# generated using pymatgen
data_FeCu3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02157622
_cell_length_b   8.02157622
_cell_length_c   9.95229209
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3S8
_chemical_formula_sum   'Fe3 Cu9 S24'
_cell_volume   554.59145562
_cell_formula_units_Z   3
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  0.00000000  0.00000000  1
  Fe  Fe1  1  0.66666700  0.33333300  0.33333300  1
  Fe  Fe2  1  0.33333300  0.66666700  0.66666700  1
  Cu  Cu3  1  0.50000000  0.00000000  0.00000000  1
  Cu  Cu4  1  0.00000000  0.50000000  0.00000000  1
  Cu  Cu5  1  0.16666700  0.83333300  0.33333300  1
  Cu  Cu6  1  0.16666700  0.33333300  0.33333300  1
  Cu  Cu7  1  0.66666700  0.83333300  0.33333300  1
  Cu  Cu8  1  0.83333300  0.16666700  0.66666700  1
  Cu  Cu9  1  0.83333300  0.66666700  0.66666700  1
  Cu  Cu10  1  0.33333300  0.16666700  0.66666700  1
  Cu  Cu11  1  0.50000000  0.50000000  0.00000000  1
  S  S12  1  0.89065100  0.58569800  0.20693600  1
  S  S13  1  0.41430200  0.30495300  0.20693600  1
  S  S14  1  0.69504700  0.10934900  0.20693600  1
  S  S15  1  0.33333300  0.66666700  0.06499300  1
  S  S16  1  0.77601600  0.74763500  0.12639800  1
  S  S17  1  0.25236500  0.02838100  0.12639800  1
  S  S18  1  0.97161900  0.22398400  0.12639800  1
  S  S19  1  0.33333300  0.66666700  0.26834000  1
  S  S20  1  0.55731700  0.91903100  0.54026900  1
  S  S21  1  0.08096900  0.63828600  0.54026900  1
  S  S22  1  0.36171400  0.44268300  0.54026900  1
  S  S23  1  0.00000000  0.00000000  0.39832600  1
  S  S24  1  0.44268300  0.08096900  0.45973100  1
  S  S25  1  0.91903100  0.36171400  0.45973100  1
  S  S26  1  0.63828600  0.55731700  0.45973100  1
  S  S27  1  0.00000000  0.00000000  0.60167400  1
  S  S28  1  0.22398400  0.25236500  0.87360200  1
  S  S29  1  0.74763500  0.97161900  0.87360200  1
  S  S30  1  0.02838100  0.77601600  0.87360200  1
  S  S31  1  0.66666700  0.33333300  0.73166000  1
  S  S32  1  0.10934900  0.41430200  0.79306400  1
  S  S33  1  0.58569800  0.69504700  0.79306400  1
  S  S34  1  0.30495300  0.89065100  0.79306400  1
  S  S35  1  0.66666700  0.33333300  0.93500700  1
