data_[La4Sc2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1750]
_cell_length_b [12.3877]
_cell_length_c [7.8184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Sc(TlS2)3]
_chemical_formula_sum '[La4 Sc2 Tl6 S12]'
_cell_volume [662.1124]
_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
[
  La  La0  4  0.0000  0.3332  0.0000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1672  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2198  0.1538  0.1967  1.0
  S  S5  4  0.2415  0.0000  0.7967  1.0
]