data_BaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   6.25
_cell_angle_alpha   108.34
_cell_angle_beta   108.34
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe3
_chemical_formula_sum   'Ba1 Fe3'
_cell_volume   83.48
_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  0.44  0.0  0.91  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.75  0.0  0.37  1.0
  Fe  Fe3  1  0.12  0.0  0.46  1.0

data_BaFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.09
_cell_length_c   6.25
_cell_angle_alpha   108.34
_cell_angle_beta   90.0
_cell_angle_gamma   119.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe3
_chemical_formula_sum   'Ba1 Fe3'
_cell_volume   83.48
_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  0.56  0.09  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.25  0.63  1.0
  Fe  Fe3  1  0.0  0.88  0.54  1.0

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