data_LiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   146.25
_cell_angle_beta   128.06
_cell_angle_gamma   63.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiOs3
_chemical_formula_sum   'Li1 Os3'
_cell_volume   53.54
_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
  Os  Os1  1  0.0  0.18  0.21  1.0
  Os  Os2  1  0.0  0.0  0.24  1.0
  Os  Os3  1  0.45  0.0  0.03  1.0

data_LiOs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.36
_cell_length_c   4.98
_cell_angle_alpha   115.97
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiOs3
_chemical_formula_sum   'Li1 Os3'
_cell_volume   53.54
_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
  Os  Os1  1  0.0  0.03  0.58  1.0
  Os  Os2  1  0.0  0.24  0.24  1.0
  Os  Os3  1  0.82  0.03  0.03  1.0

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