data_[Tm2Th2Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9696]
_cell_length_b [6.2229]
_cell_length_c [7.1105]
_cell_angle_alpha [89.1259]
_cell_angle_beta [74.1429]
_cell_angle_gamma [89.9716]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm2Th2Ru3]
_chemical_formula_sum '[Tm2 Th2 Ru3]'
_cell_volume [168.9428]
_cell_formula_units_Z [1]
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
[
  Tm  Tm0  2  0.1133  0.6322  0.7820  1
  Th  Th1  2  0.3577  0.8782  0.2833  1
  Ru  Ru2  2  0.2565  0.3212  0.4855  1
  Ru  Ru3  1  0.0000  0.0000  0.0000  1
]