# generated using pymatgen
data_FeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26362509
_cell_length_b   5.26362509
_cell_length_c   10.22984132
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuS2
_chemical_formula_sum   'Fe4 Cu4 S8'
_cell_volume   283.42541682
_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  0.00000000  0.50000000  0.25000000  1
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe2  1  0.50000000  0.00000000  0.75000000  1
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1
  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1
  Cu  Cu5  1  0.50000000  0.00000000  0.25000000  1
  Cu  Cu6  1  0.50000000  0.50000000  0.00000000  1
  Cu  Cu7  1  0.00000000  0.50000000  0.75000000  1
  S  S8  1  0.25000000  0.25805500  0.37500000  1
  S  S9  1  0.25805500  0.75000000  0.62500000  1
  S  S10  1  0.75000000  0.74194500  0.37500000  1
  S  S11  1  0.74194500  0.25000000  0.62500000  1
  S  S12  1  0.75000000  0.75805500  0.87500000  1
  S  S13  1  0.75805500  0.25000000  0.12500000  1
  S  S14  1  0.25000000  0.24194500  0.87500000  1
  S  S15  1  0.24194500  0.75000000  0.12500000  1
