data_Ba2FeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeOs
_chemical_formula_sum   'Ba2 Fe1 Os1'
_cell_volume   112.77
_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  0.53  0.84  0.01  1.0
  Ba  Ba1  1  0.72  0.84  0.28  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.78  0.0  0.15  1.0

data_Ba2FeOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeOs
_chemical_formula_sum   'Ba2 Fe1 Os1'
_cell_volume   112.77
_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  0.53  0.84  0.01  1.0
  Ba  Ba1  1  0.72  0.84  0.28  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.78  0.0  0.15  1.0

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