data_[Th8Ru2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9144]
_cell_length_b [3.9700]
_cell_length_c [9.4405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th4RuI5]
_chemical_formula_sum '[Th8 Ru2 I10]'
_cell_volume [700.3919]
_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  0.0008  0.0000  0.1975  1
  Th  Th1  4  0.1681  0.5000  0.0489  1
  Ru  Ru2  2  0.0000  0.5000  0.0000  1
  I  I3  4  0.1678  0.0000  0.3249  1
  I  I4  4  0.1680  0.0000  0.7744  1
  I  I5  2  0.0000  0.5000  0.5000  1
]