data_[Th8Se6O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.7645]
_cell_length_b [3.8840]
_cell_length_c [12.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Th4Se3O4]
_chemical_formula_sum '[Th8 Se6 O8]'
_cell_volume [429.6664]
_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  0.2378  0.0000  0.6961  1
  Th  Th1  2  0.0000  0.0000  0.9754  1
  Th  Th2  2  0.5000  0.0000  0.0043  1
  Se  Se3  4  0.3077  0.0000  0.3812  1
  Se  Se4  2  0.0000  0.0000  0.2812  1
  O  O5  4  0.2532  0.0000  0.0875  1
  O  O6  2  0.0000  0.0000  0.5828  1
  O  O7  2  0.5000  0.0000  0.6257  1
]