data_Nb2AlOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   145.03
_cell_angle_beta   131.95
_cell_angle_gamma   60.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlOs
_chemical_formula_sum   'Nb2 Al1 Os1'
_cell_volume   64.44
_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  0.61  0.0  0.41  1.0
  Nb  Nb2  1  0.0  0.18  0.2  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.61  1.0

data_Nb2AlOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.35
_cell_length_c   5.34
_cell_angle_alpha   114.03
_cell_angle_beta   107.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlOs
_chemical_formula_sum   'Nb2 Al1 Os1'
_cell_volume   64.44
_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  Nb0  1  0.2  0.59  0.2  1.0
  Nb  Nb1  1  0.8  0.97  0.97  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.39  0.39  0.39  1.0

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