data_Ba2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   3.87
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   109.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeB
_chemical_formula_sum   'Ba2 Fe1 B1'
_cell_volume   106.39
_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  0.51  0.93  0.54  1.0
  Ba  Ba2  1  0.17  0.0  0.85  1.0
  Fe  Fe3  1  0.22  0.93  0.16  1.0
  B  B0  1  0.47  0.0  0.82  1.0

data_Ba2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.93
_cell_length_c   5.92
_cell_angle_alpha   109.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeB
_chemical_formula_sum   'Ba2 Fe1 B1'
_cell_volume   106.39
_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  Ba0  1  0.0  0.83  0.15  1.0
  Ba  Ba1  1  0.07  0.49  0.46  1.0
  Fe  Fe2  1  0.07  0.78  0.84  1.0
  B  B3  1  0.0  0.53  0.18  1.0

Ba Ba Fe B
Ba Ba Fe B 0 3 o + o 1 2 o - + 1 3 o o o 