data_[Ti6Ni2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-31c]
_cell_length_a [5.8678]
_cell_length_b [5.8678]
_cell_length_c [11.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Ti3NiS6]
_chemical_formula_sum '[Ti6 Ni2 S12]'
_cell_volume [338.6753]
_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
[
  Ti  Ti0  4  0.3333  0.6667  0.0057  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.7500  1.0
  S  S3  12  0.0046  0.3355  0.8720  1.0
]