data_Ba2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaFe
_chemical_formula_sum   'Ba2 Ta1 Fe1'
_cell_volume   117.98
_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  0.36  1.0
  Ba  Ba1  1  0.71  0.71  0.31  1.0
  Ta  Ta3  1  0.71  0.71  0.57  1.0
  Fe  Fe2  1  0.0  0.0  0.86  1.0

data_Ba2TaFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaFe
_chemical_formula_sum   'Ba4 Ta2 Fe2'
_cell_volume   235.95
_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  0.0  0.0  0.36  1.0
  Ba  Ba1  2  0.21  0.5  0.31  1.0
  Ta  Ta2  2  0.21  0.5  0.57  1.0
  Fe  Fe3  2  0.0  0.0  0.86  1.0

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