data_[Sm36Th3In18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7220]
_cell_length_b [11.7220]
_cell_length_c [14.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm12ThIn6]
_chemical_formula_sum '[Sm36 Th3 In18]'
_cell_volume [1733.4696]
_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  0.0609  0.2165  0.4099  1
  Sm  Sm1  18  0.0703  0.8808  0.8065  1
  Th  Th2  3  0.0000  0.0000  0.0000  1
  In  In3  18  0.0256  0.5908  0.7142  1
]