data_[Sm12Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.6800]
_cell_length_b [6.6800]
_cell_length_c [23.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sm2Br3]
_chemical_formula_sum '[Sm12 Br18]'
_cell_volume [925.8132]
_cell_formula_units_Z [6]
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  12  0.0000  0.0000  0.1686  1
  Br  Br1  18  0.0000  0.3359  0.2500  1
]