data_BaTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   143.02
_cell_angle_beta   117.43
_cell_angle_gamma   74.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiFe2
_chemical_formula_sum   'Ba1 Ti1 Fe2'
_cell_volume   73.87
_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  0.13  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.65  0.0  0.81  1.0
  Fe  Fe2  1  0.0  0.7  0.32  1.0

data_BaTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   62.57
_cell_angle_beta   71.51
_cell_angle_gamma   71.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiFe2
_chemical_formula_sum   'Ba1 Ti1 Fe2'
_cell_volume   73.87
_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  0.13  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.35  0.81  1.0
  Fe  Fe3  1  0.7  0.0  0.61  1.0

Ba Ti Fe Fe