# generated using pymatgen
data_Fe(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87087502
_cell_length_b   10.16950134
_cell_length_c   7.02776625
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.15032895
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(PS3)2
_chemical_formula_sum   'Fe2 P4 S12'
_cell_volume   419.58340809
_cell_formula_units_Z   2
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  0.00000000  0.67366900  0.50000000  1
  Fe  Fe1  1  0.50000000  0.17366900  0.50000000  1
  P  P2  1  0.00109700  0.00006800  0.34742100  1
  P  P3  1  0.99890300  0.00006800  0.65257900  1
  P  P4  1  0.50109700  0.50006800  0.34742100  1
  P  P5  1  0.49890300  0.50006800  0.65257900  1
  S  S6  1  0.13498500  0.81906100  0.72073700  1
  S  S7  1  0.86501500  0.81906100  0.27926300  1
  S  S8  1  0.63498500  0.31906100  0.72073700  1
  S  S9  1  0.36501500  0.31906100  0.27926300  1
  S  S10  1  0.16405200  0.52035600  0.72157700  1
  S  S11  1  0.83594800  0.52035600  0.27842300  1
  S  S12  1  0.66405200  0.02035600  0.72157700  1
  S  S13  1  0.33594800  0.02035600  0.27842300  1
  S  S14  1  0.20400300  0.15703000  0.72211900  1
  S  S15  1  0.79599700  0.15703000  0.27788100  1
  S  S16  1  0.70400300  0.65703000  0.72211900  1
  S  S17  1  0.29599700  0.65703000  0.27788100  1
