data_[Sr4Se12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2096]
_cell_length_b [8.8225]
_cell_length_c [11.1027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrSe3S]
_chemical_formula_sum '[Sr4 Se12 S4]'
_cell_volume [619.4940]
_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  0.1923  0.6518  0.6798  1
  Se  Se1  4  0.0428  0.6782  0.3689  1
  Se  Se2  4  0.3382  0.2008  0.0028  1
  Se  Se3  4  0.4320  0.5441  0.3034  1
  S  S4  4  0.1463  0.1580  0.5740  1
]