data_[Th16Mg8Si24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.2797]
_cell_length_b [8.5538]
_cell_length_c [14.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Th2MgSi3]
_chemical_formula_sum '[Th16 Mg8 Si24]'
_cell_volume [1047.3824]
_cell_formula_units_Z [8]
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  0.2413  0.0000  0.0000  1
  Th  Th1  8  0.2500  0.2500  0.2500  1
  Mg  Mg2  8  0.0000  0.0000  0.3350  1
  Si  Si3  16  0.0000  0.2438  0.0818  1
  Si  Si4  8  0.0000  0.0000  0.1646  1
]