# generated using pymatgen
data_Fe(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.80345623
_cell_length_b   10.80345623
_cell_length_c   10.80345623
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(CuS)2
_chemical_formula_sum   'Fe16 Cu32 S32'
_cell_volume   1260.92179108
_cell_formula_units_Z   16
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  0.37582300  0.87582300  0.12417700  1
  Fe  Fe1  1  0.12417700  0.87582300  0.37582300  1
  Fe  Fe2  1  0.12417700  0.62417700  0.12417700  1
  Fe  Fe3  1  0.37582300  0.62417700  0.37582300  1
  Fe  Fe4  1  0.37582300  0.37582300  0.62417700  1
  Fe  Fe5  1  0.12417700  0.37582300  0.87582300  1
  Fe  Fe6  1  0.12417700  0.12417700  0.62417700  1
  Fe  Fe7  1  0.37582300  0.12417700  0.87582300  1
  Fe  Fe8  1  0.87582300  0.87582300  0.62417700  1
  Fe  Fe9  1  0.62417700  0.87582300  0.87582300  1
  Fe  Fe10  1  0.62417700  0.62417700  0.62417700  1
  Fe  Fe11  1  0.87582300  0.62417700  0.87582300  1
  Fe  Fe12  1  0.87582300  0.37582300  0.12417700  1
  Fe  Fe13  1  0.62417700  0.37582300  0.37582300  1
  Fe  Fe14  1  0.62417700  0.12417700  0.12417700  1
  Fe  Fe15  1  0.87582300  0.12417700  0.37582300  1
  Cu  Cu16  1  0.37963600  0.62036400  0.12036400  1
  Cu  Cu17  1  0.86976500  0.86976500  0.13023500  1
  Cu  Cu18  1  0.37963600  0.87963600  0.37963600  1
  Cu  Cu19  1  0.12036400  0.62036400  0.37963600  1
  Cu  Cu20  1  0.12036400  0.87963600  0.12036400  1
  Cu  Cu21  1  0.13023500  0.86976500  0.86976500  1
  Cu  Cu22  1  0.13023500  0.13023500  0.13023500  1
  Cu  Cu23  1  0.86976500  0.13023500  0.86976500  1
  Cu  Cu24  1  0.37963600  0.12036400  0.62036400  1
  Cu  Cu25  1  0.86976500  0.36976500  0.63023500  1
  Cu  Cu26  1  0.37963600  0.37963600  0.87963600  1
  Cu  Cu27  1  0.12036400  0.12036400  0.87963600  1
  Cu  Cu28  1  0.12036400  0.37963600  0.62036400  1
  Cu  Cu29  1  0.13023500  0.36976500  0.36976500  1
  Cu  Cu30  1  0.13023500  0.63023500  0.63023500  1
  Cu  Cu31  1  0.86976500  0.63023500  0.36976500  1
  Cu  Cu32  1  0.87963600  0.62036400  0.62036400  1
  Cu  Cu33  1  0.36976500  0.86976500  0.63023500  1
  Cu  Cu34  1  0.87963600  0.87963600  0.87963600  1
  Cu  Cu35  1  0.62036400  0.62036400  0.87963600  1
  Cu  Cu36  1  0.62036400  0.87963600  0.62036400  1
  Cu  Cu37  1  0.63023500  0.86976500  0.36976500  1
  Cu  Cu38  1  0.63023500  0.13023500  0.63023500  1
  Cu  Cu39  1  0.36976500  0.13023500  0.36976500  1
  Cu  Cu40  1  0.87963600  0.12036400  0.12036400  1
  Cu  Cu41  1  0.36976500  0.36976500  0.13023500  1
  Cu  Cu42  1  0.87963600  0.37963600  0.37963600  1
  Cu  Cu43  1  0.62036400  0.12036400  0.37963600  1
  Cu  Cu44  1  0.62036400  0.37963600  0.12036400  1
  Cu  Cu45  1  0.63023500  0.36976500  0.86976500  1
  Cu  Cu46  1  0.63023500  0.63023500  0.13023500  1
  Cu  Cu47  1  0.36976500  0.63023500  0.86976500  1
  S  S48  1  0.25641200  0.50000000  0.50000000  1
  S  S49  1  0.50000000  0.50000000  0.25641200  1
  S  S50  1  0.74358800  0.50000000  0.50000000  1
  S  S51  1  0.50000000  0.50000000  0.74358800  1
  S  S52  1  0.25000000  0.75000000  0.25000000  1
  S  S53  1  0.50000000  0.25641200  0.50000000  1
  S  S54  1  0.75000000  0.75000000  0.25000000  1
  S  S55  1  0.50000000  0.74358800  0.50000000  1
  S  S56  1  0.25641200  0.00000000  0.00000000  1
  S  S57  1  0.50000000  0.00000000  0.75641200  1
  S  S58  1  0.74358800  0.00000000  0.00000000  1
  S  S59  1  0.50000000  0.00000000  0.24358800  1
  S  S60  1  0.25000000  0.25000000  0.75000000  1
  S  S61  1  0.50000000  0.75641200  0.00000000  1
  S  S62  1  0.75000000  0.25000000  0.75000000  1
  S  S63  1  0.50000000  0.24358800  0.00000000  1
  S  S64  1  0.75641200  0.50000000  0.00000000  1
  S  S65  1  0.00000000  0.50000000  0.75641200  1
  S  S66  1  0.24358800  0.50000000  0.00000000  1
  S  S67  1  0.00000000  0.50000000  0.24358800  1
  S  S68  1  0.75000000  0.75000000  0.75000000  1
  S  S69  1  0.00000000  0.25641200  0.00000000  1
  S  S70  1  0.25000000  0.75000000  0.75000000  1
  S  S71  1  0.00000000  0.74358800  0.00000000  1
  S  S72  1  0.75641200  0.00000000  0.50000000  1
  S  S73  1  0.00000000  0.00000000  0.25641200  1
  S  S74  1  0.24358800  0.00000000  0.50000000  1
  S  S75  1  0.00000000  0.00000000  0.74358800  1
  S  S76  1  0.75000000  0.25000000  0.25000000  1
  S  S77  1  0.00000000  0.75641200  0.50000000  1
  S  S78  1  0.25000000  0.25000000  0.25000000  1
  S  S79  1  0.00000000  0.24358800  0.50000000  1
