data_Ba2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   132.34
_cell_angle_beta   132.34
_cell_angle_gamma   69.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiFe
_chemical_formula_sum   'Ba2 Ti1 Fe1'
_cell_volume   120.57
_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  0.46  0.0  0.5  1.0
  Ba  Ba1  1  0.0  0.0  0.99  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.46  0.5  1.0

data_Ba2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   6.08
_cell_angle_alpha   113.83
_cell_angle_beta   113.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiFe
_chemical_formula_sum   'Ba2 Ti1 Fe1'
_cell_volume   120.57
_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  0.5  0.04  0.04  1.0
  Ba  Ba1  1  0.99  0.99  0.99  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.04  0.5  0.04  1.0

Ba Ba Ti Fe