data_NbMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.39
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoOs2
_chemical_formula_sum   'Nb1 Mo1 Os2'
_cell_volume   63.02
_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  0.89  0.0  0.94  1.0
  Mo  Mo0  1  0.67  0.2  0.5  1.0
  Os  Os2  1  0.98  0.2  0.05  1.0
  Os  Os3  1  0.72  0.0  0.43  1.0

data_NbMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.39
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoOs2
_chemical_formula_sum   'Nb1 Mo1 Os2'
_cell_volume   63.02
_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  0.89  0.0  0.94  1.0
  Mo  Mo1  1  0.67  0.2  0.5  1.0
  Os  Os2  1  0.72  0.0  0.43  1.0
  Os  Os3  1  0.98  0.2  0.05  1.0

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