data_[Li5P1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0672]
_cell_length_b [4.0672]
_cell_length_c [6.0047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li5PS]
_chemical_formula_sum '[Li5 P1 S1]'
_cell_volume [99.3282]
_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  4  0.0000  0.5000  0.2304  1.0
  Li  Li1  1  0.0000  0.0000  0.5000  1.0
  P  P2  1  0.5000  0.5000  0.5000  1.0
  S  S3  1  0.0000  0.0000  0.0000  1.0
]