data_NbAlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlOs2
_chemical_formula_sum   'Nb1 Al1 Os2'
_cell_volume   61.03
_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
  Nb  Nb1  1  0.0  0.0  0.31  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.52  0.0  0.55  1.0
  Os  Os3  1  0.52  0.0  0.06  1.0

data_NbAlOs2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.79
_cell_length_b   8.61
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NbAlOs2
_chemical_formula_sum   'Nb1 Al1 Os2'
_cell_volume   61.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Nb  Nb0  1  0.0  0.69  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.5  0.45  0.0  1.0
  Os  Os3  1  0.5  0.94  0.0  1.0

Nb Al Os Os
Nb Al Os Os 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 o o o 0 2 - o o 0 2 o o o 0 1 o o o 1 3 - o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 