data_BaNb2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   123.23
_cell_angle_beta   123.23
_cell_angle_gamma   84.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Tl
_chemical_formula_sum   'Ba1 Nb2 Tl1'
_cell_volume   98.74
_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  0.91  1.0
  Nb  Nb1  1  0.0  0.51  0.96  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.51  0.0  0.96  1.0

data_BaNb2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.28
_cell_angle_alpha   118.38
_cell_angle_beta   118.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Tl
_chemical_formula_sum   'Ba1 Nb2 Tl1'
_cell_volume   98.74
_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  0.09  0.0  0.09  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.56  0.51  0.56  1.0
  Tl  Tl3  1  0.04  0.0  0.56  1.0

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