data_[Th12Al12Os8]
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
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8891]
_cell_length_b [15.5191]
_cell_length_c [5.8568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th3Al3Os2]
_chemical_formula_sum '[Th12 Al12 Os8]'
_cell_volume [717.0558]
_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  8  0.0277  0.6091  0.5964  1
  Th  Th1  4  0.1609  0.7500  0.1217  1
  Al  Al2  8  0.1550  0.5348  0.0902  1
  Al  Al3  4  0.1839  0.2500  0.1116  1
  Os  Os4  8  0.1392  0.1085  0.8668  1
]