# generated using pymatgen
data_CrFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74714597
_cell_length_b   6.84171890
_cell_length_c   9.56878874
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeS4
_chemical_formula_sum   'Cr4 Fe4 S16'
_cell_volume   441.71515404
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.50000000  1
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1
  Cr  Cr3  1  0.50000000  0.00000000  0.00000000  1
  Fe  Fe4  1  0.50000000  0.75000000  0.37409600  1
  Fe  Fe5  1  0.00000000  0.75000000  0.12590400  1
  Fe  Fe6  1  0.00000000  0.25000000  0.87409600  1
  Fe  Fe7  1  0.50000000  0.25000000  0.62590400  1
  S  S8  1  0.00000000  0.48582700  0.74343000  1
  S  S9  1  0.00000000  0.01417300  0.74343000  1
  S  S10  1  0.24056000  0.75000000  0.50488800  1
  S  S11  1  0.75944000  0.75000000  0.50488800  1
  S  S12  1  0.50000000  0.01417300  0.75657000  1
  S  S13  1  0.50000000  0.48582700  0.75657000  1
  S  S14  1  0.25944000  0.75000000  0.99511200  1
  S  S15  1  0.74056000  0.75000000  0.99511200  1
  S  S16  1  0.50000000  0.98582700  0.24343000  1
  S  S17  1  0.50000000  0.51417300  0.24343000  1
  S  S18  1  0.74056000  0.25000000  0.00488800  1
  S  S19  1  0.25944000  0.25000000  0.00488800  1
  S  S20  1  0.00000000  0.51417300  0.25657000  1
  S  S21  1  0.00000000  0.98582700  0.25657000  1
  S  S22  1  0.75944000  0.25000000  0.49511200  1
  S  S23  1  0.24056000  0.25000000  0.49511200  1
