# generated using pymatgen
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21355702
_cell_length_b   10.60665397
_cell_length_c   6.53551809
_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   430.72364149
_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  0.45215900  0.91038500  0.09432100  1
  Fe  Fe1  1  0.95215900  0.58961500  0.09432100  1
  Fe  Fe2  1  0.04784100  0.41038500  0.90567900  1
  Fe  Fe3  1  0.04784100  0.41038500  0.59432100  1
  Fe  Fe4  1  0.95215900  0.58961500  0.40567900  1
  Fe  Fe5  1  0.54784100  0.08961500  0.90567900  1
  Fe  Fe6  1  0.45215900  0.91038500  0.40567900  1
  Fe  Fe7  1  0.54784100  0.08961500  0.59432100  1
  Cu  Cu8  1  0.04788300  0.93326400  0.75000000  1
  Cu  Cu9  1  0.45211700  0.43326400  0.25000000  1
  Cu  Cu10  1  0.95211700  0.06673600  0.25000000  1
  Cu  Cu11  1  0.54788300  0.56673600  0.75000000  1
  S  S12  1  0.59787400  0.60237400  0.08070000  1
  S  S13  1  0.90212600  0.10237400  0.58070000  1
  S  S14  1  0.58846200  0.10646600  0.25000000  1
  S  S15  1  0.41153800  0.89353400  0.75000000  1
  S  S16  1  0.09787400  0.89762600  0.41930000  1
  S  S17  1  0.40212600  0.39762600  0.91930000  1
  S  S18  1  0.40212600  0.39762600  0.58070000  1
  S  S19  1  0.59787400  0.60237400  0.41930000  1
  S  S20  1  0.09787400  0.89762600  0.08070000  1
  S  S21  1  0.90212600  0.10237400  0.91930000  1
  S  S22  1  0.08846200  0.39353400  0.25000000  1
  S  S23  1  0.91153800  0.60646600  0.75000000  1
