data_LiNiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   2.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiOs
_chemical_formula_sum   'Li1 Ni1 Os1'
_cell_volume   36.28
_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  0.25  1.0
  Ni  Ni1  1  0.0  0.37  0.57  1.0
  Os  Os2  1  0.05  0.18  0.67  1.0

data_LiNiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.49
_cell_length_b   4.1
_cell_length_c   4.1
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiOs
_chemical_formula_sum   'Li1 Ni1 Os1'
_cell_volume   36.28
_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  0.25  0.0  0.0  1.0
  Ni  Ni1  1  0.57  0.0  0.37  1.0
  Os  Os2  1  0.67  0.05  0.18  1.0

Li Ni Os
Li Ni Os 0 2 o o o 1 2 o o o 