data_[Sm3P1Br7]
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 [P3m1]
_cell_length_a [8.6301]
_cell_length_b [8.6301]
_cell_length_c [6.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sm3PBr7]
_chemical_formula_sum '[Sm3 P1 Br7]'
_cell_volume [440.0830]
_cell_formula_units_Z [1]
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  3  0.3254  0.1627  0.2271  1
  P  P1  1  0.0000  0.0000  0.4253  1
  Br  Br2  3  0.1560  0.3120  0.9857  1
  Br  Br3  3  0.5086  0.0172  0.4469  1
  Br  Br4  1  0.6667  0.3333  0.9805  1
]