data_[Na16As4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3338]
_cell_length_b [4.9304]
_cell_length_c [6.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na8As2S]
_chemical_formula_sum '[Na16 As4 S2]'
_cell_volume [537.8498]
_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  0.0156  0.0000  0.7752  1.0
  Na  Na1  4  0.0992  0.5000  0.4264  1.0
  Na  Na2  4  0.1620  0.5000  0.9481  1.0
  Na  Na3  4  0.2166  0.0000  0.3040  1.0
  As  As4  4  0.1667  0.0000  0.6744  1.0
  S  S5  2  0.0000  0.5000  0.0000  1.0
]