data_[Sc6Ta2Ag6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8186]
_cell_length_b [7.3355]
_cell_length_c [9.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.2194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3TaAg3S8]
_chemical_formula_sum '[Sc6 Ta2 Ag6 S16]'
_cell_volume [668.5636]
_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  4  0.2500  0.2500  0.5000  1.0
  Sc  Sc1  2  0.0000  0.5000  0.5000  1.0
  Ta  Ta2  2  0.0000  0.0000  0.5000  1.0
  Ag  Ag3  4  0.2500  0.2500  0.0000  1.0
  Ag  Ag4  2  0.0000  0.0000  0.0000  1.0
  S  S5  8  0.0161  0.2419  0.7017  1.0
  S  S6  4  0.2363  0.0000  0.2968  1.0
  S  S7  4  0.2471  0.5000  0.3042  1.0
]