data_[Th6P18Ru18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.7186]
_cell_length_b [6.7186]
_cell_length_c [20.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Th(PRu)3]
_chemical_formula_sum '[Th6 P18 Ru18]'
_cell_volume [791.4105]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.3328  1
  P  P1  18  0.0032  0.6852  0.0936  1
  Ru  Ru2  18  0.0036  0.6582  0.8783  1
]