data_SmB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB2
_chemical_formula_sum   'Sm1 B2'
_cell_volume   55.1
_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  Sm2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.25  0.3  0.8  1.0
  B  B1  1  0.25  0.3  0.36  1.0

data_SmB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB2
_chemical_formula_sum   'Sm1 B2'
_cell_volume   55.1
_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  1  0.0  0.0  0.0  1.0
  B  B1  1  0.36  0.25  0.3  1.0
  B  B2  1  0.8  0.25  0.3  1.0

Sm B B
Sm B B 0 1 o o - 0 2 o o o 1 2 o o o 