data_LaTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   151.72
_cell_angle_beta   142.69
_cell_angle_gamma   47.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTl2Br
_chemical_formula_sum   'La1 Tl2 Br1'
_cell_volume   128.25
_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
  La  La1  1  0.0  0.0  0.01  1.0
  Tl  Tl2  1  0.87  0.0  0.07  1.0
  Tl  Tl3  1  0.0  0.45  0.93  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaTl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.9
_cell_length_c   7.65
_cell_angle_alpha   108.65
_cell_angle_beta   104.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTl2Br
_chemical_formula_sum   'La1 Tl2 Br1'
_cell_volume   128.25
_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
  La  La0  1  0.0  0.01  0.01  1.0
  Tl  Tl1  1  0.0  0.07  0.2  1.0
  Tl  Tl2  1  0.55  0.49  0.49  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

La Tl Tl Br
La Tl Tl Br 0 3 o o o 0 1 - o o 0 2 o - - 1 3 + o o 1 2 + o o 1 2 + - - 2 3 o + + 2 2 o + + 