data_BaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe3
_chemical_formula_sum   'Ba4 Fe12'
_cell_volume   290.46
_cell_formula_units_Z   4
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  0.5  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.46  1.0  0.24  1.0
  Ba  Ba3  1  0.0  1.0  0.75  1.0
  Fe  Fe4  1  0.27  1.0  0.5  1.0
  Fe  Fe5  1  0.27  1.0  0.0  1.0
  Fe  Fe6  1  0.73  1.0  0.5  1.0
  Fe  Fe7  1  0.46  0.0  0.5  1.0
  Fe  Fe8  1  0.46  0.0  0.0  1.0
  Fe  Fe9  1  0.73  1.0  0.0  1.0
  Fe  Fe10  1  0.1  0.63  0.24  1.0
  Fe  Fe11  1  0.37  0.37  0.75  1.0
  Fe  Fe12  1  0.9  0.63  0.24  1.0
  Fe  Fe13  1  0.0  0.73  0.24  1.0
  Fe  Fe14  1  0.46  0.27  0.75  1.0
  Fe  Fe15  1  0.56  0.37  0.75  1.0

data_BaFe3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.93
_cell_length_b   6.99
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaFe3
_chemical_formula_sum   'Ba4 Fe12'
_cell_volume   290.46
_cell_formula_units_Z   4
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  0.25  0.0  1.0
  Ba  Ba1  1  0.0  0.0  1.0  1.0
  Ba  Ba2  1  0.46  0.5  1.0  1.0
  Fe  Fe3  2  0.27  0.25  1.0  1.0
  Fe  Fe4  2  0.46  0.25  0.0  1.0
  Fe  Fe5  2  0.73  0.25  1.0  1.0
  Fe  Fe6  1  0.0  0.5  0.73  1.0
  Fe  Fe7  1  0.1  0.5  0.63  1.0
  Fe  Fe8  1  0.37  0.0  0.37  1.0
  Fe  Fe9  1  0.46  0.0  0.27  1.0
  Fe  Fe10  1  0.56  0.0  0.37  1.0
  Fe  Fe11  1  0.9  0.5  0.63  1.0

Ba Ba Ba Ba Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Ba Ba Ba Ba Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 6 - - o 0 4 o - o 0 3 o - o 1 9 - - o 1 3 o - - 1 5 o - o 2 8 o + o 2 7 o + o 4 7 o + o 5 8 o + o 6 7 o + o 8 9 o - o 10 13 o o o 10 12 - o o 11 14 o o o 11 15 o o o 12 13 + o o 14 15 o o o 