# generated using pymatgen
data_FePS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55182794
_cell_length_b   5.51968219
_cell_length_c   5.59021823
_cell_angle_alpha   90.00000000
_cell_angle_beta   111.51219954
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePS
_chemical_formula_sum   'Fe4 P4 S4'
_cell_volume   159.37503699
_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  0.72363700  0.99976800  0.70944800  1
  Fe  Fe1  1  0.27636300  0.49976800  0.79055200  1
  Fe  Fe2  1  0.27636300  0.00023200  0.29055200  1
  Fe  Fe3  1  0.72363700  0.50023200  0.20944800  1
  P  P4  1  0.85280700  0.62670200  0.63000900  1
  P  P5  1  0.14719300  0.12670200  0.86999100  1
  P  P6  1  0.14719300  0.37329800  0.36999100  1
  P  P7  1  0.85280700  0.87329800  0.13000900  1
  S  S8  1  0.66048600  0.37166600  0.81881600  1
  S  S9  1  0.33951400  0.87166600  0.68118400  1
  S  S10  1  0.33951400  0.62833400  0.18118400  1
  S  S11  1  0.66048600  0.12833400  0.31881600  1
