data_LiTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.77
_cell_angle_alpha   115.41
_cell_angle_beta   115.41
_cell_angle_gamma   32.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Br
_chemical_formula_sum   'Li1 Tl2 Br1'
_cell_volume   113.41
_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  0.85  0.0  0.57  1.0
  Tl  Tl2  1  0.23  0.0  0.03  1.0
  Tl  Tl3  1  0.98  0.0  0.86  1.0
  Br  Br0  1  0.34  0.0  0.28  1.0

data_LiTl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.77
_cell_length_c   6.35
_cell_angle_alpha   115.41
_cell_angle_beta   106.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Br
_chemical_formula_sum   'Li1 Tl2 Br1'
_cell_volume   113.41
_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  0.57  0.85  1.0
  Tl  Tl1  1  0.0  0.03  0.23  1.0
  Tl  Tl2  1  0.0  0.86  0.98  1.0
  Br  Br3  1  0.0  0.28  0.34  1.0

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