# generated using pymatgen
data_LiFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88828637
_cell_length_b   6.88828637
_cell_length_c   6.88828637
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeS2
_chemical_formula_sum   'Li4 Fe4 S8'
_cell_volume   231.10991787
_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
  Li  Li0  1  0.12500000  0.12500000  0.12500000  1
  Li  Li1  1  0.62500000  0.12500000  0.12500000  1
  Li  Li2  1  0.12500000  0.62500000  0.12500000  1
  Li  Li3  1  0.12500000  0.12500000  0.62500000  1
  Fe  Fe4  1  0.62500000  0.62500000  0.12500000  1
  Fe  Fe5  1  0.62500000  0.62500000  0.62500000  1
  Fe  Fe6  1  0.62500000  0.12500000  0.62500000  1
  Fe  Fe7  1  0.12500000  0.62500000  0.62500000  1
  S  S8  1  0.86172100  0.41483800  0.86172100  1
  S  S9  1  0.86172100  0.86172100  0.41483800  1
  S  S10  1  0.86172100  0.86172100  0.86172100  1
  S  S11  1  0.41483800  0.86172100  0.86172100  1
  S  S12  1  0.38827900  0.38827900  0.38827900  1
  S  S13  1  0.83516200  0.38827900  0.38827900  1
  S  S14  1  0.38827900  0.83516200  0.38827900  1
  S  S15  1  0.38827900  0.38827900  0.83516200  1
