data_[Na9Sm3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5430]
_cell_length_b [7.5430]
_cell_length_c [20.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3SmBr6]
_chemical_formula_sum '[Na9 Sm3 Br18]'
_cell_volume [998.9222]
_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
[
  Na  Na0  6  0.0000  0.0000  0.1929  1.0
  Na  Na1  3  -0.0000  0.0000  0.5000  1.0
  Sm  Sm2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0177  0.7070  0.0861  1.0
]