data_[La6Th8Se16]
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 [C2/m]
_cell_length_a [11.9526]
_cell_length_b [11.9664]
_cell_length_c [8.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(ThSe2)4]
_chemical_formula_sum '[La6 Th8 Se16]'
_cell_volume [856.8733]
_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  0.2500  0.2500  0.5000  1
  La  La1  2  0.0000  0.5000  0.5000  1
  Th  Th2  4  0.2500  0.2500  0.0000  1
  Th  Th3  2  0.0000  0.0000  0.0000  1
  Th  Th4  2  0.0000  0.0000  0.5000  1
  Se  Se5  4  0.0000  0.2485  0.5000  1
  Se  Se6  4  0.0000  0.2545  0.0000  1
  Se  Se7  4  0.2456  0.5000  0.0042  1
  Se  Se8  4  0.2497  0.5000  0.4940  1
]