data_[La4Tl6Sb2Se12]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8473]
_cell_length_b [4.3605]
_cell_length_c [9.1741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Tl3SbSe6]
_chemical_formula_sum '[La4 Tl6 Sb2 Se12]'
_cell_volume [758.2082]
_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  0.1641  0.0000  0.3310  1
  Tl  Tl1  4  0.1685  0.0000  0.8364  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Sb  Sb3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0047  0.0000  0.2205  1
  Se  Se5  4  0.1534  0.5000  0.0992  1
  Se  Se6  4  0.1752  0.5000  0.5640  1
]