# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47756386
_cell_length_b   12.95566917
_cell_length_c   48.02473852
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2163.71458502
_cell_formula_units_Z   84
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  0.512141  0.543561  0.315904  1
  Fe  Fe2  1  0.512141  0.317717  0.276613  1
  Fe  Fe3  1  0.512141  0.933018  0.295535  1
  Fe  Fe4  1  0.012141  0.434811  0.294888  1
  Fe  Fe5  1  1.012141  0.044385  0.317072  1
  Fe  Fe6  1  0.012141  0.654365  0.337420  1
  Fe  Fe7  1  0.012141  0.626718  0.285856  1
  Fe  Fe8  1  1.012141  0.239390  0.306901  1
  Fe  Fe9  1  0.012141  0.848292  0.326322  1
  Fe  Fe10  1  0.512141  0.349565  0.327867  1
  Fe  Fe11  1  0.512141  0.125203  0.286088  1
  Fe  Fe12  1  0.512141  0.740566  0.305097  1
  Fe  Fe13  1  0.512141  0.384427  0.379564  1
  Fe  Fe14  1  0.512141  0.157498  0.337417  1
  Fe  Fe15  1  0.512141  0.769869  0.357394  1
  Fe  Fe16  1  1.012141  0.269697  0.359210  1
  Fe  Fe17  1  1.012141  0.884237  0.378414  1
  Fe  Fe18  1  1.012141  0.498920  0.399881  1
  Fe  Fe19  1  1.012141  0.463714  0.347442  1
  Fe  Fe20  1  1.012141  0.077037  0.368804  1
  Fe  Fe21  1  1.012141  0.691756  0.389139  1
  Fe  Fe22  1  0.512141  0.191371  0.389942  1
  Fe  Fe23  1  0.512141  0.963019  0.347008  1
  Fe  Fe24  1  0.512141  0.576483  0.368638  1
  Fe  Fe25  1  0.512141  0.228100  0.442053  1
  Fe  Fe26  1  0.512141  -0.001727  0.399645  1
  Fe  Fe27  1  0.512141  0.613349  0.420601  1
  Fe  Fe28  1  1.012141  0.113207  0.420947  1
  Fe  Fe29  1  1.012141  0.727990  0.441246  1
  Fe  Fe30  1  1.012141  0.342886  0.462871  1
  Fe  Fe31  1  1.012141  0.306057  0.411012  1
  Fe  Fe32  1  1.012141  0.920447  0.430798  1
  Fe  Fe33  1  1.012141  0.535421  0.451989  1
  Fe  Fe34  1  0.512141  0.035255  0.451977  1
  Fe  Fe35  1  0.512141  0.805888  0.409821  1
  Fe  Fe36  1  0.512141  0.420965  0.431449  1
  Fe  Fe37  1  0.512141  0.072296  0.504292  1
  Fe  Fe38  1  0.512141  0.842675  0.462058  1
  Fe  Fe39  1  0.512141  0.457579  0.483432  1
  Fe  Fe40  1  1.012141  0.957469  0.483122  1
  Fe  Fe41  1  1.012141  0.572187  0.503983  1
  Fe  Fe42  1  1.012141  0.187090  0.525356  1
  Fe  Fe43  1  1.012141  0.150152  0.473143  1
  Fe  Fe44  1  1.012141  0.764839  0.493305  1
  Fe  Fe45  1  1.012141  0.379691  0.514821  1
  Fe  Fe46  1  0.512141  0.879613  0.514272  1
  Fe  Fe47  1  0.512141  0.650074  0.472593  1
  Fe  Fe48  1  0.512141  0.264926  0.494110  1
  Fe  Fe49  1  0.512141  0.916558  0.566467  1
  Fe  Fe50  1  0.512141  0.686879  0.524543  1
  Fe  Fe51  1  0.512141  0.301775  0.546169  1
  Fe  Fe52  1  1.012141  0.801665  0.545361  1
  Fe  Fe53  1  1.012141  0.416416  0.566813  1
  Fe  Fe54  1  1.012141  0.031492  0.587770  1
  Fe  Fe55  1  1.012141  0.994510  0.535437  1
  Fe  Fe56  1  1.012141  0.608800  0.555965  1
  Fe  Fe57  1  1.012141  0.223877  0.577593  1
  Fe  Fe58  1  0.512141  0.723708  0.576402  1
  Fe  Fe59  1  0.512141  0.494344  0.535425  1
  Fe  Fe60  1  0.512141  0.109318  0.556616  1
  Fe  Fe61  1  0.512141  0.760069  0.628204  1
  Fe  Fe62  1  0.512141  0.530845  0.587534  1
  Fe  Fe63  1  0.512141  0.145528  0.609000  1
  Fe  Fe64  1  0.012141  0.645338  0.607850  1
  Fe  Fe65  1  0.012141  0.259896  0.630021  1
  Fe  Fe66  1  0.012141  0.872267  0.649997  1
  Fe  Fe67  1  0.012141  0.838394  0.597472  1
  Fe  Fe68  1  1.012141  0.453282  0.618776  1
  Fe  Fe69  1  0.012141  0.066746  0.640407  1
  Fe  Fe70  1  0.512141  0.566051  0.639973  1
  Fe  Fe71  1  0.512141  0.338010  0.598276  1
  Fe  Fe72  1  0.512141  0.952728  0.618610  1
  Fe  Fe73  1  0.512141  0.594955  0.692526  1
  Fe  Fe74  1  0.512141  0.375400  0.649994  1
  Fe  Fe75  1  0.512141  0.985380  0.670343  1
  Fe  Fe76  1  1.012141  0.486204  0.671510  1
  Fe  Fe77  1  0.012141  0.096747  0.691879  1
  Fe  Fe78  1  1.012141  0.712048  0.710801  1
  Fe  Fe79  1  0.012141  0.680200  0.659547  1
  Fe  Fe80  1  0.012141  0.289199  0.682317  1
  Fe  Fe81  1  0.012141  0.904562  0.701326  1
  Fe  Fe82  1  0.512141  0.403047  0.701558  1
  Fe  Fe83  1  0.512141  0.181473  0.661093  1
  Fe  Fe84  1  0.512141  0.790375  0.680513  1
