# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11653999
_cell_length_b   4.22798914
_cell_length_c   70.88424296
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1208.7918517
_cell_formula_units_Z   44
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  0.965900  0.991800  0.115869  1
  Fe  Fe2  1  0.545150  0.524874  0.115869  1
  Fe  Fe3  1  0.466482  1.007062  0.135773  1
  Fe  Fe4  1  1.044568  0.509611  0.135773  1
  Fe  Fe5  1  0.966734  1.002448  0.155102  1
  Fe  Fe6  1  0.544316  0.514225  0.155102  1
  Fe  Fe7  1  0.466824  1.003062  0.174820  1
  Fe  Fe8  1  1.044226  0.513612  0.174820  1
  Fe  Fe9  1  0.544249  0.513569  0.194450  1
  Fe  Fe10  1  0.966801  1.003104  0.194450  1
  Fe  Fe11  1  1.044239  0.513633  0.214101  1
  Fe  Fe12  1  0.466811  1.003040  0.214101  1
  Fe  Fe13  1  0.544241  0.513601  0.233748  1
  Fe  Fe14  1  0.966809  1.003072  0.233748  1
  Fe  Fe15  1  1.044240  0.513613  0.253395  1
  Fe  Fe16  1  0.466810  1.003060  0.253395  1
  Fe  Fe17  1  0.544240  0.513609  0.273043  1
  Fe  Fe18  1  0.966810  1.003064  0.273043  1
  Fe  Fe19  1  1.044240  0.513611  0.292690  1
  Fe  Fe20  1  0.466810  1.003063  0.292690  1
  Fe  Fe21  1  0.544240  0.513610  0.312337  1
  Fe  Fe22  1  0.966810  1.003063  0.312337  1
  Fe  Fe23  1  1.044240  0.513610  0.331985  1
  Fe  Fe24  1  0.466810  1.003063  0.331985  1
  Fe  Fe25  1  0.544240  0.513611  0.351632  1
  Fe  Fe26  1  0.966810  1.003063  0.351632  1
  Fe  Fe27  1  1.044240  0.513609  0.371280  1
  Fe  Fe28  1  0.466810  1.003064  0.371280  1
  Fe  Fe29  1  0.544240  0.513613  0.390927  1
  Fe  Fe30  1  0.966810  1.003060  0.390927  1
  Fe  Fe31  1  1.044241  0.513601  0.410574  1
  Fe  Fe32  1  0.466809  1.003072  0.410574  1
  Fe  Fe33  1  0.544239  0.513633  0.430221  1
  Fe  Fe34  1  0.966811  1.003040  0.430221  1
  Fe  Fe35  1  1.044249  0.513569  0.449872  1
  Fe  Fe36  1  0.466801  1.003104  0.449872  1
  Fe  Fe37  1  0.966824  1.003062  0.469502  1
  Fe  Fe38  1  0.544226  0.513612  0.469502  1
  Fe  Fe39  1  0.466734  1.002448  0.489221  1
  Fe  Fe40  1  1.044316  0.514225  0.489221  1
  Fe  Fe41  1  0.966482  1.007062  0.508549  1
  Fe  Fe42  1  0.544568  0.509611  0.508549  1
  Fe  Fe43  1  0.465900  0.991800  0.528453  1
  Fe  Fe44  1  1.045150  0.524874  0.528453  1
