data_[Na6Zr8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5889]
_cell_length_b [10.6889]
_cell_length_c [7.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.6936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3(ZrS2)4]
_chemical_formula_sum '[Na6 Zr8 S16]'
_cell_volume [608.7550]
_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  0.2500  0.2500  0.5000  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  4  0.2500  0.2500  0.0000  1.0
  Zr  Zr3  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr4  2  0.0000  0.0000  0.5000  1.0
  S  S5  4  0.0000  0.2454  0.5000  1.0
  S  S6  4  0.0000  0.2473  0.0000  1.0
  S  S7  4  0.2263  0.0000  0.4742  1.0
  S  S8  4  0.2476  0.0000  0.9909  1.0
]