data_Sc2TlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlSi
_chemical_formula_sum   'Sc2 Tl1 Si1'
_cell_volume   89.54
_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  0.77  1.0
  Sc  Sc1  1  0.21  0.0  0.54  1.0
  Tl  Tl3  1  0.21  0.0  0.14  1.0
  Si  Si2  1  0.0  0.0  0.01  1.0

data_Sc2TlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlSi
_chemical_formula_sum   'Sc2 Tl1 Si1'
_cell_volume   89.54
_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  0.77  1.0
  Sc  Sc1  1  0.21  0.0  0.54  1.0
  Tl  Tl2  1  0.21  0.0  0.14  1.0
  Si  Si3  1  0.0  0.0  0.01  1.0

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