data_BaFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   151.05
_cell_angle_beta   151.05
_cell_angle_gamma   41.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeB
_chemical_formula_sum   'Ba1 Fe1 B1'
_cell_volume   50.31
_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
  Ba  Ba1  1  0.0  0.0  0.43  1.0
  Fe  Fe2  1  0.0  0.0  0.6  1.0
  B  B0  1  0.0  0.0  0.39  1.0

data_BaFeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   110.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFeB
_chemical_formula_sum   'Ba2 Fe2 B2'
_cell_volume   100.63
_cell_formula_units_Z   2
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
  Ba  Ba0  2  0.43  0.0  0.43  1.0
  Fe  Fe1  2  0.1  0.5  0.6  1.0
  B  B2  2  0.39  0.0  0.39  1.0

Ba Fe B
Ba Fe B 0 2 o o o 0 1 o o o 