# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.08406000
_cell_length_b   3.04700000
_cell_length_c   8.23600000
_cell_angle_alpha   90.00000000
_cell_angle_beta   106.74062000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   410.55601652
_cell_formula_units_Z   8
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  Fe0  1  0.05912000  0.00000000  0.87246000  1
  Fe  Fe1  1  0.94088000  0.00000000  0.12754000  1
  Fe  Fe2  1  0.55912000  0.50000000  0.87246000  1
  Fe  Fe3  1  0.44088000  0.50000000  0.12754000  1
  Fe  Fe4  1  0.43332000  0.00000000  0.88410000  1
  Fe  Fe5  1  0.56668000  0.00000000  0.11590000  1
  Fe  Fe6  1  0.93332000  0.50000000  0.88410000  1
  Fe  Fe7  1  0.06668000  0.50000000  0.11590000  1
  Fe  Fe8  1  0.68890000  0.00000000  0.96290000  1
  Fe  Fe9  1  0.31110000  0.00000000  0.03710000  1
  Fe  Fe10  1  0.18890000  0.50000000  0.96290000  1
  Fe  Fe11  1  0.81110000  0.50000000  0.03710000  1
  Fe  Fe12  1  0.31361000  0.00000000  0.53749000  1
  Fe  Fe13  1  0.68639000  0.00000000  0.46251000  1
  Fe  Fe14  1  0.81361000  0.50000000  0.53749000  1
  Fe  Fe15  1  0.18639000  0.50000000  0.46251000  1
  Fe  Fe16  1  0.80263000  0.00000000  0.27626000  1
  Fe  Fe17  1  0.19737000  0.00000000  0.72374000  1
  Fe  Fe18  1  0.30263000  0.50000000  0.27626000  1
  Fe  Fe19  1  0.69737000  0.50000000  0.72374000  1
  Fe  Fe20  1  0.18826000  0.00000000  0.20472000  1
  Fe  Fe21  1  0.81174000  0.00000000  0.79528000  1
  Fe  Fe22  1  0.68826000  0.50000000  0.20472000  1
  Fe  Fe23  1  0.31174000  0.50000000  0.79528000  1
  S  S24  1  0.59617000  0.00000000  0.68151000  1
  S  S25  1  0.40383000  0.00000000  0.31849000  1
  S  S26  1  0.09617000  0.50000000  0.68151000  1
  S  S27  1  0.90383000  0.50000000  0.31849000  1
  S  S28  1  0.07786000  0.00000000  0.32327000  1
  S  S29  1  0.92214000  0.00000000  0.67673000  1
  S  S30  1  0.57786000  0.50000000  0.32327000  1
  S  S31  1  0.42214000  0.50000000  0.67673000  1
