# generated using pymatgen
data_Li6PS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32071186
_cell_length_b   7.32071186
_cell_length_c   7.32071186
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6PS5I
_chemical_formula_sum   'Li6 P1 S5 I1'
_cell_volume   277.42458369
_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
  Li  Li0  1  0.52328700  0.97671300  0.52328700  1
  Li  Li1  1  0.97671300  0.52328700  0.97671300  1
  Li  Li2  1  0.52328700  0.52328700  0.97671300  1
  Li  Li3  1  0.97671300  0.97671300  0.52328700  1
  Li  Li4  1  0.97671300  0.52328700  0.52328700  1
  Li  Li5  1  0.52328700  0.97671300  0.97671300  1
  P  P6  1  0.50000000  0.50000000  0.50000000  1
  S  S7  1  0.38519400  0.84441900  0.38519400  1
  S  S8  1  0.84441900  0.38519400  0.38519400  1
  S  S9  1  0.38519400  0.38519400  0.38519400  1
  S  S10  1  0.38519400  0.38519400  0.84441900  1
  S  S11  1  0.75000000  0.75000000  0.75000000  1
  I  I12  1  0.00000000  0.00000000  0.00000000  1
