data_[Li2Ni1P2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.9600]
_cell_length_b [5.9600]
_cell_length_c [6.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [Li2Ni(PS3)2]
_chemical_formula_sum '[Li2 Ni1 P2 S6]'
_cell_volume [210.0196]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.5000  1.0
  Li  Li1  1  0.6667  0.3333  0.0000  1.0
  Ni  Ni2  1  0.3333  0.6667  0.0000  1.0
  P  P3  2  0.0000  0.0000  0.1624  1.0
  S  S4  6  0.0193  0.3439  0.7705  1.0
]