# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57244861
_cell_length_b   2.57244861
_cell_length_c   76.57019709
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe16
_cell_volume   438.817373076
_cell_formula_units_Z   16
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  0.558156  0.616312  0.096113  1
  Fe  Fe2  1  0.224823  0.282978  0.123501  1
  Fe  Fe3  1  0.891489  0.949645  0.151266  1
  Fe  Fe4  1  0.558156  0.616312  0.179085  1
  Fe  Fe5  1  0.224823  0.282978  0.206912  1
  Fe  Fe6  1  0.891489  0.949645  0.234739  1
  Fe  Fe7  1  0.558156  0.616312  0.262567  1
  Fe  Fe8  1  0.224823  0.282978  0.290395  1
  Fe  Fe9  1  0.891489  0.949645  0.318222  1
  Fe  Fe10  1  0.558156  0.616312  0.346050  1
  Fe  Fe11  1  0.224823  0.282978  0.373878  1
  Fe  Fe12  1  0.891489  0.949645  0.401705  1
  Fe  Fe13  1  0.558156  0.616312  0.429532  1
  Fe  Fe14  1  0.224823  0.282978  0.457351  1
  Fe  Fe15  1  0.891489  0.949645  0.485116  1
  Fe  Fe16  1  0.558156  0.616312  0.512504  1
