data_BaFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2B
_chemical_formula_sum   'Ba1 Fe2 B1'
_cell_volume   66.11
_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  0.53  0.53  0.14  1.0
  Fe  Fe2  1  0.0  0.0  0.72  1.0
  Fe  Fe3  1  0.53  0.53  0.04  1.0
  B  B0  1  0.0  0.0  0.66  1.0

data_BaFe2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFe2B
_chemical_formula_sum   'Ba2 Fe4 B2'
_cell_volume   132.22
_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  0.03  0.5  0.14  1.0
  Fe  Fe1  2  0.0  0.0  0.72  1.0
  Fe  Fe2  2  0.03  0.5  0.04  1.0
  B  B3  2  0.0  0.0  0.66  1.0

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