data_[Sc4Al4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [3.7207]
_cell_length_b [21.7919]
_cell_length_c [6.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [ScAlS3]
_chemical_formula_sum '[Sc4 Al4 S12]'
_cell_volume [497.6002]
_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  4  0.2500  0.1764  0.2249  1
  Al  Al1  4  0.2500  0.3707  0.1530  1
  S  S2  4  0.2500  0.0849  0.5051  1
  S  S3  4  0.2500  0.2769  0.9803  1
  S  S4  4  0.2500  0.3751  0.5158  1
]