data_[Sc2Tl6Sb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8958]
_cell_length_b [11.9370]
_cell_length_c [7.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTl3(SbS3)2]
_chemical_formula_sum '[Sc2 Tl6 Sb4 S12]'
_cell_volume [610.6941]
_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  0.0000  1
  Tl  Tl1  4  0.0000  0.1684  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Sb  Sb3  4  0.0000  0.3333  0.0000  1
  S  S4  8  0.2244  0.1594  0.1956  1
  S  S5  4  0.2475  0.5000  0.1978  1
]