data_[Th16Ga24Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ga  1.8100  1.3000  0.7600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.9306]
_cell_length_b [8.7170]
_cell_length_c [15.0077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Th2Ga3Fe]
_chemical_formula_sum '[Th16 Ga24 Fe8]'
_cell_volume [1037.5010]
_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  0.2384  0.0000  0.5000  1
  Th  Th1  8  0.2500  0.2500  0.2500  1
  Ga  Ga2  16  0.0000  0.2476  0.4149  1
  Ga  Ga3  8  0.0000  0.0000  0.1716  1
  Fe  Fe4  8  0.0000  0.0000  0.3374  1
]