data_[Sr4Sc8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8177]
_cell_length_b [12.4218]
_cell_length_c [12.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr(ScS2)2]
_chemical_formula_sum '[Sr4 Sc8 S16]'
_cell_volume [613.2543]
_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  0.0000  0.3899  0.2500  1
  Sc  Sc1  8  0.0000  0.1349  0.0671  1
  S  S2  8  0.0000  0.2324  0.6102  1
  S  S3  4  0.0000  0.0663  0.2500  1
  S  S4  4  0.0000  0.5000  0.0000  1
]