# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.34937406
_cell_length_b   6.86442534
_cell_length_c   66.26552526
_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   Fe39
_cell_volume   1041.61158847
_cell_formula_units_Z   39
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  0.466929  0.821290  0.141388  1
  Fe  Fe2  1  0.496504  0.169318  0.151828  1
  Fe  Fe3  1  0.486938  0.524020  0.162181  1
  Fe  Fe4  1  0.997993  0.881645  0.174013  1
  Fe  Fe5  1  1.009132  0.235841  0.184710  1
  Fe  Fe6  1  1.013130  0.589147  0.195455  1
  Fe  Fe7  1  0.522456  0.946061  0.206712  1
  Fe  Fe8  1  0.530685  0.300630  0.217610  1
  Fe  Fe9  1  0.537972  0.654800  0.228541  1
  Fe  Fe10  1  1.045512  1.010779  0.239542  1
  Fe  Fe11  1  1.053775  0.365473  0.250528  1
  Fe  Fe12  1  1.062082  0.720020  0.261533  1
  Fe  Fe13  1  0.568651  0.075628  0.272429  1
  Fe  Fe14  1  0.577182  0.430389  0.283453  1
  Fe  Fe15  1  0.585797  0.785095  0.294487  1
  Fe  Fe16  1  1.091997  0.140560  0.305340  1
  Fe  Fe17  1  1.100662  0.495342  0.316381  1
  Fe  Fe18  1  1.109375  0.850107  0.327425  1
  Fe  Fe19  1  0.615433  0.205521  0.338264  1
  Fe  Fe20  1  0.624143  0.560310  0.349310  1
  Fe  Fe21  1  0.632869  0.915093  0.360355  1
  Fe  Fe22  1  1.138935  0.270508  0.371194  1
  Fe  Fe23  1  1.147647  0.625275  0.382238  1
  Fe  Fe24  1  1.156320  0.980059  0.393278  1
  Fe  Fe25  1  0.662526  0.335523  0.404131  1
  Fe  Fe26  1  0.671148  0.690226  0.415165  1
  Fe  Fe27  1  0.679685  0.044988  0.426190  1
  Fe  Fe28  1  0.186283  0.400597  0.437085  1
  Fe  Fe29  1  0.194588  0.755141  0.448091  1
  Fe  Fe30  1  0.202876  0.109842  0.459076  1
  Fe  Fe31  1  0.710391  0.465820  0.470077  1
  Fe  Fe32  1  0.717696  0.819988  0.481008  1
  Fe  Fe33  1  0.725913  0.174559  0.491906  1
  Fe  Fe34  1  0.235244  0.531471  0.503164  1
  Fe  Fe35  1  0.239241  0.884778  0.513909  1
  Fe  Fe36  1  0.250378  0.238977  0.524606  1
  Fe  Fe37  1  0.761433  0.596603  0.536438  1
  Fe  Fe38  1  0.751857  0.951305  0.546790  1
  Fe  Fe39  1  0.781427  0.299336  0.557231  1
