# generated using pymatgen
data_Cr2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01022850
_cell_length_b   10.01022850
_cell_length_c   10.01022850
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeS4
_chemical_formula_sum   'Cr16 Fe8 S32'
_cell_volume   1003.07168974
_cell_formula_units_Z   8
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
  Cr  Cr0  1  0.87500000  0.12500000  0.87500000  1
  Cr  Cr1  1  0.87500000  0.87500000  0.12500000  1
  Cr  Cr2  1  0.12500000  0.62500000  0.62500000  1
  Cr  Cr3  1  0.12500000  0.87500000  0.87500000  1
  Cr  Cr4  1  0.87500000  0.62500000  0.37500000  1
  Cr  Cr5  1  0.87500000  0.37500000  0.62500000  1
  Cr  Cr6  1  0.12500000  0.12500000  0.12500000  1
  Cr  Cr7  1  0.12500000  0.37500000  0.37500000  1
  Cr  Cr8  1  0.37500000  0.12500000  0.37500000  1
  Cr  Cr9  1  0.37500000  0.87500000  0.62500000  1
  Cr  Cr10  1  0.62500000  0.62500000  0.12500000  1
  Cr  Cr11  1  0.62500000  0.87500000  0.37500000  1
  Cr  Cr12  1  0.37500000  0.62500000  0.87500000  1
  Cr  Cr13  1  0.37500000  0.37500000  0.12500000  1
  Cr  Cr14  1  0.62500000  0.12500000  0.62500000  1
  Cr  Cr15  1  0.62500000  0.37500000  0.87500000  1
  Fe  Fe16  1  0.75000000  0.25000000  0.25000000  1
  Fe  Fe17  1  0.00000000  0.00000000  0.50000000  1
  Fe  Fe18  1  0.75000000  0.75000000  0.75000000  1
  Fe  Fe19  1  0.00000000  0.50000000  0.00000000  1
  Fe  Fe20  1  0.25000000  0.25000000  0.75000000  1
  Fe  Fe21  1  0.50000000  0.00000000  0.00000000  1
  Fe  Fe22  1  0.25000000  0.75000000  0.25000000  1
  Fe  Fe23  1  0.50000000  0.50000000  0.50000000  1
  S  S24  1  0.61657700  0.38342300  0.11657700  1
  S  S25  1  0.63342300  0.13342300  0.86657700  1
  S  S26  1  0.86657700  0.36657700  0.86657700  1
  S  S27  1  0.86657700  0.13342300  0.63342300  1
  S  S28  1  0.88342300  0.88342300  0.88342300  1
  S  S29  1  0.88342300  0.11657700  0.11657700  1
  S  S30  1  0.13342300  0.86657700  0.63342300  1
  S  S31  1  0.11657700  0.11657700  0.88342300  1
  S  S32  1  0.61657700  0.88342300  0.61657700  1
  S  S33  1  0.63342300  0.63342300  0.36657700  1
  S  S34  1  0.86657700  0.86657700  0.36657700  1
  S  S35  1  0.86657700  0.63342300  0.13342300  1
  S  S36  1  0.88342300  0.38342300  0.38342300  1
  S  S37  1  0.88342300  0.61657700  0.61657700  1
  S  S38  1  0.13342300  0.36657700  0.13342300  1
  S  S39  1  0.11657700  0.61657700  0.38342300  1
  S  S40  1  0.11657700  0.38342300  0.61657700  1
  S  S41  1  0.13342300  0.13342300  0.36657700  1
  S  S42  1  0.36657700  0.36657700  0.36657700  1
  S  S43  1  0.36657700  0.13342300  0.13342300  1
  S  S44  1  0.38342300  0.88342300  0.38342300  1
  S  S45  1  0.38342300  0.11657700  0.61657700  1
  S  S46  1  0.63342300  0.86657700  0.13342300  1
  S  S47  1  0.61657700  0.11657700  0.38342300  1
  S  S48  1  0.11657700  0.88342300  0.11657700  1
  S  S49  1  0.13342300  0.63342300  0.86657700  1
  S  S50  1  0.36657700  0.86657700  0.86657700  1
  S  S51  1  0.36657700  0.63342300  0.63342300  1
  S  S52  1  0.38342300  0.38342300  0.88342300  1
  S  S53  1  0.38342300  0.61657700  0.11657700  1
  S  S54  1  0.63342300  0.36657700  0.63342300  1
  S  S55  1  0.61657700  0.61657700  0.88342300  1
