data_Na2TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   5.22
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiOs
_chemical_formula_sum   'Na2 Ti1 Os1'
_cell_volume   73.57
_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
  Na  Na0  1  0.31  0.84  0.7  1.0
  Na  Na1  1  0.31  0.38  0.7  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.61  0.0  1.0

data_Na2TiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   5.22
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiOs
_chemical_formula_sum   'Na2 Ti1 Os1'
_cell_volume   73.57
_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
  Na  Na0  1  0.31  0.38  0.7  1.0
  Na  Na1  1  0.31  0.84  0.7  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.61  0.0  1.0

Na Na Ti Os
Na Na Ti Os 0 3 o o + 0 2 o + + 0 2 + + + 0 0 + o o 0 1 o o o 0 1 o + o 1 2 o o + 1 3 o o + 1 3 + o + 1 1 + o o 2 3 o - o 