data_LaNb2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   3.04
_cell_angle_alpha   102.28
_cell_angle_beta   102.28
_cell_angle_gamma   115.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Tl
_chemical_formula_sum   'La1 Nb2 Tl1'
_cell_volume   90.41
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.99  0.54  0.39  1.0
  Nb  Nb2  1  0.99  0.46  0.39  1.0
  Tl  Tl3  1  0.19  0.0  0.0  1.0

data_LaNb2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.86
_cell_length_c   6.01
_cell_angle_alpha   117.84
_cell_angle_beta   102.28
_cell_angle_gamma   94.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Tl
_chemical_formula_sum   'La1 Nb2 Tl1'
_cell_volume   90.41
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.85  0.46  0.44  1.0
  Nb  Nb2  1  0.94  0.54  0.53  1.0
  Tl  Tl3  1  0.0  0.0  0.19  1.0

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