data_[Ce3Sm3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [7.2508]
_cell_length_b [7.2508]
_cell_length_c [19.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CeSmBr6]
_chemical_formula_sum '[Ce3 Sm3 Br18]'
_cell_volume [908.8918]
_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
[
  Ce  Ce0  3  -0.0000  0.0000  0.5000  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0000  1.0
  Br  Br2  18  0.0044  0.3448  0.7493  1.0
]