data_LiTlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlBr4
_chemical_formula_sum   'Li1 Tl1 Br4'
_cell_volume   202.59
_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  Li4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.33  0.33  0.33  1.0
  Br  Br0  1  0.5  0.5  0.83  1.0
  Br  Br1  1  0.5  0.83  0.5  1.0
  Br  Br2  1  0.83  0.5  0.5  1.0
  Br  Br3  1  0.83  0.83  0.83  1.0

data_LiTlBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   16.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTlBr4
_chemical_formula_sum   'Li3 Tl3 Br12'
_cell_volume   607.76
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.67  1.0
  Br  Br2  9  0.11  0.22  0.39  1.0
  Br  Br3  3  0.0  0.0  0.17  1.0

Li Tl Br Br Br Br
Li Tl Br Br Br Br 0 5 - - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 4 - o o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 