data_Ba2FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   141.6
_cell_angle_beta   128.95
_cell_angle_gamma   65.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeSb
_chemical_formula_sum   'Ba2 Fe1 Sb1'
_cell_volume   124.9
_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  0.0  0.44  1.0
  Ba  Ba1  1  0.1  0.0  0.96  1.0
  Fe  Fe2  1  0.0  0.0  0.13  1.0
  Sb  Sb3  1  0.0  0.76  0.99  1.0

data_Ba2FeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.52
_cell_length_c   6.4
_cell_angle_alpha   115.52
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeSb
_chemical_formula_sum   'Ba2 Fe1 Sb1'
_cell_volume   124.9
_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  0.15  0.04  0.15  1.0
  Ba  Ba1  1  0.56  0.56  0.56  1.0
  Fe  Fe2  1  0.87  0.87  0.87  1.0
  Sb  Sb3  1  0.01  0.77  0.77  1.0

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