data_[Li8Pa6Ni2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pa  1.5000  1.8000  1.0400
  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 [13.4155]
_cell_length_b [7.3614]
_cell_length_c [7.6933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Pa3NiS8]
_chemical_formula_sum '[Li8 Pa6 Ni2 S16]'
_cell_volume [623.5344]
_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
[
  Li  Li0  4  0.2500  0.2500  0.5000  1
  Li  Li1  2  0.0000  0.0000  0.0000  1
  Li  Li2  2  0.0000  0.5000  0.0000  1
  Pa  Pa3  4  0.2500  0.2500  0.0000  1
  Pa  Pa4  2  0.0000  0.5000  0.5000  1
  Ni  Ni5  2  0.0000  0.0000  0.5000  1
  S  S6  8  0.0018  0.2269  0.7367  1
  S  S7  4  0.2299  0.5000  0.2371  1
  S  S8  4  0.2498  0.0000  0.2677  1
]