data_Li2LaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   2.98
_cell_angle_alpha   100.05
_cell_angle_beta   100.05
_cell_angle_gamma   123.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaOs
_chemical_formula_sum   'Li2 La1 Os1'
_cell_volume   77.86
_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  Li1  1  0.82  0.55  0.39  1.0
  Li  Li2  1  0.82  0.45  0.39  1.0
  La  La0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.75  0.0  0.0  1.0

data_Li2LaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.2
_cell_length_c   5.8
_cell_angle_alpha   113.62
_cell_angle_beta   100.05
_cell_angle_gamma   100.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaOs
_chemical_formula_sum   'Li2 La1 Os1'
_cell_volume   77.86
_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  0.83  0.45  0.27  1.0
  Li  Li1  1  0.94  0.55  0.38  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.75  1.0

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