data_ScTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.47
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Tl
_chemical_formula_sum   'Sc1 Ti2 Tl1'
_cell_volume   81.62
_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
  Sc  Sc0  1  0.77  0.0  0.56  1.0
  Ti  Ti1  1  0.17  0.23  0.06  1.0
  Ti  Ti2  1  0.98  0.0  0.37  1.0
  Tl  Tl3  1  0.37  0.23  0.91  1.0

data_ScTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.47
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Tl
_chemical_formula_sum   'Sc1 Ti2 Tl1'
_cell_volume   81.62
_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
  Sc  Sc0  1  0.77  0.0  0.56  1.0
  Ti  Ti1  1  0.17  0.23  0.06  1.0
  Ti  Ti2  1  0.98  0.0  0.37  1.0
  Tl  Tl3  1  0.37  0.23  0.91  1.0

Sc Ti Ti Tl