data_LiNbOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   2.69
_cell_angle_alpha   102.79
_cell_angle_beta   102.79
_cell_angle_gamma   115.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbOs2
_chemical_formula_sum   'Li1 Nb1 Os2'
_cell_volume   59.09
_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  0.0  1.0
  Nb  Nb1  1  0.75  0.0  0.0  1.0
  Os  Os2  1  0.82  0.81  0.22  1.0
  Os  Os3  1  0.82  0.19  0.22  1.0

data_LiNbOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.02
_cell_length_c   5.18
_cell_angle_alpha   117.67
_cell_angle_beta   102.79
_cell_angle_gamma   94.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbOs2
_chemical_formula_sum   'Li1 Nb1 Os2'
_cell_volume   59.09
_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  0.0  1.0
  Nb  Nb1  1  -0.0  0.0  0.75  1.0
  Os  Os2  1  0.03  0.81  0.62  1.0
  Os  Os3  1  0.42  0.19  0.01  1.0

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