data_[La12Tl4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2321]
_cell_length_b [14.1340]
_cell_length_c [6.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3TlS6]
_chemical_formula_sum '[La12 Tl4 S24]'
_cell_volume [1098.2849]
_cell_formula_units_Z [4]
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  8  0.1880  0.1000  0.0236  1.0
  La  La1  4  0.0000  0.4006  0.0978  1.0
  Tl  Tl2  4  0.0000  0.1966  0.4907  1.0
  S  S3  8  0.1609  0.4766  0.8113  1.0
  S  S4  8  0.1716  0.2681  0.2903  1.0
  S  S5  4  0.0000  0.0307  0.3233  1.0
  S  S6  4  0.0000  0.2191  0.8523  1.0
]