data_BaFe2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.94
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Ag
_chemical_formula_sum   'Ba1 Fe2 Ag1'
_cell_volume   85.2
_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  Ba1  1  0.0  0.47  0.5  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.73  0.0  0.5  1.0
  Ag  Ag0  1  0.73  0.47  0.0  1.0

data_BaFe2Ag
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.46
_cell_length_b   4.99
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaFe2Ag
_chemical_formula_sum   'Ba1 Fe2 Ag1'
_cell_volume   85.2
_cell_formula_units_Z   1
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  1  0.0  0.5  0.47  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.73  0.5  0.0  1.0
  Ag  Ag3  1  0.73  0.0  0.47  1.0

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