data_SmB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   161.94
_cell_angle_beta   161.94
_cell_angle_gamma   25.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB3
_chemical_formula_sum   'Sm2 B6'
_cell_volume   92.6
_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  Sm6  1  0.0  0.0  0.95  1.0
  Sm  Sm7  1  0.0  0.0  0.31  1.0
  B  B0  1  0.0  0.55  0.0  1.0
  B  B1  1  0.55  0.0  0.0  1.0
  B  B2  1  0.55  0.0  0.82  1.0
  B  B3  1  0.0  0.55  0.82  1.0
  B  B4  1  0.0  0.0  0.41  1.0
  B  B5  1  0.0  0.0  0.85  1.0

data_SmB3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   9.88
_cell_angle_alpha   90.0
_cell_angle_beta   102.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SmB3
_chemical_formula_sum   'Sm4 B12'
_cell_volume   185.21
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.31  0.0  0.31  1.0
  Sm  Sm1  2  0.45  0.5  0.95  1.0
  B  B2  4  0.04  0.22  0.27  1.0
  B  B3  4  0.22  0.22  0.45  1.0
  B  B4  2  0.35  0.5  0.85  1.0
  B  B5  2  0.41  0.0  0.41  1.0

Sm Sm B B B B B B