data_[K2Ti2Ni2S6]
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 [P2_1/m]
_cell_length_a [8.3515]
_cell_length_b [3.5579]
_cell_length_c [9.0594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTiNiS3]
_chemical_formula_sum '[K2 Ti2 Ni2 S6]'
_cell_volume [245.9120]
_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  2  0.2272  0.2500  0.2495  1.0
  Ti  Ti1  2  0.3109  0.7500  0.8394  1.0
  Ni  Ni2  2  0.0889  0.2500  0.6024  1.0
  S  S3  2  0.1227  0.2500  0.8611  1.0
  S  S4  2  0.2112  0.7500  0.5460  1.0
  S  S5  2  0.4737  0.7500  0.1437  1.0
]