# generated using pymatgen
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77073500
_cell_length_b   5.77073500
_cell_length_c   5.69081600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeS2
_chemical_formula_sum   'Li4 Fe2 S4'
_cell_volume   189.51204001
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.75000000  1
  Li  Li1  1  0.50000000  0.00000000  0.75000000  1
  Li  Li2  1  0.00000000  0.50000000  0.25000000  1
  Li  Li3  1  0.50000000  0.00000000  0.25000000  1
  Fe  Fe4  1  0.50000000  0.50000000  0.25000000  1
  Fe  Fe5  1  0.50000000  0.50000000  0.75000000  1
  S  S6  1  0.72791900  0.27208100  0.50000000  1
  S  S7  1  0.27208100  0.27208100  0.00000000  1
  S  S8  1  0.72791900  0.72791900  0.00000000  1
  S  S9  1  0.27208100  0.72791900  0.50000000  1
