data_[Th4B16Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0715]
_cell_length_b [11.7725]
_cell_length_c [3.7079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ThB4Ru]
_chemical_formula_sum '[Th4 B16 Ru4]'
_cell_volume [265.0305]
_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  0.1280  0.1493  0.0000  1
  B  B1  4  0.0258  0.6891  0.5000  1
  B  B2  4  0.1100  0.5447  0.5000  1
  B  B3  4  0.1408  0.9672  0.5000  1
  B  B4  4  0.2168  0.8148  0.5000  1
  Ru  Ru5  4  0.1391  0.4056  0.0000  1
]