data_[La4Th4Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9758]
_cell_length_b [4.5501]
_cell_length_c [7.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Th2Ru3]
_chemical_formula_sum '[La4 Th4 Ru6]'
_cell_volume [381.9498]
_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
[
  La  La0  4  0.1295  0.0000  0.3668  1
  Th  Th1  4  0.1316  0.5000  0.9057  1
  Ru  Ru2  4  0.1906  0.0000  0.7487  1
  Ru  Ru3  2  0.0000  0.0000  0.0000  1
]