# generated using pymatgen
data_Li6PS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29061802
_cell_length_b   7.29061802
_cell_length_c   12.39791184
_cell_angle_alpha   73.21110845
_cell_angle_beta   73.21110845
_cell_angle_gamma   60.01252315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6PS5I
_chemical_formula_sum   'Li12 P2 S10 I2'
_cell_volume   538.08487503
_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  0.05341400  0.97812900  0.63409300  1
  Li  Li1  1  0.97812900  0.05341400  0.13409300  1
  Li  Li2  1  0.58097500  0.44802100  0.15324800  1
  Li  Li3  1  0.44802100  0.58097500  0.65324800  1
  Li  Li4  1  0.66959800  0.71370100  0.88933700  1
  Li  Li5  1  0.71370100  0.66959800  0.38933700  1
  Li  Li6  1  0.54855000  0.02886300  0.55864800  1
  Li  Li7  1  0.02886300  0.54855000  0.05864800  1
  Li  Li8  1  0.72434400  0.29277100  0.88859500  1
  Li  Li9  1  0.29277100  0.72434400  0.38859500  1
  Li  Li10  1  0.22512800  0.21168100  0.38143900  1
  Li  Li11  1  0.21168100  0.22512800  0.88143900  1
  P  P12  1  0.50738700  0.99789200  0.12092100  1
  P  P13  1  0.99789200  0.50738700  0.62092100  1
  S  S14  1  0.82615400  0.79369800  0.68170300  1
  S  S15  1  0.79369800  0.82615400  0.18170300  1
  S  S16  1  0.32965600  0.29200000  0.17458000  1
  S  S17  1  0.29200000  0.32965600  0.67458000  1
  S  S18  1  0.56331400  0.05204000  0.94459500  1
  S  S19  1  0.05204000  0.56331400  0.44459500  1
  S  S20  1  0.87629700  0.37718900  0.99895600  1
  S  S21  1  0.37718900  0.87629700  0.49895600  1
  S  S22  1  0.82158400  0.33807300  0.67915800  1
  S  S23  1  0.33807300  0.82158400  0.17915800  1
  I  I24  1  0.26761600  0.74192400  0.86712900  1
  I  I25  1  0.74192400  0.26761600  0.36712900  1
