data_[Li2Ti2Ni2S6]
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 [P2_1/m]
_cell_length_a [7.0018]
_cell_length_b [3.4381]
_cell_length_c [8.5024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiTiNiS3]
_chemical_formula_sum '[Li2 Ti2 Ni2 S6]'
_cell_volume [197.4007]
_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  2  0.2156  0.2500  0.2477  1.0
  Ti  Ti1  2  0.3151  0.7500  0.8270  1.0
  Ni  Ni2  2  0.0954  0.2500  0.5927  1.0
  S  S3  2  0.0824  0.2500  0.8519  1.0
  S  S4  2  0.2576  0.7500  0.5341  1.0
  S  S5  2  0.4247  0.7500  0.1409  1.0
]