data_[Th8Fe4Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.5255]
_cell_length_b [6.0689]
_cell_length_c [10.8040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Th2FeSn]
_chemical_formula_sum '[Th8 Fe4 Sn4]'
_cell_volume [417.0931]
_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  0.1600  0.3184  0.1166  1
  Th  Th1  4  0.2679  0.1737  0.8150  1
  Fe  Fe2  4  0.0988  0.1728  0.5785  1
  Sn  Sn3  4  0.3555  0.3137  0.4332  1
]