# generated using pymatgen
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75320219
_cell_length_b   3.75320219
_cell_length_c   9.17978012
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999984
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuS3
_chemical_formula_sum   'Fe2 Cu1 S3'
_cell_volume   111.98679963
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.23781339  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.58443231  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.92667453  1.0
  S  S3  1  0.00000000  0.00000000  -0.00357748  1.0
  S  S4  1  0.66666700  0.33333300  0.33073912  1.0
  S  S5  1  0.33333300  0.66666700  0.67391814  1.0