data_BaLiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.82
_cell_angle_alpha   110.74
_cell_angle_beta   110.74
_cell_angle_gamma   58.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiTl2
_chemical_formula_sum   'Ba1 Li1 Tl2'
_cell_volume   129.81
_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  0.95  0.0  0.17  1.0
  Li  Li1  1  0.07  0.0  0.86  1.0
  Tl  Tl2  1  0.83  0.0  0.64  1.0
  Tl  Tl3  1  0.75  0.0  0.92  1.0

data_BaLiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.94
_cell_length_c   6.82
_cell_angle_alpha   110.74
_cell_angle_beta   90.0
_cell_angle_gamma   119.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiTl2
_chemical_formula_sum   'Ba1 Li1 Tl2'
_cell_volume   129.81
_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  0.05  0.83  1.0
  Li  Li1  1  0.0  0.93  0.14  1.0
  Tl  Tl2  1  0.0  0.17  0.36  1.0
  Tl  Tl3  1  0.0  0.25  0.08  1.0

Ba Li Tl Tl