# generated using pymatgen
data_FePSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27405218
_cell_length_b   6.27405218
_cell_length_c   22.15158807
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePSe3
_chemical_formula_sum   'Fe6 P6 Se18'
_cell_volume   755.14743403
_cell_formula_units_Z   6
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  0.66666700  0.33333300  0.16484400  1
  Fe  Fe1  1  0.00000000  0.00000000  0.16849000  1
  Fe  Fe2  1  0.33333300  0.66666700  0.49817700  1
  Fe  Fe3  1  0.66666700  0.33333300  0.50182300  1
  Fe  Fe4  1  0.00000000  0.00000000  0.83151000  1
  Fe  Fe5  1  0.33333300  0.66666700  0.83515600  1
  P  P6  1  0.33333300  0.66666700  0.21499800  1
  P  P7  1  0.33333300  0.66666700  0.11833500  1
  P  P8  1  0.00000000  0.00000000  0.54833100  1
  P  P9  1  0.00000000  0.00000000  0.45166900  1
  P  P10  1  0.66666700  0.33333300  0.88166500  1
  P  P11  1  0.66666700  0.33333300  0.78500200  1
  Se  Se12  1  0.33350700  0.01144100  0.09051800  1
  Se  Se13  1  0.98855900  0.32206700  0.09051800  1
  Se  Se14  1  0.67793300  0.66649300  0.09051800  1
  Se  Se15  1  0.33315900  0.32189300  0.24281500  1
  Se  Se16  1  0.67810700  0.01126700  0.24281500  1
  Se  Se17  1  0.98873300  0.66684100  0.24281500  1
  Se  Se18  1  0.00017400  0.34477400  0.42385100  1
  Se  Se19  1  0.65522600  0.65540000  0.42385100  1
  Se  Se20  1  0.34460000  0.99982600  0.42385100  1
  Se  Se21  1  0.99982600  0.65522600  0.57614900  1
  Se  Se22  1  0.34477400  0.34460000  0.57614900  1
  Se  Se23  1  0.65540000  0.00017400  0.57614900  1
  Se  Se24  1  0.66684100  0.67810700  0.75718500  1
  Se  Se25  1  0.32189300  0.98873300  0.75718500  1
  Se  Se26  1  0.01126700  0.33315900  0.75718500  1
  Se  Se27  1  0.66649300  0.98855900  0.90948200  1
  Se  Se28  1  0.01144100  0.67793300  0.90948200  1
  Se  Se29  1  0.32206700  0.33350700  0.90948200  1
