data_[Na1Sm3Br8]
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 [Pmm2]
_cell_length_a [8.1244]
_cell_length_b [18.6747]
_cell_length_c [7.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaSm3Br8]
_chemical_formula_sum '[Na1 Sm3 Br8]'
_cell_volume [1076.4354]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.9799  1
  Sm  Sm1  2  0.2342  0.5000  0.4872  1
  Sm  Sm2  1  0.0000  0.5000  0.0423  1
  Br  Br3  4  0.2511  0.4015  0.1693  1
  Br  Br4  2  0.0000  0.4047  0.6908  1
  Br  Br5  2  0.5000  0.4045  0.6327  1
]