data_[Na16P4S2]
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 [C2/m]
_cell_length_a [16.9794]
_cell_length_b [4.8037]
_cell_length_c [6.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na8P2S]
_chemical_formula_sum '[Na16 P4 S2]'
_cell_volume [508.2749]
_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  4  0.0183  0.0000  0.7742  1.0
  Na  Na1  4  0.0999  0.5000  0.4337  1.0
  Na  Na2  4  0.1665  0.5000  0.9481  1.0
  Na  Na3  4  0.2148  0.0000  0.3089  1.0
  P  P4  4  0.1674  0.0000  0.6734  1.0
  S  S5  2  0.0000  0.5000  0.0000  1.0
]