data_[Na2Ti2Fe2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7260]
_cell_length_b [3.4628]
_cell_length_c [8.7786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaTiFeS3]
_chemical_formula_sum '[Na2 Ti2 Fe2 S6]'
_cell_volume [221.0596]
_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
[
  Na  Na0  2  0.2118  0.2500  0.2361  1.0
  Ti  Ti1  2  0.3167  0.7500  0.8406  1.0
  Fe  Fe2  2  0.0864  0.2500  0.6032  1.0
  S  S3  2  0.1065  0.2500  0.8613  1.0
  S  S4  2  0.2121  0.7500  0.5341  1.0
  S  S5  2  0.4478  0.7500  0.1451  1.0
]