# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12807525
_cell_length_b   11.32502910
_cell_length_c   46.23158061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2616.94298233
_cell_formula_units_Z   96
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  0.649540  0.777788  0.292487  1
  Fe  Fe2  1  0.821182  0.119458  0.319815  1
  Fe  Fe3  1  0.515003  0.505323  0.282626  1
  Fe  Fe4  1  0.515003  1.005323  0.282626  1
  Fe  Fe5  1  0.649540  0.277788  0.292487  1
  Fe  Fe6  1  0.821182  0.619458  0.319815  1
  Fe  Fe7  1  0.015003  1.005323  0.282626  1
  Fe  Fe8  1  0.149540  0.277788  0.292487  1
  Fe  Fe9  1  0.321182  0.619458  0.319815  1
  Fe  Fe10  1  0.149540  0.777788  0.292487  1
  Fe  Fe11  1  0.321182  0.119458  0.319815  1
  Fe  Fe12  1  0.015003  0.505323  0.282626  1
  Fe  Fe13  1  0.128674  0.737407  0.355714  1
  Fe  Fe14  1  0.264409  0.013865  0.367130  1
  Fe  Fe15  1  0.957203  0.396513  0.329893  1
  Fe  Fe16  1  0.957203  0.896513  0.329893  1
  Fe  Fe17  1  0.128674  0.237407  0.355714  1
  Fe  Fe18  1  0.264409  0.513865  0.367130  1
  Fe  Fe19  1  0.457203  0.896513  0.329893  1
  Fe  Fe20  1  0.628674  0.237407  0.355714  1
  Fe  Fe21  1  0.764409  0.513865  0.367130  1
  Fe  Fe22  1  0.628674  0.737407  0.355714  1
  Fe  Fe23  1  0.764409  0.013865  0.367130  1
  Fe  Fe24  1  0.457203  0.396513  0.329893  1
  Fe  Fe25  1  0.572483  0.632363  0.403830  1
  Fe  Fe26  1  0.742974  0.971231  0.429243  1
  Fe  Fe27  1  0.435370  0.353470  0.392528  1
  Fe  Fe28  1  0.435370  0.853470  0.392528  1
  Fe  Fe29  1  0.572483  0.132363  0.403830  1
  Fe  Fe30  1  0.742974  0.471231  0.429243  1
  Fe  Fe31  1  0.935370  0.853470  0.392528  1
  Fe  Fe32  1  0.072483  0.132363  0.403830  1
  Fe  Fe33  1  0.242974  0.471231  0.429243  1
  Fe  Fe34  1  0.072483  0.632363  0.403830  1
  Fe  Fe35  1  0.242974  0.971231  0.429243  1
  Fe  Fe36  1  0.935370  0.353470  0.392528  1
  Fe  Fe37  1  0.050502  0.588754  0.466021  1
  Fe  Fe38  1  0.187718  0.867719  0.477499  1
  Fe  Fe39  1  0.880037  0.249938  0.440708  1
  Fe  Fe40  1  0.880037  0.749938  0.440708  1
  Fe  Fe41  1  0.050502  0.088754  0.466021  1
  Fe  Fe42  1  0.187718  0.367719  0.477499  1
  Fe  Fe43  1  0.380037  0.749938  0.440708  1
  Fe  Fe44  1  0.550502  0.088754  0.466021  1
  Fe  Fe45  1  0.687718  0.367719  0.477499  1
  Fe  Fe46  1  0.550502  0.588754  0.466021  1
  Fe  Fe47  1  0.687718  0.867719  0.477499  1
  Fe  Fe48  1  0.380037  0.249938  0.440708  1
  Fe  Fe49  1  0.495340  0.485400  0.514293  1
  Fe  Fe50  1  0.665806  0.824216  0.539606  1
  Fe  Fe51  1  0.358124  0.206434  0.502815  1
  Fe  Fe52  1  0.358124  0.706434  0.502815  1
  Fe  Fe53  1  0.495340  0.985400  0.514293  1
  Fe  Fe54  1  0.665806  0.324216  0.539606  1
  Fe  Fe55  1  0.858124  0.706434  0.502815  1
  Fe  Fe56  1  0.995340  0.985400  0.514293  1
  Fe  Fe57  1  0.165806  0.324216  0.539606  1
  Fe  Fe58  1  0.995340  0.485400  0.514293  1
  Fe  Fe59  1  0.165806  0.824216  0.539606  1
  Fe  Fe60  1  0.858124  0.206434  0.502815  1
  Fe  Fe61  1  0.973359  0.441791  0.576484  1
  Fe  Fe62  1  0.110473  0.720684  0.587786  1
  Fe  Fe63  1  0.802869  0.102923  0.551071  1
  Fe  Fe64  1  0.802869  0.602923  0.551071  1
  Fe  Fe65  1  0.973359  0.941791  0.576484  1
  Fe  Fe66  1  0.110473  0.220684  0.587786  1
  Fe  Fe67  1  0.302869  0.602923  0.551071  1
  Fe  Fe68  1  0.473359  0.941791  0.576484  1
  Fe  Fe69  1  0.610473  0.220684  0.587786  1
  Fe  Fe70  1  0.473359  0.441791  0.576484  1
  Fe  Fe71  1  0.610473  0.720684  0.587786  1
  Fe  Fe72  1  0.302869  0.102923  0.551071  1
  Fe  Fe73  1  0.417169  0.336747  0.624600  1
  Fe  Fe74  1  0.588640  0.677640  0.650421  1
  Fe  Fe75  1  0.281433  0.060288  0.613184  1
  Fe  Fe76  1  0.281433  0.560288  0.613184  1
  Fe  Fe77  1  0.417169  0.836747  0.624600  1
  Fe  Fe78  1  0.588640  0.177640  0.650421  1
  Fe  Fe79  1  0.781433  0.560288  0.613184  1
  Fe  Fe80  1  0.917169  0.836747  0.624600  1
  Fe  Fe81  1  0.088640  0.177640  0.650421  1
  Fe  Fe82  1  0.917169  0.336747  0.624600  1
  Fe  Fe83  1  0.088640  0.677640  0.650421  1
  Fe  Fe84  1  0.781433  0.060288  0.613184  1
  Fe  Fe85  1  0.896302  0.296366  0.687827  1
  Fe  Fe86  1  0.030840  0.568830  0.697688  1
  Fe  Fe87  1  0.724660  0.954695  0.660499  1
  Fe  Fe88  1  0.724660  0.454695  0.660499  1
  Fe  Fe89  1  0.896302  0.796366  0.687827  1
  Fe  Fe90  1  0.030840  0.068830  0.697688  1
  Fe  Fe91  1  0.224660  0.454695  0.660499  1
  Fe  Fe92  1  0.396302  0.796366  0.687827  1
  Fe  Fe93  1  0.530840  0.068830  0.697688  1
  Fe  Fe94  1  0.396302  0.296366  0.687827  1
  Fe  Fe95  1  0.530840  0.568830  0.697688  1
  Fe  Fe96  1  0.224660  0.954695  0.660499  1
