# generated using pymatgen
data_Fe(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87124254
_cell_length_b   5.87124254
_cell_length_c   7.02776619
_cell_angle_alpha   89.92484018
_cell_angle_beta   89.92484018
_cell_angle_gamma   120.00413029
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(PS3)2
_chemical_formula_sum   'Fe1 P2 S6'
_cell_volume   209.79175088
_cell_formula_units_Z   1
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  0.67366900  0.32633100  0.50000000  1.0
  P  P1  1  0.00116500  0.00102800  0.65257900  1.0
  P  P2  1  0.99897200  0.99883500  0.34742100  1.0
  S  S3  1  0.68407600  0.04595300  0.72073700  1.0
  S  S4  1  0.36103300  0.04697300  0.27788100  1.0
  S  S5  1  0.35630400  0.31559200  0.72157700  1.0
  S  S6  1  0.95404700  0.31592400  0.27926300  1.0
  S  S7  1  0.68440800  0.64369600  0.27842300  1.0
  S  S8  1  0.95302700  0.63896700  0.72211900  1.0