data_[Tm36Th3Sc18]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1112]
_cell_length_b [14.1112]
_cell_length_c [9.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tm12ThSc6]
_chemical_formula_sum '[Tm36 Th3 Sc18]'
_cell_volume [1706.2598]
_cell_formula_units_Z [3]
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  18  0.0511  0.7955  0.0795  1
  Tm  Tm1  18  0.0666  0.8417  0.4171  1
  Th  Th2  3  0.0000  0.0000  0.0000  1
  Sc  Sc3  18  0.0530  0.8397  0.7627  1
]