data_[Sc2Ag2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5913]
_cell_length_b [3.7669]
_cell_length_c [7.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScAgS2]
_chemical_formula_sum '[Sc2 Ag2 S4]'
_cell_volume [160.8674]
_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  0.2530  0.7500  0.9937  1.0
  Ag  Ag1  2  0.2002  0.2500  0.5253  1.0
  S  S2  2  0.0282  0.7500  0.2194  1.0
  S  S3  2  0.4828  0.7500  0.7816  1.0
]