data_BaFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   124.74
_cell_angle_beta   124.74
_cell_angle_gamma   81.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Os
_chemical_formula_sum   'Ba1 Fe2 Os1'
_cell_volume   67.38
_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  0.0  0.55  1.0
  Fe  Fe1  1  0.0  0.18  0.77  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.18  0.0  0.77  1.0

data_BaFe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.7
_cell_angle_alpha   117.63
_cell_angle_beta   117.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Os
_chemical_formula_sum   'Ba1 Fe2 Os1'
_cell_volume   67.38
_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  0.55  0.55  0.55  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.59  0.77  0.59  1.0
  Os  Os3  1  0.77  0.59  0.59  1.0

Ba Fe Fe Os