data_[Sm18B3S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8279]
_cell_length_b [11.8279]
_cell_length_c [11.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm6BS12]
_chemical_formula_sum '[Sm18 B3 S36]'
_cell_volume [1345.9745]
_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  0.0543  0.4503  0.3188  1
  B  B1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0434  0.2224  0.4011  1
  S  S3  18  0.0506  0.1813  0.8949  1
]