data_[K4Ti2Ni4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [13.4042]
_cell_length_b [3.6119]
_cell_length_c [7.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ti(NiS2)2]
_chemical_formula_sum '[K4 Ti2 Ni4 S8]'
_cell_volume [344.7119]
_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
[
  K  K0  4  0.1332  0.0000  0.5577  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  4  0.1789  0.5000  0.9885  1.0
  S  S3  4  0.0167  0.5000  0.7804  1.0
  S  S4  4  0.1946  0.0000  0.1685  1.0
]