data_[Na2P2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.7759]
_cell_length_b [4.2998]
_cell_length_c [7.5081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaPS2]
_chemical_formula_sum '[Na2 P2 S4]'
_cell_volume [186.4654]
_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
[
  Na  Na0  1  0.0000  0.0000  0.0000  1
  Na  Na1  1  0.0000  0.5000  0.5000  1
  P  P2  2  0.4067  0.5000  0.7719  1
  S  S3  2  0.2603  0.5000  0.1514  1
  S  S4  2  0.3124  0.0000  0.7114  1
]