data_[Na6Sm2Br12]
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 [P2_1/c]
_cell_length_a [7.3818]
_cell_length_b [7.8198]
_cell_length_c [13.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3SmBr6]
_chemical_formula_sum '[Na6 Sm2 Br12]'
_cell_volume [634.9055]
_cell_formula_units_Z [2]
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  4  0.2928  0.0774  0.7696  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0960  0.0731  0.2400  1.0
  Br  Br4  4  0.2581  0.6935  0.0869  1.0
  Br  Br5  4  0.3830  0.1805  0.0618  1.0
]