data_Li3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Tl
_chemical_formula_sum   'Li3 Tl1'
_cell_volume   76.25
_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  0.12  0.12  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.12  0.0  0.12  1.0
  Tl  Tl3  1  0.0  0.0  0.24  1.0

data_Li3Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li3Tl
_chemical_formula_sum   'Li6 Tl2'
_cell_volume   152.5
_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  4  0.44  0.44  0.0  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Tl  Tl2  2  0.26  0.5  0.76  1.0

Li Li Li Tl
Li Li Li Tl 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 