data_[Y4Th4Fe56B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7647]
_cell_length_b [8.7647]
_cell_length_c [11.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [YThFe14B]
_chemical_formula_sum '[Y4 Th4 Fe56 B4]'
_cell_volume [919.9923]
_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
[
  Y  Y0  4  0.2294  0.7706  0.5000  1
  Th  Th1  4  0.1438  0.8562  0.0000  1
  Fe  Fe2  16  0.0376  0.3595  0.1751  1
  Fe  Fe3  16  0.0658  0.2755  0.3729  1
  Fe  Fe4  8  0.0979  0.0979  0.2023  1
  Fe  Fe5  8  0.1828  0.8172  0.2552  1
  Fe  Fe6  4  0.0000  0.0000  0.3852  1
  Fe  Fe7  4  0.0000  0.5000  0.0000  1
  B  B8  4  0.1232  0.1232  0.5000  1
]