data_[Cs6Sm2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [8.5297]
_cell_length_b [9.0417]
_cell_length_c [14.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3SmBr6]
_chemical_formula_sum '[Cs6 Sm2 Br12]'
_cell_volume [937.2275]
_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
[
  Cs  Cs0  4  0.2821  0.5693  0.2561  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.1029  0.5496  0.7205  1.0
  Br  Br4  4  0.2334  0.2365  0.5703  1.0
  Br  Br5  4  0.3217  0.6741  0.5494  1.0
]