data_Ba2FeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeOs
_chemical_formula_sum   'Ba2 Fe1 Os1'
_cell_volume   108.08
_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  0.66  0.0  0.91  1.0
  Ba  Ba1  1  0.0  0.66  0.91  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.66  0.66  0.0  1.0

data_Ba2FeOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2FeOs
_chemical_formula_sum   'Ba4 Fe2 Os2'
_cell_volume   216.15
_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  4  0.33  0.33  0.91  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.16  0.5  0.0  1.0

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