data_[Li6Ti4Ni2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  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 [6.0738]
_cell_length_b [10.5100]
_cell_length_c [6.3492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ti2NiS6]
_chemical_formula_sum '[Li6 Ti4 Ni2 S12]'
_cell_volume [384.1573]
_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  0.0000  0.1664  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti2  4  0.0000  0.3327  0.0000  1.0
  Ni  Ni3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2430  0.1657  0.2308  1.0
  S  S5  4  0.2451  0.5000  0.2296  1.0
]