data_[Th8H4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8074]
_cell_length_b [4.2520]
_cell_length_c [10.6713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2HSe3]
_chemical_formula_sum '[Th8 H4 Se12]'
_cell_volume [647.7907]
_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
[
  Th  Th0  4  0.1008  0.5000  0.4425  1
  Th  Th1  4  0.1416  0.0000  0.8155  1
  H  H2  4  0.0713  0.5000  0.6523  1
  Se  Se3  4  0.0533  0.0000  0.2388  1
  Se  Se4  4  0.1538  0.5000  0.0021  1
  Se  Se5  4  0.2269  0.0000  0.6225  1
]