data_[Th12Ir4Ru2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9127]
_cell_length_b [4.1271]
_cell_length_c [8.7598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Ir2RuSe3]
_chemical_formula_sum '[Th12 Ir4 Ru2 Se6]'
_cell_volume [649.9716]
_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  0.0071  0.0000  0.2287  1
  Th  Th1  4  0.1570  0.5000  0.0996  1
  Th  Th2  4  0.1735  0.5000  0.5654  1
  Ir  Ir3  4  0.1667  0.0000  0.3337  1
  Ru  Ru4  2  0.0000  0.5000  0.0000  1
  Se  Se5  4  0.1671  0.0000  0.8329  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]