# generated using pymatgen
data_FeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40984346
_cell_length_b   3.40984346
_cell_length_c   17.77074531
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuS2
_chemical_formula_sum   'Fe3 Cu3 S6'
_cell_volume   178.93906256
_cell_formula_units_Z   3
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  0.66666700  0.33333300  0.33396800  1
  Fe  Fe1  1  0.33333300  0.66666700  0.66730100  1
  Fe  Fe2  1  0.00000000  0.00000000  0.00063400  1
  Cu  Cu3  1  0.33333300  0.66666700  0.52064600  1
  Cu  Cu4  1  0.00000000  0.00000000  0.85397900  1
  Cu  Cu5  1  0.66666700  0.33333300  0.18731300  1
  S  S6  1  0.33333300  0.66666700  0.39731000  1
  S  S7  1  0.66666700  0.33333300  0.59507600  1
  S  S8  1  0.00000000  0.00000000  0.73064400  1
  S  S9  1  0.33333300  0.66666700  0.92840900  1
  S  S10  1  0.66666700  0.33333300  0.06397700  1
  S  S11  1  0.00000000  0.00000000  0.26174300  1
