data_LiNbOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbOs2
_chemical_formula_sum   'Li1 Nb1 Os2'
_cell_volume   62.66
_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
  Li  Li0  1  0.0  0.0  0.94  1.0
  Nb  Nb1  1  0.44  0.0  0.27  1.0
  Os  Os2  1  0.0  0.0  0.49  1.0
  Os  Os3  1  0.44  0.0  0.22  1.0

data_LiNbOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbOs2
_chemical_formula_sum   'Li1 Nb1 Os2'
_cell_volume   62.66
_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
  Li  Li0  1  0.0  0.0  0.94  1.0
  Nb  Nb1  1  0.44  0.0  0.27  1.0
  Os  Os2  1  0.0  0.0  0.49  1.0
  Os  Os3  1  0.44  0.0  0.22  1.0

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