# generated using pymatgen
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20731849
_cell_length_b   10.99529252
_cell_length_c   6.37779641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuS3
_chemical_formula_sum   'Fe8 Cu4 S12'
_cell_volume   435.29278490
_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  0.37365700  0.42005800  0.08381700  1
  Fe  Fe1  1  0.87365700  0.07994200  0.41618300  1
  Fe  Fe2  1  0.12634300  0.92005800  0.58381700  1
  Fe  Fe3  1  0.62634300  0.57994200  0.91618300  1
  Fe  Fe4  1  0.87365700  0.07994200  0.08381700  1
  Fe  Fe5  1  0.37365700  0.42005800  0.41618300  1
  Fe  Fe6  1  0.12634300  0.92005800  0.91618300  1
  Fe  Fe7  1  0.62634300  0.57994200  0.58381700  1
  Cu  Cu8  1  0.11133300  0.41568200  0.75000000  1
  Cu  Cu9  1  0.88866700  0.58431800  0.25000000  1
  Cu  Cu10  1  0.61133300  0.08431800  0.75000000  1
  Cu  Cu11  1  0.38866700  0.91568200  0.25000000  1
  S  S12  1  0.26903700  0.58480400  0.58807800  1
  S  S13  1  0.73096300  0.41519600  0.08807800  1
  S  S14  1  0.75471100  0.92155100  0.25000000  1
  S  S15  1  0.23096300  0.08480400  0.41192200  1
  S  S16  1  0.26903700  0.58480400  0.91192200  1
  S  S17  1  0.74528900  0.42155100  0.75000000  1
  S  S18  1  0.76903700  0.91519600  0.58807800  1
  S  S19  1  0.25471100  0.57844900  0.25000000  1
  S  S20  1  0.23096300  0.08480400  0.08807800  1
  S  S21  1  0.76903700  0.91519600  0.91192200  1
  S  S22  1  0.24528900  0.07844900  0.75000000  1
  S  S23  1  0.73096300  0.41519600  0.41192200  1
