data_[Th12Ga4Fe8]
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 [C2/m]
_cell_length_a [15.3088]
_cell_length_b [4.2957]
_cell_length_c [8.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3GaFe2]
_chemical_formula_sum '[Th12 Ga4 Fe8]'
_cell_volume [531.9417]
_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  0.0848  0.0000  0.7196  1
  Th  Th1  4  0.1016  0.5000  0.3859  1
  Th  Th2  4  0.2275  0.0000  0.1857  1
  Ga  Ga3  4  0.0822  0.5000  0.9857  1
  Fe  Fe4  4  0.0469  0.0000  0.1357  1
  Fe  Fe5  4  0.2249  0.0000  0.5783  1
]