data_NaTiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   4.42
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   95.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiOs2
_chemical_formula_sum   'Na1 Ti1 Os2'
_cell_volume   61.57
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.08  0.0  0.6  1.0
  Os  Os1  1  0.82  0.21  0.33  1.0
  Os  Os2  1  0.33  0.21  0.88  1.0

data_NaTiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.42
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   95.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiOs2
_chemical_formula_sum   'Na1 Ti1 Os2'
_cell_volume   61.57
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.08  0.0  0.6  1.0
  Os  Os2  1  0.33  0.21  0.88  1.0
  Os  Os3  1  0.82  0.21  0.33  1.0

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