data_[Sr4Ti4S12]
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 [Pnma]
_cell_length_a [8.4691]
_cell_length_b [3.6928]
_cell_length_c [13.6461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrTiS3]
_chemical_formula_sum '[Sr4 Ti4 S12]'
_cell_volume [426.7750]
_cell_formula_units_Z [4]
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  4  0.0576  0.2500  0.8254  1.0
  Ti  Ti1  4  0.1659  0.7500  0.5588  1.0
  S  S2  4  0.0154  0.7500  0.3979  1.0
  S  S3  4  0.1712  0.7500  0.9911  1.0
  S  S4  4  0.2198  0.2500  0.2129  1.0
]