data_[Ti2Ni2Sn2S6]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4601]
_cell_length_b [3.5450]
_cell_length_c [8.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiSnS3]
_chemical_formula_sum '[Ti2 Ni2 Sn2 S6]'
_cell_volume [225.6398]
_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  2  0.3193  0.2500  0.8395  1.0
  Ni  Ni1  2  0.0658  0.7500  0.6162  1.0
  Sn  Sn2  2  0.1998  0.7500  0.3048  1.0
  S  S3  2  0.1014  0.7500  0.8706  1.0
  S  S4  2  0.2436  0.2500  0.5609  1.0
  S  S5  2  0.4428  0.2500  0.1372  1.0
]