data_[Sc1Ti2Ag2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.1768]
_cell_length_b [6.1768]
_cell_length_c [6.5137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [ScTi2(AgS3)2]
_chemical_formula_sum '[Sc1 Ti2 Ag2 S6]'
_cell_volume [215.2225]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti1  2  0.3333  0.6667  0.5000  1.0
  Ag  Ag2  2  0.3333  0.6667  0.0000  1.0
  S  S3  6  0.0000  0.3425  0.2811  1.0
]