data_BaTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   7.38
_cell_angle_alpha   97.02
_cell_angle_beta   97.02
_cell_angle_gamma   38.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Tl
_chemical_formula_sum   'Ba1 Ti2 Tl1'
_cell_volume   111.38
_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  0.92  0.0  0.79  1.0
  Ti  Ti1  1  0.33  0.0  0.5  1.0
  Ti  Ti2  1  0.54  0.0  0.85  1.0
  Tl  Tl3  1  0.27  0.0  0.16  1.0

data_BaTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.96
_cell_length_c   7.38
_cell_angle_alpha   97.02
_cell_angle_beta   90.0
_cell_angle_gamma   109.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Tl
_chemical_formula_sum   'Ba1 Ti2 Tl1'
_cell_volume   111.38
_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  0.08  0.21  1.0
  Ti  Ti1  1  0.0  0.46  0.15  1.0
  Ti  Ti2  1  0.0  0.67  0.5  1.0
  Tl  Tl3  1  0.0  0.73  0.84  1.0

Ba Ti Ti Tl