data_[Sr2Ti2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9389]
_cell_length_b [6.7245]
_cell_length_c [6.7571]
_cell_angle_alpha [119.3924]
_cell_angle_beta [98.3431]
_cell_angle_gamma [93.2884]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrTiS3]
_chemical_formula_sum '[Sr2 Ti2 S6]'
_cell_volume [230.0292]
_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
[
  Sr  Sr0  1  0.2805  0.3192  0.6594  1.0
  Sr  Sr1  1  0.7417  0.6709  0.3309  1.0
  Ti  Ti2  1  0.4766  0.9676  0.0107  1.0
  Ti  Ti3  1  0.9756  0.0390  0.9922  1.0
  S  S4  1  0.1907  0.8743  0.6752  1.0
  S  S5  1  0.2600  0.7679  0.1207  1.0
  S  S6  1  0.3151  0.3208  0.2160  1.0
  S  S7  1  0.7057  0.6849  0.7879  1.0
  S  S8  1  0.7347  0.2268  0.8768  1.0
  S  S9  1  0.8196  0.1285  0.3302  1.0
]