data_Ba2ScOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScOs
_chemical_formula_sum   'Ba2 Sc1 Os1'
_cell_volume   118.23
_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  0.59  0.44  0.91  1.0
  Ba  Ba1  1  0.59  0.56  0.91  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.17  0.0  0.0  1.0

data_Ba2ScOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   113.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScOs
_chemical_formula_sum   'Ba2 Sc1 Os1'
_cell_volume   118.23
_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  0.91  0.59  0.44  1.0
  Ba  Ba1  1  0.91  0.59  0.56  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  -0.0  0.17  0.0  1.0

Ba Ba Sc Os
Ba Ba Sc Os 0 1 o o o 2 3 o o o 