data_[Na12V4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3428]
_cell_length_b [10.3110]
_cell_length_c [8.6077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3VS4]
_chemical_formula_sum '[Na12 V4 S16]'
_cell_volume [740.4504]
_cell_formula_units_Z [4]
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  8  0.0744  0.0574  0.2835  1
  Na  Na1  4  0.1053  0.7500  0.0878  1
  V  V2  4  0.1964  0.7500  0.5118  1
  S  S3  8  0.1745  0.0766  0.9446  1
  S  S4  4  0.0366  0.2500  0.5923  1
  S  S5  4  0.1670  0.7500  0.7625  1
]