# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52900000
_cell_length_b   5.56700000
_cell_length_c   4.16300000
_cell_angle_alpha   90.06900000
_cell_angle_beta   103.45400000
_cell_angle_gamma   86.66500000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe12 S4'
_cell_volume   191.89766061
_cell_formula_units_Z   4
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  0.89076000  0.00831000  0.68795000  1
  Fe  Fe1  1  0.10924000  0.99169000  0.31205000  1
  Fe  Fe2  1  0.59834000  0.43784000  0.79994000  1
  Fe  Fe3  1  0.40166000  0.56216000  0.20006000  1
  Fe  Fe4  1  0.10373000  0.48873000  0.29435000  1
  Fe  Fe5  1  0.89627000  0.51127000  0.70565000  1
  Fe  Fe6  1  0.41035000  0.86918000  0.70440000  1
  Fe  Fe7  1  0.58965000  0.13082000  0.29560000  1
  Fe  Fe8  1  0.87290000  0.25765000  0.18750000  1
  Fe  Fe9  1  0.12710000  0.74235000  0.81250000  1
  Fe  Fe10  1  0.85843000  0.76369000  0.17994000  1
  Fe  Fe11  1  0.14157000  0.23631000  0.82006000  1
  S  S12  1  0.65715000  0.02674000  0.83241000  1
  S  S13  1  0.34285000  0.97326000  0.16759000  1
  S  S14  1  0.33084000  0.48329000  0.67038000  1
  S  S15  1  0.66916000  0.51671000  0.32962000  1
