data_LiLaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   121.07
_cell_angle_beta   118.64
_cell_angle_gamma   90.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaTl2
_chemical_formula_sum   'Li1 La1 Tl2'
_cell_volume   109.52
_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  0.0  0.0  1.0
  La  La0  1  0.0  0.0  0.79  1.0
  Tl  Tl2  1  0.0  0.74  0.96  1.0
  Tl  Tl3  1  0.64  0.0  0.82  1.0

data_LiLaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   61.36
_cell_angle_beta   60.53
_cell_angle_gamma   60.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaTl2
_chemical_formula_sum   'Li1 La1 Tl2'
_cell_volume   109.52
_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  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.79  1.0
  Tl  Tl2  1  0.0  0.36  0.82  1.0
  Tl  Tl3  1  0.74  0.0  0.23  1.0

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