data_[Tm4Sc2Ag6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  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 [C2/m]
_cell_length_a [6.7715]
_cell_length_b [11.7380]
_cell_length_c [6.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Sc(AgS2)3]
_chemical_formula_sum '[Tm4 Sc2 Ag6 S12]'
_cell_volume [496.5756]
_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
[
  Tm  Tm0  4  0.0000  0.3338  0.0000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag2  4  0.0000  0.1701  0.5000  1.0
  Ag  Ag3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2391  0.1619  0.2328  1.0
  S  S5  4  0.2461  0.0000  0.7691  1.0
]