data_BaNbTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   131.63
_cell_angle_beta   131.63
_cell_angle_gamma   70.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbTl2
_chemical_formula_sum   'Ba1 Nb1 Tl2'
_cell_volume   120.87
_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
  Ba  Ba0  1  0.0  0.48  0.46  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.48  0.0  0.46  1.0
  Tl  Tl3  1  0.0  0.0  0.93  1.0

data_BaNbTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.05
_cell_angle_alpha   114.18
_cell_angle_beta   114.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbTl2
_chemical_formula_sum   'Ba1 Nb1 Tl2'
_cell_volume   120.87
_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
  Ba  Ba0  1  0.99  0.46  0.99  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.46  0.99  0.99  1.0
  Tl  Tl3  1  0.93  0.93  0.93  1.0

Ba Nb Tl Tl