.604996  0.030858  0.673982  1
  Fe  Fe70  1  0.114750  0.602254  0.659652  1
  Fe  Fe71  1  0.396350  0.542981  0.670908  1
  Fe  Fe72  1  0.677263  0.498182  0.683201  1
  Fe  Fe73  1  0.878320  0.979159  0.688589  1
  Fe  Fe74  1  0.163942  0.918314  0.697965  1
  Fe  Fe75  1  0.442904  0.866732  0.708293  1
  Fe  Fe76  1  0.953941  0.443034  0.694661  1
  Fe  Fe77  1  0.231263  0.387006  0.705956  1
  Fe  Fe78  1  0.509762  0.324546  0.716078  1
