data_[Th6Ga18Fe4]
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 [Immm]
_cell_length_a [4.3227]
_cell_length_b [9.8851]
_cell_length_c [12.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Th3Ga9Fe2]
_chemical_formula_sum '[Th6 Ga18 Fe4]'
_cell_volume [530.0648]
_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  0.0000  0.0000  0.3188  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  8  0.0000  0.2803  0.1225  1
  Ga  Ga3  8  0.0000  0.3641  0.3387  1
  Ga  Ga4  2  0.0000  0.5000  0.0000  1
  Fe  Fe5  4  0.0000  0.2112  0.5000  1
]