data_[Pr3Sm6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0862]
_cell_length_b [7.0862]
_cell_length_c [21.3954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [PrSm2Br6]
_chemical_formula_sum '[Pr3 Sm6 Br18]'
_cell_volume [930.4152]
_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
[
  Pr  Pr0  3  0.0000  0.0000  0.6659  1
  Sm  Sm1  3  0.0000  0.0000  0.1684  1
  Sm  Sm2  3  0.0000  0.0000  0.5023  1
  Br  Br3  9  0.0027  0.3396  0.5838  1
  Br  Br4  9  0.0028  0.6540  0.7487  1
]