data_NaNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   16.07
_cell_angle_beta   16.07
_cell_angle_gamma   16.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiOs2
_chemical_formula_sum   'Na1 Ni1 Os2'
_cell_volume   59.61
_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  0.0  0.0  0.25  1.0
  Os  Os2  1  0.0  0.0  0.68  1.0
  Os  Os3  1  0.0  0.0  0.82  1.0

data_NaNiOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   2.69
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaNiOs2
_chemical_formula_sum   'Na2 Ni2 Os4'
_cell_volume   119.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.75  1.0
  Os  Os2  2  0.0  0.0  0.18  1.0
  Os  Os3  2  0.0  0.0  0.32  1.0

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