data_LaNbTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   139.7
_cell_angle_beta   131.19
_cell_angle_gamma   65.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbTl2
_chemical_formula_sum   'La1 Nb1 Tl2'
_cell_volume   107.57
_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  0.51  0.08  1.0
  Nb  Nb1  1  0.0  0.0  0.81  1.0
  Tl  Tl2  1  0.0  0.51  0.01  1.0
  Tl  Tl3  1  0.0  0.0  0.45  1.0

data_LaNbTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   5.02
_cell_length_c   6.07
_cell_angle_alpha   114.41
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbTl2
_chemical_formula_sum   'La1 Nb1 Tl2'
_cell_volume   107.57
_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  0.49  0.57  0.57  1.0
  Nb  Nb1  1  0.0  0.81  0.81  1.0
  Tl  Tl2  1  0.0  0.45  0.45  1.0
  Tl  Tl3  1  0.49  0.5  0.5  1.0

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