# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19310137
_cell_length_b   7.91388025
_cell_length_c   49.61864713
_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   1934.56109018
_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  0.154539  0.416940  0.294551  1
  Fe  Fe2  1  0.973019  0.046232  0.279978  1
  Fe  Fe3  1  0.062300  0.729916  0.285732  1
  Fe  Fe4  1  0.289340  0.180784  0.317921  1
  Fe  Fe5  1  0.562300  0.729916  0.285732  1
  Fe  Fe6  1  0.789340  0.180784  0.317921  1
  Fe  Fe7  1  0.654539  0.416940  0.294551  1
  Fe  Fe8  1  0.473019  0.046232  0.279978  1
  Fe  Fe9  1  0.611296  0.330330  0.353737  1
  Fe  Fe10  1  0.381355  0.872236  0.323706  1
  Fe  Fe11  1  0.476899  0.567081  0.331714  1
  Fe  Fe12  1  0.701389  1.016807  0.361596  1
  Fe  Fe13  1  0.976899  0.567081  0.331714  1
  Fe  Fe14  1  0.201389  1.016807  0.361596  1
  Fe  Fe15  1  0.111296  0.330330  0.353737  1
  Fe  Fe16  1  0.881355  0.872236  0.323706  1
  Fe  Fe17  1  0.023641  0.166078  0.398474  1
  Fe  Fe18  1  0.796944  0.712770  0.369266  1
  Fe  Fe19  1  0.930893  0.474581  0.390654  1
  Fe  Fe20  1  0.117329  0.858270  0.406668  1
  Fe  Fe21  1  0.430893  0.474581  0.390654  1
  Fe  Fe22  1  0.617329  0.858270  0.406668  1
  Fe  Fe23  1  0.523641  0.166078  0.398474  1
  Fe  Fe24  1  0.296944  0.712770  0.369266  1
  Fe  Fe25  1  0.438355  1.004665  0.443767  1
  Fe  Fe26  1  0.250958  0.619316  0.427812  1
  Fe  Fe27  1  0.344412  0.311810  0.435707  1
  Fe  Fe28  1  0.571683  0.765259  0.464954  1
  Fe  Fe29  1  0.844412  0.311810  0.435707  1
  Fe  Fe30  1  0.071683  0.765259  0.464954  1
  Fe  Fe31  1  0.938355  1.004665  0.443767  1
  Fe  Fe32  1  0.750958  0.619316  0.427812  1
  Fe  Fe33  1  0.892365  0.911056  0.502115  1
  Fe  Fe34  1  0.665239  0.457688  0.472934  1
  Fe  Fe35  1  0.759016  0.150393  0.480946  1
  Fe  Fe36  1  0.986142  0.603761  0.510128  1
  Fe  Fe37  1  0.259016  0.150393  0.480946  1
  Fe  Fe38  1  0.486142  0.603761  0.510128  1
  Fe  Fe39  1  0.392365  0.911056  0.502115  1
  Fe  Fe40  1  0.165239  0.457688  0.472934  1
  Fe  Fe41  1  0.306969  0.749639  0.547355  1
  Fe  Fe42  1  0.079698  0.296190  0.518108  1
  Fe  Fe43  1  0.213026  0.056784  0.539295  1
  Fe  Fe44  1  0.400423  0.442133  0.555250  1
  Fe  Fe45  1  0.713026  0.056784  0.539295  1
  Fe  Fe46  1  0.900423  0.442133  0.555250  1
  Fe  Fe47  1  0.806969  0.749639  0.547355  1
  Fe  Fe48  1  0.579698  0.296190  0.518108  1
  Fe  Fe49  1  0.720488  0.586869  0.592408  1
  Fe  Fe50  1  0.534052  0.203179  0.576394  1
  Fe  Fe51  1  0.627740  0.895371  0.584588  1
  Fe  Fe52  1  0.854437  0.348680  0.613796  1
  Fe  Fe53  1  0.127740  0.895371  0.584588  1
  Fe  Fe54  1  0.354437  0.348680  0.613796  1
  Fe  Fe55  1  0.220488  0.586869  0.592408  1
  Fe  Fe56  1  0.034052  0.203179  0.576394  1
  Fe  Fe57  1  0.174483  0.494368  0.651347  1
  Fe  Fe58  1  0.949992  0.044642  0.621466  1
  Fe  Fe59  1  0.040085  0.731120  0.629325  1
  Fe  Fe60  1  0.270027  0.189213  0.659356  1
  Fe  Fe61  1  0.540085  0.731120  0.629325  1
  Fe  Fe62  1  0.770027  0.189213  0.659356  1
  Fe  Fe63  1  0.674483  0.494368  0.651347  1
  Fe  Fe64  1  0.449992  0.044642  0.621466  1
  Fe  Fe65  1  0.589081  0.331533  0.697329  1
  Fe  Fe66  1  0.362041  0.880665  0.665141  1
  Fe  Fe67  1  0.496842  0.644509  0.688511  1
  Fe  Fe68  1  0.678362  1.015217  0.703083  1
  Fe  Fe69  1  0.996842  0.644509  0.688511  1
  Fe  Fe70  1  0.178362  1.015217  0.703083  1
  Fe  Fe71  1  0.089081  0.331533  0.697329  1
  Fe  Fe72  1  0.862041  0.880665  0.665141  1
