# generated using pymatgen
data_FePS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91204352
_cell_length_b   10.28663716
_cell_length_c   7.35376304
_cell_angle_alpha   90.00000000
_cell_angle_beta   105.57876676
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePS3
_chemical_formula_sum   'Fe4 P4 S12'
_cell_volume   430.78956525
_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  0.50000000  0.83118400  0.00000000  1
  Fe  Fe1  1  0.00000000  0.66881600  0.00000000  1
  Fe  Fe2  1  0.00000000  0.33118400  0.00000000  1
  Fe  Fe3  1  0.50000000  0.16881600  0.00000000  1
  P  P4  1  0.94876700  0.00000000  0.84499300  1
  P  P5  1  0.05123300  0.00000000  0.15500700  1
  P  P6  1  0.44876700  0.50000000  0.84499300  1
  P  P7  1  0.55123300  0.50000000  0.15500700  1
  S  S8  1  0.25796700  0.66738900  0.77707400  1
  S  S9  1  0.74203300  0.66738900  0.22292600  1
  S  S10  1  0.73727900  0.00000000  0.22177800  1
  S  S11  1  0.26272100  0.00000000  0.77822200  1
  S  S12  1  0.24203300  0.83261100  0.22292600  1
  S  S13  1  0.75796700  0.83261100  0.77707400  1
  S  S14  1  0.75796700  0.16738900  0.77707400  1
  S  S15  1  0.24203300  0.16738900  0.22292600  1
  S  S16  1  0.23727900  0.50000000  0.22177800  1
  S  S17  1  0.76272100  0.50000000  0.77822200  1
  S  S18  1  0.74203300  0.33261100  0.22292600  1
  S  S19  1  0.25796700  0.33261100  0.77707400  1
