data_SmB5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.05
_cell_angle_alpha   107.51
_cell_angle_beta   107.51
_cell_angle_gamma   40.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB5
_chemical_formula_sum   'Sm1 B5'
_cell_volume   64.85
_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  Sm5  1  0.89  0.0  0.16  1.0
  B  B0  1  0.38  0.0  0.97  1.0
  B  B1  1  0.69  0.0  0.81  1.0
  B  B2  1  0.53  0.0  0.54  1.0
  B  B3  1  0.87  0.0  0.37  1.0
  B  B4  1  0.29  0.0  0.3  1.0

data_SmB5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.56
_cell_length_c   5.05
_cell_angle_alpha   107.51
_cell_angle_beta   90.0
_cell_angle_gamma   110.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB5
_chemical_formula_sum   'Sm1 B5'
_cell_volume   64.85
_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  0.11  0.84  1.0
  B  B1  1  0.0  0.13  0.63  1.0
  B  B2  1  0.0  0.31  0.19  1.0
  B  B3  1  0.0  0.47  0.46  1.0
  B  B4  1  0.0  0.62  0.03  1.0
  B  B5  1  0.0  0.71  0.7  1.0

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