data_Ba2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   42.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbTl
_chemical_formula_sum   'Ba2 Nb1 Tl1'
_cell_volume   159.99
_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  0.0  0.61  1.0
  Ba  Ba1  1  0.48  0.0  0.53  1.0
  Nb  Nb2  1  0.0  0.0  0.7  1.0
  Tl  Tl3  1  0.48  0.0  0.32  1.0

data_Ba2NbTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   5.02
_cell_length_c   6.9
_cell_angle_alpha   111.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbTl
_chemical_formula_sum   'Ba2 Nb1 Tl1'
_cell_volume   159.99
_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  0.61  0.61  1.0
  Ba  Ba1  1  0.52  0.53  0.53  1.0
  Nb  Nb2  1  0.0  0.7  0.7  1.0
  Tl  Tl3  1  0.52  0.32  0.32  1.0

Ba Ba Nb Tl
Ba Ba Nb Tl 0 2 o o o 1 3 o o o 