data_ScTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlSi2
_chemical_formula_sum   'Sc1 Tl1 Si2'
_cell_volume   80.08
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.26  0.0  0.0  1.0
  Si  Si1  1  0.63  0.89  0.63  1.0
  Si  Si2  1  0.63  0.11  0.63  1.0

data_ScTlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   98.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlSi2
_chemical_formula_sum   'Sc1 Tl1 Si2'
_cell_volume   80.08
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.26  0.0  1.0
  Si  Si2  1  0.63  0.63  0.11  1.0
  Si  Si3  1  0.63  0.63  0.89  1.0

Sc Tl Si Si
Sc Tl Si Si 0 1 o o o 2 3 o + o 