data_[Sc2Ag4Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6492]
_cell_length_b [11.3284]
_cell_length_c [6.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScAg2(SnS3)2]
_chemical_formula_sum '[Sc2 Ag4 Sn4 S12]'
_cell_volume [479.5507]
_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  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  4  0.0000  0.1681  0.0000  1.0
  Sn  Sn2  4  0.0000  0.3331  0.5000  1.0
  S  S3  8  0.2432  0.1664  0.7327  1.0
  S  S4  4  0.2409  0.0000  0.2654  1.0
]