data_[Ti4Ni1C2S1]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1312]
_cell_length_b [3.1312]
_cell_length_c [11.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ti4NiC2S]
_chemical_formula_sum '[Ti4 Ni1 C2 S1]'
_cell_volume [99.6937]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.3543  1
  Ti  Ti1  2  0.6667  0.3333  0.1565  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  C  C3  2  0.3333  0.6667  0.2549  1
  S  S4  1  0.6667  0.3333  0.5000  1
]