data_[Sc8Sn4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7653]
_cell_length_b [12.4567]
_cell_length_c [12.9816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc2SnS4]
_chemical_formula_sum '[Sc8 Sn4 S16]'
_cell_volume [608.8783]
_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
[
  Sc  Sc0  8  0.0000  0.1386  0.0625  1.0
  Sn  Sn1  4  0.0000  0.4065  0.2500  1.0
  S  S2  8  0.0000  0.2335  0.6121  1.0
  S  S3  4  0.0000  0.0610  0.2500  1.0
  S  S4  4  0.0000  0.5000  0.0000  1.0
]