data_Li2TlOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   17.2
_cell_angle_beta   17.2
_cell_angle_gamma   17.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlOs
_chemical_formula_sum   'Li2 Tl1 Os1'
_cell_volume   69.54
_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  0.23  1.0
  Li  Li1  1  0.0  0.0  0.42  1.0
  Tl  Tl3  1  0.0  0.0  0.33  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0

data_Li2TlOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   2.9
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   99.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TlOs
_chemical_formula_sum   'Li4 Tl2 Os2'
_cell_volume   139.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.58  1.0
  Li  Li1  2  0.0  0.0  0.77  1.0
  Tl  Tl2  2  0.0  0.0  0.67  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

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