data_[Sm36Tm21Th3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [19.5976]
_cell_length_b [19.5976]
_cell_length_c [6.1638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm12Tm7Th]
_chemical_formula_sum '[Sm36 Tm21 Th3]'
_cell_volume [2050.1470]
_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
[
  Sm  Sm0  18  0.0016  0.5879  0.5047  1
  Sm  Sm1  18  0.0975  0.5457  0.9393  1
  Tm  Tm2  18  0.0792  0.1644  0.7673  1
  Tm  Tm3  3  0.0000  0.0000  0.5000  1
  Th  Th4  3  0.0000  0.0000  0.0000  1
]