# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82888281
_cell_length_b   12.76659405
_cell_length_c   53.87467434
_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   Fe72
_cell_volume   1945.69455409
_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  1.146609  0.144022  0.290047  1
  Fe  Fe2  1  1.146609  0.844657  0.265420  1
  Fe  Fe3  1  1.146609  0.533703  0.243388  1
  Fe  Fe4  1  0.646609  -0.006359  0.279451  1
  Fe  Fe5  1  0.646609  0.689548  0.254156  1
  Fe  Fe6  1  0.646609  0.293845  0.301550  1
  Fe  Fe7  1  0.646609  0.189548  0.254156  1
  Fe  Fe8  1  0.646609  0.793845  0.301550  1
  Fe  Fe9  1  0.646609  0.493641  0.279451  1
  Fe  Fe10  1  1.146609  0.033703  0.243388  1
  Fe  Fe11  1  1.146609  0.644022  0.290047  1
  Fe  Fe12  1  1.146609  0.344657  0.265420  1
  Fe  Fe13  1  1.146609  0.043978  0.361627  1
  Fe  Fe14  1  1.146609  0.744009  0.337569  1
  Fe  Fe15  1  1.146609  0.442637  0.314362  1
  Fe  Fe16  1  0.646609  0.893517  0.349866  1
  Fe  Fe17  1  0.646609  0.593838  0.325898  1
  Fe  Fe18  1  0.646609  0.194173  0.373425  1
  Fe  Fe19  1  0.646609  0.093838  0.325898  1
  Fe  Fe20  1  0.646609  0.694173  0.373425  1
  Fe  Fe21  1  0.646609  0.393517  0.349866  1
  Fe  Fe22  1  1.146609  0.942637  0.314362  1
  Fe  Fe23  1  1.146609  0.543978  0.361627  1
  Fe  Fe24  1  1.146609  0.244009  0.337569  1
  Fe  Fe25  1  1.146609  0.944592  0.433081  1
  Fe  Fe26  1  1.146609  0.644436  0.409209  1
  Fe  Fe27  1  1.146609  0.344019  0.385504  1
  Fe  Fe28  1  0.646609  0.794415  0.421201  1
  Fe  Fe29  1  0.646609  0.494276  0.397355  1
  Fe  Fe30  1  0.646609  0.094747  0.444958  1
  Fe  Fe31  1  0.646609  -0.005724  0.397355  1
  Fe  Fe32  1  0.646609  0.594747  0.444958  1
  Fe  Fe33  1  0.646609  0.294415  0.421201  1
  Fe  Fe34  1  1.146609  0.844019  0.385504  1
  Fe  Fe35  1  1.146609  0.444592  0.433081  1
  Fe  Fe36  1  1.146609  0.144436  0.409209  1
  Fe  Fe37  1  1.146609  0.845232  0.504531  1
  Fe  Fe38  1  1.146609  0.545093  0.480685  1
  Fe  Fe39  1  1.146609  0.244761  0.456928  1
  Fe  Fe40  1  0.646609  0.695072  0.492677  1
  Fe  Fe41  1  0.646609  0.394916  0.468806  1
  Fe  Fe42  1  0.646609  -0.004511  0.516382  1
  Fe  Fe43  1  0.646609  0.894916  0.468806  1
  Fe  Fe44  1  0.646609  0.495489  0.516382  1
  Fe  Fe45  1  0.646609  0.195072  0.492677  1
  Fe  Fe46  1  1.146609  0.744761  0.456928  1
  Fe  Fe47  1  1.146609  0.345232  0.504531  1
  Fe  Fe48  1  1.146609  0.045093  0.480685  1
  Fe  Fe49  1  1.146609  0.745670  0.575988  1
  Fe  Fe50  1  1.146609  0.445991  0.552020  1
  Fe  Fe51  1  1.146609  0.145335  0.528461  1
  Fe  Fe52  1  0.646609  0.595499  0.564317  1
  Fe  Fe53  1  0.646609  0.295530  0.540259  1
  Fe  Fe54  1  0.646609  0.896872  0.587524  1
  Fe  Fe55  1  0.646609  0.795530  0.540259  1
  Fe  Fe56  1  0.646609  0.396872  0.587524  1
  Fe  Fe57  1  0.646609  0.095499  0.564317  1
  Fe  Fe58  1  1.146609  0.645335  0.528461  1
  Fe  Fe59  1  1.146609  0.245670  0.575988  1
  Fe  Fe60  1  1.146609  0.945991  0.552020  1
  Fe  Fe61  1  1.146609  0.649960  0.647730  1
  Fe  Fe62  1  1.146609  0.345867  0.622435  1
  Fe  Fe63  1  1.146609  0.045663  0.600336  1
  Fe  Fe64  1  0.646609  0.494851  0.636466  1
  Fe  Fe65  1  0.646609  0.195486  0.611839  1
  Fe  Fe66  1  0.646609  0.805805  0.658498  1
  Fe  Fe67  1  0.646609  0.695486  0.611839  1
  Fe  Fe68  1  0.646609  0.305805  0.658498  1
  Fe  Fe69  1  0.646609  -0.005149  0.636466  1
  Fe  Fe70  1  1.146609  0.545663  0.600336  1
  Fe  Fe71  1  1.146609  0.149960  0.647730  1
  Fe  Fe72  1  1.146609  0.845867  0.622435  1
