data_SmB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   4.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB4
_chemical_formula_sum   'Sm4 B16'
_cell_volume   210.77
_cell_formula_units_Z   4
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  Sm16  1  0.91  0.31  0.04  1.0
  Sm  Sm17  1  0.87  0.91  0.04  1.0
  Sm  Sm18  1  0.31  0.28  0.04  1.0
  Sm  Sm19  1  0.28  0.87  0.04  1.0
  B  B0  1  0.31  0.34  0.0  1.0
  B  B1  1  0.87  0.85  0.0  1.0
  B  B2  1  0.34  0.87  0.0  1.0
  B  B3  1  0.85  0.31  0.0  1.0
  B  B4  1  0.0  0.0  0.87  1.0
  B  B5  1  0.59  0.59  0.21  1.0
  B  B6  1  0.0  0.0  0.21  1.0
  B  B7  1  0.59  0.59  0.87  1.0
  B  B8  1  0.63  0.22  0.0  1.0
  B  B9  1  0.96  0.63  0.0  1.0
  B  B10  1  0.22  0.56  0.0  1.0
  B  B11  1  0.56  0.96  0.0  1.0
  B  B12  1  0.26  0.28  0.0  1.0
  B  B13  1  0.91  0.26  0.0  1.0
  B  B14  1  0.28  0.93  0.0  1.0
  B  B15  1  0.93  0.91  0.0  1.0

data_SmB4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB4
_chemical_formula_sum   'Sm4 B16'
_cell_volume   210.77
_cell_formula_units_Z   4
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  0.04  0.28  0.87  1.0
  Sm  Sm1  1  0.04  0.31  0.28  1.0
  Sm  Sm2  1  0.04  0.87  0.91  1.0
  Sm  Sm3  1  0.04  0.91  0.31  1.0
  B  B4  1  0.0  0.22  0.56  1.0
  B  B5  1  0.0  0.63  0.22  1.0
  B  B6  1  0.0  0.96  0.63  1.0
  B  B7  1  0.0  0.26  0.28  1.0
  B  B8  1  0.0  0.91  0.26  1.0
  B  B9  1  0.0  0.85  0.31  1.0
  B  B10  1  0.0  0.56  0.96  1.0
  B  B11  1  0.0  0.31  0.34  1.0
  B  B12  1  0.0  0.87  0.85  1.0
  B  B13  1  0.0  0.34  0.87  1.0
  B  B14  1  0.0  0.28  0.93  1.0
  B  B15  1  0.0  0.93  0.91  1.0
  B  B16  1  0.21  0.0  0.0  1.0
  B  B17  1  0.21  0.59  0.59  1.0
  B  B18  1  0.87  0.0  0.0  1.0
  B  B19  1  0.87  0.59  0.59  1.0

Sm Sm Sm Sm B B B B B B B B B B B B B B B B