data_Ba2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   8.12
_cell_angle_alpha   111.11
_cell_angle_beta   111.11
_cell_angle_gamma   36.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Fe
_chemical_formula_sum   'Ba4 Fe2'
_cell_volume   181.56
_cell_formula_units_Z   2
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  0.81  0.0  0.2  1.0
  Ba  Ba1  1  0.69  0.0  0.14  1.0
  Ba  Ba2  1  0.42  0.0  0.37  1.0
  Ba  Ba3  1  0.31  0.0  0.31  1.0
  Fe  Fe4  1  0.64  0.0  0.7  1.0
  Fe  Fe5  1  0.48  0.0  0.81  1.0

data_Ba2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.96
_cell_length_b   6.41
_cell_length_c   8.12
_cell_angle_alpha   111.11
_cell_angle_beta   90.0
_cell_angle_gamma   108.01
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2Fe
_chemical_formula_sum   'Ba4 Fe2'
_cell_volume   181.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.14  0.38  1.0
  Ba  Ba1  2  0.0  0.25  0.44  1.0
  Fe  Fe2  2  0.0  0.08  0.95  1.0

Ba Ba Ba Ba Fe Fe