data_BaTiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   7.02
_cell_angle_alpha   108.67
_cell_angle_beta   108.67
_cell_angle_gamma   57.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiTl2
_chemical_formula_sum   'Ba1 Ti1 Tl2'
_cell_volume   130.3
_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  0.97  0.0  0.27  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.22  0.0  0.59  1.0
  Tl  Tl3  1  0.73  0.0  0.95  1.0

data_BaTiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.86
_cell_length_c   7.02
_cell_angle_alpha   108.67
_cell_angle_beta   90.0
_cell_angle_gamma   118.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiTl2
_chemical_formula_sum   'Ba1 Ti1 Tl2'
_cell_volume   130.3
_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  0.03  0.73  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.27  0.05  1.0
  Tl  Tl3  1  0.0  0.78  0.41  1.0

Ba Ti Tl Tl