data_Li2TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   143.0
_cell_angle_beta   132.36
_cell_angle_gamma   61.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlGe
_chemical_formula_sum   'Li2 Tl1 Ge1'
_cell_volume   78.07
_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  0.0  0.27  0.76  1.0
  Li  Li2  1  0.0  0.0  0.4  1.0
  Tl  Tl3  1  0.0  0.27  0.01  1.0
  Ge  Ge0  1  0.0  0.0  0.3  1.0

data_Li2TlGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.54
_cell_length_c   5.62
_cell_angle_alpha   113.82
_cell_angle_beta   108.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlGe
_chemical_formula_sum   'Li2 Tl1 Ge1'
_cell_volume   78.07
_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  0.4  0.4  1.0
  Li  Li1  1  0.73  0.49  0.49  1.0
  Tl  Tl2  1  0.73  0.74  0.74  1.0
  Ge  Ge3  1  0.0  0.3  0.3  1.0

Li Li Tl Ge
Li Li Tl Ge 0 1 o o o 0 2 o o + 1 3 o o o 