data_SmB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB2
_chemical_formula_sum   'Sm2 B4'
_cell_volume   84.4
_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  Sm4  1  0.7  0.37  0.67  1.0
  Sm  Sm5  1  0.7  0.63  0.67  1.0
  B  B0  1  0.7  0.0  0.67  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.7  0.16  0.0  1.0
  B  B3  1  0.7  0.84  0.0  1.0

data_SmB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.4
_cell_length_c   7.61
_cell_angle_alpha   102.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB2
_chemical_formula_sum   'Sm2 B4'
_cell_volume   84.4
_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  1  0.67  0.37  0.07  1.0
  Sm  Sm1  1  0.67  0.63  0.33  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.0  0.16  0.86  1.0
  B  B4  1  0.0  0.84  0.54  1.0
  B  B5  1  0.67  0.0  0.7  1.0

Sm Sm B B B B
Sm Sm B B B B 0 1 o o o 0 4 o o + 1 3 + + + 1 5 o o + 2 4 o o + 2 5 o - + 3 5 - - o 