data_NaNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   123.84
_cell_angle_beta   123.84
_cell_angle_gamma   83.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiOs2
_chemical_formula_sum   'Na1 Ni1 Os2'
_cell_volume   56.26
_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
  Ni  Ni1  1  0.07  0.0  0.64  1.0
  Os  Os2  1  0.0  0.0  0.28  1.0
  Os  Os3  1  0.0  0.07  0.64  1.0

data_NaNiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.4
_cell_angle_alpha   118.08
_cell_angle_beta   118.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiOs2
_chemical_formula_sum   'Na1 Ni1 Os2'
_cell_volume   56.26
_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
  Ni  Ni1  1  0.36  0.0  0.43  1.0
  Os  Os2  1  0.43  0.07  0.43  1.0
  Os  Os3  1  0.72  0.0  0.72  1.0

Na Ni Os Os
Na Ni Os Os 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 