data_[Ac6Th2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  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 [12.1756]
_cell_length_b [4.3807]
_cell_length_c [12.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ac3ThSe6]
_chemical_formula_sum '[Ac6 Th2 Se12]'
_cell_volume [644.4698]
_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
[
  Ac  Ac0  2  0.1625  0.2500  0.0750  1
  Ac  Ac1  2  0.3159  0.7500  0.4907  1
  Ac  Ac2  2  0.4100  0.2500  0.8308  1
  Th  Th3  2  0.0436  0.2500  0.6853  1
  Se  Se4  2  0.0839  0.7500  0.8912  1
  Se  Se5  2  0.1029  0.2500  0.4594  1
  Se  Se6  2  0.1730  0.7500  0.2472  1
  Se  Se7  2  0.2332  0.7500  0.7082  1
  Se  Se8  2  0.4105  0.2500  0.0763  1
  Se  Se9  2  0.4776  0.2500  0.6163  1
]