data_LiTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Mo
_chemical_formula_sum   'Li1 Tl2 Mo1'
_cell_volume   83.58
_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  0.91  1.0
  Tl  Tl2  1  0.0  0.0  0.48  1.0
  Tl  Tl3  1  0.89  0.89  0.69  1.0
  Mo  Mo1  1  0.89  0.89  0.54  1.0

data_LiTl2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTl2Mo
_chemical_formula_sum   'Li2 Tl4 Mo2'
_cell_volume   167.16
_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  0.91  1.0
  Tl  Tl1  2  0.0  0.0  0.48  1.0
  Tl  Tl2  2  0.39  0.5  0.69  1.0
  Mo  Mo3  2  0.39  0.5  0.54  1.0

Li Tl Tl Mo
Li Tl Tl Mo 0 2 - - o 1 3 - - o 2 3 o o o 