data_[La6Th2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.9351]
_cell_length_b [4.2626]
_cell_length_c [12.3155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3ThSe6]
_chemical_formula_sum '[La6 Th2 Se12]'
_cell_volume [597.9458]
_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  2  0.1621  0.2500  0.0764  1
  La  La1  2  0.3183  0.7500  0.4938  1
  La  La2  2  0.4185  0.2500  0.8316  1
  Th  Th3  2  0.0441  0.2500  0.6905  1
  Se  Se4  2  0.0818  0.7500  0.8939  1
  Se  Se5  2  0.1078  0.2500  0.4618  1
  Se  Se6  2  0.1814  0.7500  0.2488  1
  Se  Se7  2  0.2414  0.7500  0.7147  1
  Se  Se8  2  0.4052  0.2500  0.0707  1
  Se  Se9  2  0.4798  0.2500  0.6165  1
]