data_[Na6Zr6Ni2S16]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0911]
_cell_length_b [7.1586]
_cell_length_c [8.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Zr3NiS8]
_chemical_formula_sum '[Na6 Zr6 Ni2 S16]'
_cell_volume [632.4830]
_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  0.0000  1.0
  Na  Na1  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  4  0.2500  0.2500  0.5000  1.0
  Zr  Zr3  2  0.0000  0.5000  0.5000  1.0
  Ni  Ni4  2  0.0000  0.0000  0.5000  1.0
  S  S5  8  0.0105  0.2205  0.3066  1.0
  S  S6  4  0.2161  0.5000  0.2514  1.0
  S  S7  4  0.2392  0.5000  0.7249  1.0
]