data_[Sm6P2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6090]
_cell_length_b [4.0916]
_cell_length_c [11.7679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm3PBr3]
_chemical_formula_sum '[Sm6 P2 Br6]'
_cell_volume [414.5119]
_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
[
  Sm  Sm0  2  0.0948  0.7500  0.6163  1
  Sm  Sm1  2  0.1238  0.7500  0.1503  1
  Sm  Sm2  2  0.3355  0.2500  0.3718  1
  P  P3  2  0.1225  0.7500  0.3818  1
  Br  Br4  2  0.1287  0.7500  0.8815  1
  Br  Br5  2  0.3679  0.2500  0.1217  1
  Br  Br6  2  0.3819  0.2500  0.6313  1
]