data_[Ti1Sn1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.5560]
_cell_length_b [3.5561]
_cell_length_c [17.7671]
_cell_angle_alpha [87.0433]
_cell_angle_beta [85.7694]
_cell_angle_gamma [59.9988]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiSnS4]
_chemical_formula_sum '[Ti1 Sn1 S4]'
_cell_volume [194.0156]
_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  1  0.5549  0.5164  0.8289  1
  Sn  Sn1  1  0.4452  0.4833  0.1713  1
  S  S2  1  0.0843  0.1415  0.2573  1
  S  S3  1  0.1970  0.1760  0.9053  1
  S  S4  1  0.8059  0.8251  0.0852  1
  S  S5  1  0.9127  0.8577  0.7521  1
]