data_[La12Tl4Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.7190]
_cell_length_b [14.6905]
_cell_length_c [7.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3TlSe6]
_chemical_formula_sum '[La12 Tl4 Se24]'
_cell_volume [1240.0110]
_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  0.1862  0.0982  0.0209  1.0
  La  La1  4  0.0000  0.4027  0.1073  1.0
  Tl  Tl2  4  0.0000  0.1994  0.4880  1.0
  Se  Se3  8  0.1615  0.4716  0.8154  1.0
  Se  Se4  8  0.1746  0.2689  0.2853  1.0
  Se  Se5  4  0.0000  0.0303  0.3205  1.0
  Se  Se6  4  0.0000  0.2208  0.8557  1.0
]