data_[Th12Al2As4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4987]
_cell_length_b [4.2960]
_cell_length_c [8.4414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6AlAs2Se3]
_chemical_formula_sum '[Th12 Al2 As4 Se6]'
_cell_volume [655.2544]
_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
[
  Th  Th0  4  0.0025  0.0000  0.2497  1
  Th  Th1  4  0.1661  0.5000  0.0864  1
  Th  Th2  4  0.1672  0.5000  0.5791  1
  Al  Al3  2  0.0000  0.5000  0.0000  1
  As  As4  4  0.1684  0.0000  0.3345  1
  Se  Se5  4  0.1657  0.0000  0.8315  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]