data_[Na4Ni12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [13.8360]
_cell_length_b [3.6435]
_cell_length_c [7.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNi3S2]
_chemical_formula_sum '[Na4 Ni12 S8]'
_cell_volume [360.5700]
_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  4  0.1398  0.0000  0.0568  1.0
  Ni  Ni1  4  0.0539  0.0000  0.3954  1.0
  Ni  Ni2  4  0.0983  0.5000  0.6451  1.0
  Ni  Ni3  4  0.1839  0.5000  0.4118  1.0
  S  S4  4  0.0108  0.5000  0.2180  1.0
  S  S5  4  0.1972  0.0000  0.6929  1.0
]