data_Li2TlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   4.96
_cell_angle_alpha   101.72
_cell_angle_beta   101.72
_cell_angle_gamma   35.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlPb
_chemical_formula_sum   'Li2 Tl1 Pb1'
_cell_volume   91.72
_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  0.76  0.0  0.16  1.0
  Li  Li1  1  0.94  0.0  0.49  1.0
  Tl  Tl3  1  0.81  0.0  0.98  1.0
  Pb  Pb2  1  0.91  0.0  0.63  1.0

data_Li2TlPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.96
_cell_length_c   5.68
_cell_angle_alpha   101.72
_cell_angle_beta   107.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlPb
_chemical_formula_sum   'Li2 Tl1 Pb1'
_cell_volume   91.72
_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  0.16  0.76  1.0
  Li  Li1  1  0.0  0.49  0.94  1.0
  Tl  Tl2  1  0.0  0.98  0.81  1.0
  Pb  Pb3  1  0.0  0.63  0.91  1.0

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