data_[Sm21C3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.7911]
_cell_length_b [14.7911]
_cell_length_c [9.9632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm7CBr12]
_chemical_formula_sum '[Sm21 C3 Br36]'
_cell_volume [1887.6900]
_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  0.0431  0.1577  0.8536  1
  Sm  Sm1  3  0.0000  0.0000  0.5000  1
  C  C2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0236  0.5859  0.6645  1
  Br  Br4  18  0.0505  0.1833  0.3370  1
]