data_LiTl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.87
_cell_angle_alpha   104.27
_cell_angle_beta   104.27
_cell_angle_gamma   35.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Bi
_chemical_formula_sum   'Li1 Tl2 Bi1'
_cell_volume   111.51
_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  0.64  0.0  0.17  1.0
  Tl  Tl2  1  0.41  0.0  0.63  1.0
  Tl  Tl3  1  0.97  0.0  0.37  1.0
  Bi  Bi0  1  0.97  0.0  0.0  1.0

data_LiTl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.83
_cell_length_c   5.87
_cell_angle_alpha   104.27
_cell_angle_beta   90.0
_cell_angle_gamma   107.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Bi
_chemical_formula_sum   'Li1 Tl2 Bi1'
_cell_volume   111.51
_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  0.36  0.83  1.0
  Tl  Tl1  1  0.0  0.03  0.63  1.0
  Tl  Tl2  1  0.0  0.59  0.37  1.0
  Bi  Bi3  1  0.0  0.03  1.0  1.0

Li Tl Tl Bi