data_[Sc2Al2S6]
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 [P2_1/m]
_cell_length_a [6.2439]
_cell_length_b [3.7052]
_cell_length_c [10.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScAlS3]
_chemical_formula_sum '[Sc2 Al2 S6]'
_cell_volume [244.9870]
_cell_formula_units_Z [2]
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  2  0.0081  0.2500  0.8411  1.0
  Al  Al1  2  0.4386  0.2500  0.2576  1.0
  S  S2  2  0.2056  0.7500  0.7418  1.0
  S  S3  2  0.2261  0.2500  0.0656  1.0
  S  S4  2  0.3085  0.7500  0.3476  1.0
]